 | | 3GB | | Name: | N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide | | Formula: | C62 H117 N O18 | | SMILES: | O=C(NC(C(O)/C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1 | | Synonyms: | Globotrihexosylceramide | | Definition date: | 2011-08-04 | | Last modified: | 2021-03-01 | | Identifier: | N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide |
|
 | | FD5 | | Name: | [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate | | Formula: | C42 H54 N9 O21 P S4 | | SMILES: | Cc1cc2N=C3C(=O)N(OCC[S](O)(O)c4ccc(NNc5c(N)c6c(O)c(NNc7ccc(cc7)[S](C)(O)O)c(cc6cc5[S](O)(O)O)[S](O)(O)O)cc4)C(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C | | InChi: | InChI=1S/C42H45N9O21PS4/c1-20-14-27-28(15-21(20)2)50(18-29(52)38(54)30(53)19-72-73(58,59)60)40-37(44-27)41(56)51(42(57)45-40)71-12-13-75(63,64)26-10-6-24(7-11-26)46-48-35-31(76(65,66)67)16-22-17-32(77(68,69)70)36(39(55)33(22)34(35)43)49-47-23-4-8-25(9-5-23)74(3,61)62/h4-12,16-17,46-49,55,61-70H,13,18-19,43H2,1-3H3,(H2,58,59,60)/q-1/p-2 | | Synonyms: | FAD DERIVATIVE | | Definition date: | 2013-08-12 | | Last modified: | 2021-03-01 | | Release date: | 2013-10-30 | | Identifier: | [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
|
 | | 3KK | | Name: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate | | Formula: | C25 H42 N7 O18 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(O)(C)C | | InChi: | InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1 | | Synonyms: | 2-Hydroxyisobutyryl-Coenzyme A | | Definition date: | 2014-09-04 | | Last modified: | 2021-03-01 | | Release date: | 2015-03-11 | | Identifier: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate (non-preferred name) |
|
 | | LGN | | Name: | N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide | | Formula: | C62 H117 N O18 | | SMILES: | O=C(NC(COC3OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53(71)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1 | | Synonyms: | Isoglobotrihexosylceramide | | Definition date: | 2011-05-13 | | Last modified: | 2021-03-01 | | Identifier: | N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide |
|
 | | 07P | | Name: | N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide | | Formula: | C55 H107 N O8 | | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1 | | Synonyms: | SMC124 | | Definition date: | 2011-10-03 | | Last modified: | 2020-06-17 | | Identifier: | N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide |
|
 | | 0BU | | Name: | 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic
acid | | Formula: | C35 H26 N4 O21 S6 | | SMILES: | O=S(=O)(O)c1c2c(cc(c1)S(=O)(=O)O)c(ccc2NC(=O)c3cc(ccc3)NC(=O)Nc4cccc(c4)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | | InChi: | InChI=1S/C35H26N4O21S6/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60) | | Synonyms: | NF023 | | Definition date: | 2011-11-23 | | Last modified: | 2020-06-17 | | Identifier: | 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid |
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 | | CHQ | | Name: | CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR | | Formula: | C11 H14 N4 O2 | | SMILES: | O=C1N3CCCC3C(=O)NC1Cc2cncn2 | | InChi: | InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1 | | Synonyms: | (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE | | Definition date: | 2004-06-24 | | Last modified: | 2020-06-17 | | Identifier: | (3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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 | | 0T1 | | Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate | | Formula: | C22 H38 N7 O16 P3 | | SMILES: | O=C(NCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C22H38N7O16P3/c1-4-6-24-13(30)5-7-25-20(33)17(32)22(2,3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1 | | Synonyms: | DETHIACOENZYME A | | Definition date: | 2012-05-29 | | Last modified: | 2020-06-17 | | Release date: | 2013-05-22 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name) |
|
 | | T5E | | Name: | 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1
,3,6,8(2H,7H)-tetrone | | Formula: | C50 H80 N12 O4 | | SMILES: | O=C6c2c5c3c(c(NCCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCCN4CCN(C)CC4)c5C(=O)N6CCCCN7CCN(CC7)C)CCCCN8CCN(C)CC8 | | InChi: | InChI=1S/C50H80N12O4/c1-53-21-29-57(30-22-53)15-7-5-13-51-41-37-39-44-43-40(48(64)61(49(65)45(41)43)19-11-9-17-59-33-25-55(3)26-34-59)38-42(52-14-6-8-16-58-31-23-54(2)24-32-58)46(44)50(66)62(47(39)63)20-12-10-18-60-35-27-56(4)28-36-60/h37-38,51-52H,5-36H2,1-4H3 | | Synonyms: | BMSG-SH2 | | Definition date: | 2011-08-03 | | Last modified: | 2020-06-17 | | Identifier: | 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
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 | | 1F5 | | Name: | (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1
