 | | 3ES | | Name: | [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL)PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PROPYL}AMINO)-3-(4-HYDROXY-PHENYL) | | Formula: | C38 H38 N3 O9 P | | SMILES: | OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5 | | InChi: | InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1 | | Definition date: | 2010-11-17 | | Last modified: | 2012-04-02 | | Identifier: | (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[hydroxy-[(1R)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]propanoic acid |
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 | | JBT | | Name: | GDP-N-acetylperosamine-coenzyme A | | Formula: | C39 H64 N13 O30 P5 S | | SMILES: | O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)(OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6 | | InChi: | InChI=1S/C39H64N13O30P5S/c1-15-20(24(55)26(57)37(76-15)80-87(71,72)82-85(67,68)73-9-17-23(54)25(56)35(77-17)52-14-47-22-32(52)49-38(41)50-33(22)60)48-16(2)88-8-7-42-19(53)5-6-43-34(61)29(59)39(3,4)11-75-86(69,70)81-84(65,66)74-10-18-28(79-83(62,63)64)27(58)36(78-18)51-13-46-21-30(40)44-12-45-31(21)51/h12-18,20,23-29,35-37,48,54-59H,5-11H2,1-4H3,(H,42,53)(H,43,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,40,44,45)(H2,62,63,64)(H3,41,49,50,60)/t15-,16+,17-,18-,20-,23-,24+,25-,26+,27-,28-,29+,35-,36-,37-/m1/s1 | | Definition date: | 2012-03-23 | | Last modified: | 2012-03-30 | | Identifier: | (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5S,6R)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | MC4 | | Name: | 2-METHYLACETOACETYL COA | | Formula: | C26 H41 N7 O18 P3 S | | SMILES: | CC(=O)C(C)=C([O-])SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,15,18-20,24,36-37,39H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-1/b25-13-/t15-,18-,19-,20+,24-/m1/s1 | | Definition date: | 2011-05-16 | | Last modified: | 2012-03-23 | | Identifier: | (Z)-1-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxo-but-1-en-1-olate |
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 | | H4S | | Name: | N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide | | Formula: | C50 H100 N2 O7 | | SMILES: | O=C(NC(C(O)C(O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1 | | Definition date: | 2011-05-05 | | Last modified: | 2012-02-17 | | Identifier: | N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide |
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 | | R8G | | Name: | 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | | Formula: | C46 H72 N12 O4 | | SMILES: | O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN8CCN(C)CC8 | | InChi: | InChI=1S/C46H72N12O4/c1-49-17-25-53(26-18-49)11-5-9-47-37-33-35-40-39-36(44(60)57(45(61)41(37)39)15-7-13-55-29-21-51(3)22-30-55)34-38(48-10-6-12-54-27-19-50(2)20-28-54)42(40)46(62)58(43(35)59)16-8-14-56-31-23-52(4)24-32-56/h33-34,47-48H,5-32H2,1-4H3 | | Definition date: | 2011-06-17 | | Last modified: | 2012-02-10 | | Identifier: | 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
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 | | 2PF | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate | | Formula: | C36 H38 F5 N9 O16 P2 | | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F | | InChi: | InChI=1S/C36H38F5N9O16P2/c1-11-3-14-15(4-12(11)2)50-19(53)5-13(20-21(37)23(39)25(41)24(40)22(20)38)36(50)33(46-35(58)47-34(36)57)48(14)6-16(51)27(54)17(52)7-63-67(59,60)66-68(61,62)64-8-18-28(55)29(56)32(65-18)49-10-45-26-30(42)43-9-44-31(26)49/h3-4,9-10,13,16-19,27-29,32,51-56H,5-8H2,1-2H3,(H,59,60)(H,61,62)(H2,42,43,44)(H,47,57,58)/t13-,16+,17-,18-,19-,27+,28-,29-,32-,36+/m1/s1 | | Definition date: | 2010-01-10 | | Last modified: | 2012-01-05 |
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 | | CXG | | Name: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE | | Formula: | C40 H55 N5 O6 | | SMILES: | CNC(=O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C | | InChi: | InChI=1S/C40H55N5O6/c1-38(2,3)32(34(46)41-7)42-36(48)40(50,26-28-16-11-9-12-17-28)24-15-25-45(44-35(47)33(39(4,5)6)43-37(49)51-8)27-29-20-22-31(23-21-29)30-18-13-10-14-19-30/h9-14,16-23,32-33,50H,15,24-27H2,1-8H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/t32-,33-,40-/m1/s1 | | Definition date: | 2010-11-17 | | Last modified: | 2011-12-02 | | Identifier: | methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
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 | | ERA | | Name: | (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide | | Formula: | C41 H75 N O3 | | SMILES: | O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCC=C/CCCCCCC=CC=CCCCCC | | InChi: | InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,15,17,25,27,34,36,39-40,43-44H,3-10,12,14,16,18-24,26,28-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,17-15+,27-25-,36-34+/t39-,40-/m0/s1 | | Definition date: | 2011-04-04 | | Last modified: | 2011-10-07 | | Identifier: | (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide |
