 | | 2RG | | Name: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | | Formula: | C22 H27 N3 O7 S | | SMILES: | O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3 | | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1 | | Synonyms: | ERTAPENEM, bound form POST-ISOMERIZED | | Definition date: | 2010-04-07 | | Last modified: | 2021-03-13 | | Identifier: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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 | | RCC | | Name: | 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid | | Formula: | C35 H38 N4 O7 | | SMILES: | O=C5C(C=C)=C(C(=CC4=N/C(=C2c1nc(c(c1C(=O)C2C(=O)OC)C)Cc3c(c(c(C=O)n3)C)CC)C(CCC(=O)O)C4C)N5)C | | InChi: | InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1 | | Synonyms: | Red chlorophyll catabolite | | Definition date: | 2010-04-02 | | Last modified: | 2021-03-01 | | Identifier: | 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid |
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 | | PR8 | | Name: | 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine | | Formula: | C15 H21 N6 O8 P | | SMILES: | O=P(OC(=O)C1NCCC1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1 | | Synonyms: | prolyl-adenylate | | Definition date: | 2009-07-16 | | Last modified: | 2021-03-01 | | Identifier: | 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine |
|
 | | DGQ | | Name: | (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid | | Formula: | C15 H31 B10 N3 O8 | | SMILES: | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O | | InChi: | InChI=1S/C15H31B10N3O8/c29-9(30)5-4-8(11(33)34)28-13(36)27-7(10(31)32)3-1-2-6-26-12(35)15-14-16(15)18(14)19(14)17(14,15)21(15)20(15,16)22(16,18)24(18,19)23(17,19,21)25(20,21,22)24/h7-8,14,16-25H,1-6H2,(H,26,35)(H,29,30)(H,31,32)(H,33,34)(H2,27,28,36)/t7-,8-/m0/s1 | | Synonyms: | DCCBL | | Definition date: | 2014-04-08 | | Last modified: | 2021-03-01 | | Release date: | 2015-02-18 |
|
 | | TUX | | Name: | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL | | Formula: | C22 H41 N O7 | | SMILES: | O=C(NO)CC1C(OC(=O)CCCCCCCCCCCCC)C(O)C(OC1)CO | | InChi: | InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1 | | Synonyms: | TU-514 | | Definition date: | 2003-03-18 | | Last modified: | 2021-03-01 | | Identifier: | 1,5-anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-tetradecanoyl-D-glucitol |
|
 | | PEU | | Name: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL | | Formula: | C55 H112 O28 | | SMILES: | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC | | InChi: | InChI=1S/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3 | | Synonyms: | PEG 8000 | | Definition date: | 2005-10-31 | | Last modified: | 2021-03-01 | | Identifier: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol |
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 | | E13 | | Name: | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide | | Formula: | C37 H53 N5 O7 S | | SMILES: | O=C(NCC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3(C)C | | InChi: | InChI=1S/C37H53N5O7S/c1-35(2,3)21-38-32(46)29-37(7,8)50-22-42(29)33(47)27(43)25(20-23-16-12-10-13-17-23)39-31(45)28(36(4,5)6)41-30(44)26(40-34(48)49-9)24-18-14-11-15-19-24/h10-19,25-29,43H,20-22H2,1-9H3,(H,38,46)(H,39,45)(H,40,48)(H,41,44)/t25-,26-,27-,28+,29+/m0/s1 | | Synonyms: | KNI-10562 | | Definition date: | 2010-02-05 | | Last modified: | 2021-03-01 | | Identifier: | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide |
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 | | E17 | | Name: | N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide | | Formula: | C42 H62 N6 O7 S | | SMILES: | O=C(NC(C)C(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)CN2CCOCC2)C(C)(C)C)Cc3ccccc3)CSC4(C)C | | InChi: | InChI=1S/C42H62N6O7S/c1-27(40(2,3)4)43-38(53)35-42(8,9)56-26-48(35)39(54)33(50)30(24-28-16-12-10-13-17-28)44-37(52)34(41(5,6)7)46-36(51)32(29-18-14-11-15-19-29)45-31(49)25-47-20-22-55-23-21-47/h10-19,27,30,32-35,50H,20-26H2,1-9H3,(H,43,53)(H,44,52)(H,45,49)(H,46,51)/t27-,30+,32+,33+,34-,35-/m1/s1 | | Synonyms: | KNI-10729 | | Definition date: | 2010-02-05 | | Last modified: | 2021-03-01 | | Identifier: | N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide |
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 | | H37 | | Name: | D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide | | Formula: | C25 H33 Cl N6 O3 | | SMILES: | ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N | | InChi: | InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1 | | Synonyms: | FFRCK | | Definition date: | 2010-11-09 | | Last modified: | 2021-03-01 | | Identifier: | D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide |
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 | | 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 |
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 | | LA2 | | Name: | N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine | | Formula: | C14 H28 N2 O3 S2 | | SMILES: | O=C(O)C(N)CCCCNC(=O)CCCCC(S)CCS | | InChi: | InChI=1S/C14H28N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11(21)8-10-20/h11-12,20-21H,1-10,15H2,(H,16,17)(H,18,19)/t11-,12+/m1/s1 | | Synonyms: | lipoyllysine | | Definition date: | 2008-04-16 | | Last modified: | 2021-03-01 | | Identifier: | N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine |
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 | | 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 |
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 | | LLO | | Name: | N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine | | Formula: | C12 H26 N2 O3 | | SMILES: | O=C(O)C(N)CCCCNC(CC(O)(C)C)C | | InChi: | InChI=1S/C12H26N2O3/c1-9(8-12(2,3)17)14-7-5-4-6-10(13)11(15)16/h9-10,14,17H,4-8,13H2,1-3H3,(H,15,16)/t9-,10-/m0/s1 | | Synonyms: | 4-Hydroxy-4-Methyl-2-Pentanone | | Definition date: | 2010-07-20 | | Last modified: | 2021-03-01 | | Identifier: | N~6~-[(2S)-4-hydroxy-4-methylpentan-2-yl]-L-lysine |