1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de
cahydrodicyclopenta[a,d][8]annulene-1,5-diol | | Formula: | C33 H50 O11 | | SMILES: | O4C(C5OC6C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC(C46O5)COC)(C7OC7)C | | InChi: | InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h12,16-17,19,21-22,24-29,34-36H,8-11,13-15H2,1-7H3/b20-12+/t17-,19+,21+,22-,24-,25-,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1 | | Synonyms: | Cotylenin A | | Definition date: | 2013-01-11 | | Last modified: | 2020-06-17 | | Release date: | 2013-09-25 | | Identifier: | (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) |
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 | | PM0 | | Name: | premithramycin B | | Formula: | C53 H72 O24 | | SMILES: | O=C8c4c(cc3cc(OC2OC(C)C(O)C(OC1OC(C)C(O)C(O)C1)C2)c(c(O)c3c4O)C)CC9C8(OC7OC(C(O)C(OC6OC(C)C(O)C(OC5OC(C)C(O)C(O)(C)C5)C6)C7)C)C(=O)C(C(=O)C)=C(O)C9OC | | InChi: | InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1 | | Synonyms: | (1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}
-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl
2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-
arabino-hexopyranoside | | Definition date: | 2010-12-06 | | Last modified: | 2020-06-17 | | Release date: | 2013-10-09 | | Identifier: | (1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside |
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 | | PPQ | | Name: | PHOSPHINOTHRICIN | | Formula: | C5 H12 N O4 P | | SMILES: | O=P(O)(C)CCC(C(=O)O)N | | InChi: | InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1 | | Synonyms: | 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID | | Definition date: | 2000-09-27 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-2-amino-4-[(R)-hydroxy(methyl)phosphoryl]butanoic acid |
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 | | 1L2 | | Name: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate | | Formula: | C45 H80 O10 | | SMILES: | O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCC=C/CC=C/CCCCC | | InChi: | InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39,42-46,49-51H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-/t38-,39-,42+,43+,44-,45+/m1/s1 | | Synonyms: | 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol | | Definition date: | 2009-08-10 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate |
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 | | 1O2 | | Name: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate | | Formula: | C43 H80 O10 | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1 | | Synonyms: | 1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-glycerol | | Definition date: | 2009-08-10 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate |
|
 | | TYP | | Name: | CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR | | Formula: | C14 H16 N2 O3 | | SMILES: | O=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3 | | InChi: | InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 | | Synonyms: | (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE | | Definition date: | 2004-06-24 | | Last modified: | 2020-06-17 | | Identifier: | (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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 | | U20 | | Name: | uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-acetyl-D-glucosamine | | Formula: | C31 H53 N3 O19 P2 | | SMILES: | O=P(OC1OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 | | Synonyms: | (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox
ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-
pyran-4-yl (3R)-3-hydroxytetradecanoate | | Definition date: | 2007-07-30 | | Last modified: | 2020-06-17 | | Identifier: | (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name) |
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 | | U21 | | Name: | uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acetyl-D-glucosamine | | Formula: | C27 H45 N3 O19 P2 | | SMILES: | O=P(OC1OC(C(O)C(OC(=O)CC(O)CCCCCCC)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C27H45N3O19P2/c1-3-4-5-6-7-8-15(33)11-19(35)47-24-20(28-14(2)32)26(46-16(12-31)22(24)37)48-51(42,43)49-50(40,41)44-13-17-21(36)23(38)25(45-17)30-10-9-18(34)29-27(30)39/h9-10,15-17,20-26,31,33,36-38H,3-8,11-13H2,1-2H3,(H,28,32)(H,40,41)(H,42,43)(H,29,34,39)/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 | | Synonyms: | (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox
ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-
pyran-4-yl (3R)-3-hydroxydecanoate | | Definition date: | 2007-07-31 | | Last modified: | 2020-06-17 | | Identifier: | (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate (non-preferred name) |