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 | | 3GD | | Name: | N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide | | Formula: | C52 H99 N O13 | | SMILES: | O=C(NC(COC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1 | | Definition date: | 2011-08-21 | | Last modified: | 2011-09-30 | | Identifier: | N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide |
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 | | QUX | | Name: | N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide | | Formula: | C51 H101 N O8 | | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CC[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC | | InChi: | InChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1 | | Definition date: | 2011-03-01 | | Last modified: | 2011-06-24 | | Identifier: | N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide |
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 | | QUY | | Name: | (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide | | Formula: | C57 H104 N2 O9 | | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)NCc2ccccc2)[CH](O)[CH](O)CCCCCCCCCCCCCC | | InChi: | InChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50(61)59-48(51(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-54(65)52(63)53(64)55(68-57)56(66)58-45-47-41-37-36-38-42-47/h36-38,41-42,48-49,51-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,51-,52-,53+,54+,55-,57-/m0/s1 | | Definition date: | 2011-03-01 | | Last modified: | 2011-06-24 | | Identifier: | (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide |
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 | | TE2 | | Name: | 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide | | Formula: | C47 H61 N5 O3 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=CC=C3N(c2ccccc2C3(C)C)C)CCCC=4CC=C6/N(c5ccccc5C6(C)C)C | | InChi: | InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30- | | Definition date: | 2010-07-05 | | Last modified: | 2011-06-17 | | Identifier: | 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide |
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 | | JZD | | Name: | 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid | | Formula: | C37 H38 Cl4 N2 O6 | | SMILES: | Clc3cc(cc(Cl)c3OCCCCCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O | | InChi: | InChI=1S/C37H38Cl4N2O6/c38-28-20-24(42-32-16-10-8-14-26(32)36(44)45)21-29(39)34(28)48-18-12-6-4-2-1-3-5-7-13-19-49-35-30(40)22-25(23-31(35)41)43-33-17-11-9-15-27(33)37(46)47/h8-11,14-17,20-23,42-43H,1-7,12-13,18-19H2,(H,44,45)(H,46,47) | | Definition date: | 2009-08-19 | | Last modified: | 2011-06-04 | | Identifier: | 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid |
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 | | 01A | | Name: | 4-Chlorophenacyl-coenzyme A | | Formula: | C29 H41 Cl N7 O17 P3 S | | SMILES: | Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O | | InChi: | InChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1 | | Definition date: | 2008-04-28 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | X2N | | Name: | POSACONAZOLE | | Formula: | C37 H42 F2 N8 O4 | | SMILES: | O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C | | InChi: | InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 | | Definition date: | 2010-01-14 | | Last modified: | 2011-06-04 | | Identifier: | 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol |
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 | | POZ | | Name: | 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol | | Formula: | C37 H42 F2 N8 O4 | | SMILES: | O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC4OC(c3ccc(F)cc3F)(CC4)Cn5ncnc5)cc6)CC7)C(CC)C(O)C | | InChi: | InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)30-7-5-28(6-8-30)43-16-18-44(19-17-43)29-9-11-31(12-10-29)50-21-32-14-15-37(51-32,22-45-24-40-23-41-45)33-13-4-27(38)20-34(33)39/h4-13,20,23-26,32,35,48H,3,14-19,21-22H2,1-2H3/t26-,32-,35-,37+/m0/s1 | | Definition date: | 2009-09-30 | | Last modified: | 2011-06-04 | | Identifier: | 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol |