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 | | LN6 | | Name: | N~5~-[(1E)-pentanimidoyl]-L-ornithine | | Formula: | C10 H21 N3 O2 | | SMILES: | O=C(O)C(N)CCCNC(=[N@H])CCCC | | InChi: | InChI=1S/C10H21N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1 | | Synonyms: | N5-(1-iminopentyl)-L-ornithine | | Definition date: | 2010-10-20 | | Last modified: | 2021-03-01 | | Identifier: | N~5~-[(1E)-pentanimidoyl]-L-ornithine |
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 | | 2P0 | | Name: | 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-proline | | Formula: | C7 H13 N O10 P2 | | SMILES: | O=C(N1C(C(=O)O)CCC1)COP(=O)(O)OP(=O)(O)O | | InChi: | InChI=1S/C7H13NO10P2/c9-6(8-3-1-2-5(8)7(10)11)4-17-20(15,16)18-19(12,13)14/h5H,1-4H2,(H,10,11)(H,15,16)(H2,12,13,14)/t5-/m0/s1 | | Synonyms: | diphosphoglycolylproline | | Definition date: | 2011-02-24 | | Last modified: | 2021-03-01 | | Identifier: | 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-proline |
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 | | 00K | | Name: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C28 H44 N6 O4 | | SMILES: | O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN | | InChi: | InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1 | | Synonyms: | MOL-106 | | Definition date: | 2010-10-27 | | Last modified: | 2021-03-01 | | Identifier: | (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 00L | | Name: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C30 H42 N8 O4 | | SMILES: | O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N | | InChi: | InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1 | | Synonyms: | MOL-126 | | Definition date: | 2010-10-28 | | Last modified: | 2021-03-01 | | Identifier: | (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 01K | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | | Formula: | C31 H53 N10 O19 P3 S | | SMILES: | O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)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/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1 | | Synonyms: | Lysine-COENZYME A derivative | | Definition date: | 2007-12-13 | | Last modified: | 2021-03-01 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate |
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 | | MYK | | Name: | N~6~-tetradecanoyl-L-lysine | | Formula: | C20 H40 N2 O3 | | SMILES: | O=C(O)C(N)CCCCNC(=O)CCCCCCCCCCCCC | | InChi: | InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1 | | Synonyms: | N6-myristoyl lysine | | Definition date: | 2011-10-17 | | Last modified: | 2021-03-01 | | Identifier: | N~6~-tetradecanoyl-L-lysine |
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 | | BY6 | | Name: | [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate | | Formula: | C60 H96 N20 O21 S2 | | SMILES: | O=C(N)CC(NCC(C(=O)N)N)c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCNCCCCNCCCN)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C | | InChi: | InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1 | | Synonyms: | Bleomycin A6 | | Definition date: | 2008-02-13 | | Last modified: | 2021-03-01 | | Identifier: | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(1R,2S,3S)-4-{[(1S,2R)-1-{[2-(4-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]carbamoyl}-2-hydroxypropyl]amino}-2-hydroxy-1,3-dimethyl-4-oxobutyl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name) |
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 | | ONW | | Name: | (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine | | Formula: | C9 H21 N O3 | | SMILES: | COCCOC[CH](C)OC[CH](C)N | | InChi: | InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1 | | Synonyms: | Jeffamine | | Definition date: | 2020-03-23 | | Last modified: | 2021-01-15 | | Release date: | 2021-01-20 | | Identifier: | (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine |
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 | | PMY | | Name: | AGLYCON OF PEPLOMYCIN | | Formula: | C48 H67 N17 O10 S2 | | SMILES: | O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N | | InChi: | InChI=1S/C48H67N17O10S2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65)/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-/m0/s1 | | Synonyms: | AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEOMYCINAMIDE | | Definition date: | 1999-07-16 | | Last modified: | 2020-06-17 | | Identifier: | 2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-9-hydroxy-5-[(1R)-1-hydroxyethyl]-13-[(R)-hydroxy(1H-imidazol-4-yl)methyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-N-(3-{[(1S)-1-phenylethyl]amino}propyl)-2,4'-bi-1,3-thiazole-4-carboxamide (non-preferred name) |
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 | | RHE | | Name: | rhenium (IV) hexachloride | | Formula: | Cl6 Re | | SMILES: | Cl[Re](Cl)(Cl)(Cl)(Cl)Cl | | InChi: | InChI=1S/6ClH.Re/h6*1H | | Synonyms: | hexachlororhenate ion | | Definition date: | 2010-03-22 | | Last modified: | 2020-06-17 | | Identifier: | rhenium(6+) hexachloride |
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 | | 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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 | | UM1 | | Name: | (2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]propanoic acid | | Formula: | C8 H15 N3 O4 | | SMILES: | O=C(NC(C(=O)O)C)C(NC(=O)CN)C | | InChi: | InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1 | | Synonyms: | glycyl-D-alanyl-D-alanine | | Definition date: | 2009-03-24 | | Last modified: | 2020-06-17 | | Identifier: | glycyl-D-alanyl-D-alanine |
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