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 | | U22 | | Name: | uridine-5'-diphosphate-3-N-(R-3-hydroxylauroyl)-N-acetyl-D-glucosamine | | Formula: | C29 H50 N4 O18 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(NC(=O)CC(O)CCCCCCCCC)C3NC(=O)C)CO)O)O | | InChi: | InChI=1S/C29H50N4O18P2/c1-3-4-5-6-7-8-9-10-17(36)13-21(38)31-22-23(30-16(2)35)28(49-18(14-34)24(22)39)50-53(45,46)51-52(43,44)47-15-19-25(40)26(41)27(48-19)33-12-11-20(37)32-29(33)42/h11-12,17-19,22-28,34,36,39-41H,3-10,13-15H2,1-2H3,(H,30,35)(H,31,38)(H,43,44)(H,45,46)(H,32,37,42)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 | | Synonyms: | (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-hydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-pyran-2-y
l [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen
diphosphate | | Definition date: | 2009-07-30 | | Last modified: | 2020-06-17 | | Identifier: | (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-hydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | DR7 | | Name: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,
6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER | | Formula: | C38 H52 N6 O7 | | SMILES: | O=C(OC)NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C | | InChi: | InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | | Synonyms: | ATAZANAVIR | | Definition date: | 2005-09-26 | | Last modified: | 2020-06-17 | | Identifier: | methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name) |
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 | | DR9 | | Name: | 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL | | Formula: | C40 H75 O10 P | | SMILES: | O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCC=C/CCCCCCCC)CCCCCCCC=C/CCCCCC | | InChi: | InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 | | Synonyms: | (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL
(9E)-OCTADEC-9-ENOATE | | Definition date: | 2005-02-25 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-3-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate |
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 | | ZGA | | Name: | Zaragozic acid A | | Formula: | C35 H46 O14 | | SMILES: | O=C(O)C1(O)C(OC2(OC1(C(=O)O)C(OC(=O)/C=C/C(C)CC(C)CC)C2O)CCC(=C)C(OC(=O)C)C(C)Cc3ccccc3)C(=O)O | | InChi: | InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1 | | Synonyms: | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-eno
yl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | | Definition date: | 2011-10-27 | | Last modified: | 2020-06-17 | | Identifier: | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name) |
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 | | 2K2 | | Name: | PKC412 | | Formula: | C35 H30 N4 O4 | | SMILES: | O=C(c1ccccc1)N(C9C(OC)C8(OC(n6c5c3n8c2ccccc2c3c4c(C(=O)NC4)c5c7ccccc67)C9)C)C | | InChi: | InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 | | Synonyms: | N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonon
a[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide | | Definition date: | 2013-11-13 | | Last modified: | 2020-06-17 | | Release date: | 2015-04-01 | | Identifier: | N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide |
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 | | VBN | | Name: | (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met
hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide | | Formula: | C35 H39 N5 O11 | | SMILES: | O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)C2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc(O)c5O | | InChi: | InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19-,26+,27+/m1/s1 | | Synonyms: | vibriobactin | | Definition date: | 2011-04-06 | | Last modified: | 2020-06-17 | | Identifier: | (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
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 | | GIO | | Name: | CYCLO-(GLYCINE-L-PROLINE) INHIBITOR | | Formula: | C7 H10 N2 O2 | | SMILES: | O=C1N2C(C(=O)NC1)CCC2 | | InChi: | InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1 | | Synonyms: | (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE | | Definition date: | 2004-06-23 | | Last modified: | 2020-06-17 | | Identifier: | (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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 | | GMM | | Name: | GLUCOSE MONOMYCOLATE | | Formula: | C66 H126 O8 | | SMILES: | O=C(OCC1OC(O)C(O)C(O)C1O)C(CCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC=C/CCCCCCCCC=C/CCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1 | | Synonyms: | 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIENOYL]-ALPHA-D-IDOPYRANOSE | | Definition date: | 2006-10-19 | | Last modified: | 2020-06-17 | | Identifier: | 6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose |
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