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 | | PZ3 | | Name: | 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate | | Formula: | C41 H39 N5 O7 S | | SMILES: | O=Cc7oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc6ccc(OC(=O)NCc5ccccc5)cc6)cc7 | | InChi: | InChI=1S/C41H39N5O7S/c1-44-28-42-23-34(44)26-45-25-33(20-29-8-11-36(12-9-29)53-41(48)43-22-30-6-4-3-5-7-30)46(54(49,50)38-16-13-35(51-2)14-17-38)24-32-21-31(10-18-39(32)45)40-19-15-37(27-47)52-40/h3-19,21,23,27-28,33H,20,22,24-26H2,1-2H3,(H,43,48)/t33-/m1/s1 | | Definition date: | 2010-12-17 | | Last modified: | 2011-06-04 | | Identifier: | 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate |
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 | | UD0 | | Name: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid | | Formula: | C25 H34 N5 O22 P3 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(=O)O)C(O)C(/N=C/c3c(cnc(c3O)C)COP(=O)(O)O)C4NC(=O)C)O)O | | InChi: | InChI=1S/C25H34N5O22P3/c1-9-17(33)12(11(5-26-9)7-47-53(40,41)42)6-27-15-16(28-10(2)31)24(50-21(19(15)35)23(37)38)51-55(45,46)52-54(43,44)48-8-13-18(34)20(36)22(49-13)30-4-3-14(32)29-25(30)39/h3-6,13,15-16,18-22,24,33-36H,7-8H2,1-2H3,(H,28,31)(H,37,38)(H,43,44)(H,45,46)(H,29,32,39)(H2,40,41,42)/b27-6+/t13-,15+,16+,18-,19-,20-,21-,22+,24+/m0/s1 | | Definition date: | 2010-07-13 | | Last modified: | 2011-06-04 | | Identifier: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid |
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 | | MK0 | | Name: | 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose | | Formula: | C38 H77 O9 P | | SMILES: | O=P(O)(OC1OC(C(O)C(O)C1O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC | | InChi: | InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1 | | Definition date: | 2010-09-17 | | Last modified: | 2011-06-04 | | Identifier: | 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose |
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 | | 2PQ | | Name: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid | | Formula: | C38 H41 N O5 | | SMILES: | O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C | | InChi: | InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42) | | Definition date: | 2009-02-23 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid |
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 | | V5X | | Name: | (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE | | Formula: | C36 H41 N5 O5 | | SMILES: | O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5c4cc(OC)ccc4nc5C)CCCCCC(=O)NO | | InChi: | InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m1/s1 | | Definition date: | 2007-07-12 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-N~8~-hydroxy-2-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-N~1~-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide |
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 | | NQI | | Name: | N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE | | Formula: | C28 H40 N8 O7 | | SMILES: | O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CC=C | | InChi: | InChI=1S/C28H40N8O7/c1-3-8-19(35-27(42)22(37)14-23(38)43-4-2)25(40)34-20(11-7-12-32-28(30)31)26(41)36-21(24(29)39)13-16-15-33-18-10-6-5-9-17(16)18/h3,5-6,9-10,15,19-22,33,37H,1,4,7-8,11-14H2,2H3,(H2,29,39)(H,34,40)(H,35,42)(H,36,41)(H4,30,31,32)/t19-,20-,21-,22+/m0/s1 | | Definition date: | 2006-11-09 | | Last modified: | 2011-06-04 | | Identifier: | N~2~-[(2S)-2-{[(2R)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-L-arginyl-L-tryptophanamide |
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 | | 6UL | | Name: | TETRACOSYL PALMITATE | | Formula: | C40 H80 O2 | | SMILES: | O=C(OCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 | | Definition date: | 2006-05-24 | | Last modified: | 2011-06-04 | | Identifier: | tetracosyl hexadecanoate |
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 | | AZP | | Name: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE | | Formula: | C32 H43 N5 O9 | | SMILES: | O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N | | InChi: | InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1 | | Definition date: | 2005-07-25 | | Last modified: | 2011-06-04 | | Identifier: | ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name) |
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 | | BD7 | | Name: | N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide | | Formula: | C33 H36 N6 O7 | | SMILES: | O=C(NO)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)Cc3ccccc3)Cc4ccc(O)cc4 | | InChi: | InChI=1S/C33H36N6O7/c1-39(32(43)28(18-25-19-34-21-35-25)37-33(44)46-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)31(42)36-27(30(41)38-45)16-23-12-14-26(40)15-13-23/h2-15,19,21,27-29,40,45H,16-18,20H2,1H3,(H,34,35)(H,36,42)(H,37,44)(H,38,41)/t27-,28-,29-/m0/s1 | | Definition date: | 2009-06-22 | | Last modified: | 2011-06-04 | | Identifier: | N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide |
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