| W2P | Name: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide | Formula: | C27 H28 Cl F3 N6 O2 | SMILES: | FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4 | InChi: | InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35) | Definition date: | 2012-12-06 | Last modified: | 2024-09-27 | Release date: | 2013-01-11 | Identifier: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide |
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| 0GJ | Name: | L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide | Formula: | C14 H28 Cl N6 O5 | SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)CNC(=O)C(N)CCC(=O)O | InChi: | InChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1 | Definition date: | 2008-10-08 | Last modified: | 2024-09-27 | Identifier: | L-alpha-glutamyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]glycinamide |
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| TMD | Name: | (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE | Formula: | C10 H21 N O3 | SMILES: | O=C(O)C(NC)C(O)C(CCCC)C | InChi: | InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 4-butyl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid |
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| T7P | Name: | N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide | Formula: | C12 H12 F N O3 S | SMILES: | C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)cc2 | InChi: | InChI=1S/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3/t12-/m1/s1 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide |
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| SEB | Name: | O-BENZYLSULFONYL-SERINE | Formula: | C10 H13 N O5 S | SMILES: | O=C(O)C(N)COS(=O)(=O)Cc1ccccc1 | InChi: | InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 | Definition date: | 1999-08-12 | Last modified: | 2024-09-27 | Identifier: | O-(benzylsulfonyl)-L-serine |
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| X1B | Name: | {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde | Formula: | C18 H19 N5 O4 | SMILES: | O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1 | InChi: | InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1 | Synonyms: | CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY) | Definition date: | 2023-10-18 | Last modified: | 2024-09-27 | Release date: | 2023-11-29 | Identifier: | {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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| T7S | Name: | 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one | Formula: | C13 H22 N2 O2 | SMILES: | N1(CCCCC1)C(C2CCN(CC2)C(C)=O)=O | InChi: | InChI=1S/C13H22N2O2/c1-11(16)14-9-5-12(6-10-14)13(17)15-7-3-2-4-8-15/h12H,2-10H2,1H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one |
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| SEF | Name: | ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate | Formula: | C20 H37 F N O4 P | SMILES: | FP(=O)(OCC)CCCCCCCCCCOC(=O)NCCCCCC#C | InChi: | InChI=1S/C20H37FNO4P/c1-3-5-6-11-14-17-22-20(23)25-18-15-12-9-7-8-10-13-16-19-27(21,24)26-4-2/h1H,4-19H2,2H3,(H,22,23)/t27-/m1/s1 | Definition date: | 2013-03-22 | Last modified: | 2024-09-27 | Release date: | 2013-04-10 | Identifier: | ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate |
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| SEI | Name: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE | Formula: | C29 H37 F5 N4 O6 | SMILES: | O=C(c2ccc(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)CCC1)C(C)C)cc2)N3CCOCC3 | InChi: | InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1 | Synonyms: | MDL 101,146 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide |
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| T7Y | Name: | N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide | Formula: | C12 H14 N2 O2 | SMILES: | N2(c1cccc(c1)NC(C)=O)CCCC2=O | InChi: | InChI=1S/C12H14N2O2/c1-9(15)13-10-4-2-5-11(8-10)14-7-3-6-12(14)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,15) | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide |
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| TMM | Name: | 1,3,5-BENZENETRICARBOXYLIC ACID | Formula: | C9 H6 O6 | SMILES: | O=C(O)c1cc(cc(C(=O)O)c1)C(=O)O | InChi: | InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | benzene-1,3,5-tricarboxylic acid |
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| SEM | Name: | O-benzyl-L-serine | Formula: | C10 H13 N O3 | SMILES: | O=C(O)C(N)COCc1ccccc1 | InChi: | InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 | Synonyms: | (2S)-2-azanyl-3-phenylmethoxy-propanoic acid | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | O-benzyl-L-serine |
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| J13 | Name: | (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate | Formula: | C15 H26 N4 O7 | SMILES: | C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-] | InChi: | InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1 | Definition date: | 2016-03-22 | Last modified: | 2024-09-27 | Release date: | 2017-04-12 | Identifier: | (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate |
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| K9J | Name: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one | Formula: | C29 H38 N6 O3 | SMILES: | c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O | InChi: | InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1 | Definition date: | 2018-11-14 | Last modified: | 2024-09-27 | Release date: | 2018-12-12 | Identifier: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one |
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| V8U | Name: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | Formula: | C33 H38 N4 O6 | SMILES: | CCC1=C(C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | InChi: | InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41) | Definition date: | 2023-02-27 | Last modified: | 2024-09-27 | Release date: | 2024-02-28 | Identifier: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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| K9M | Name: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one | Formula: | C24 H27 N5 O | SMILES: | c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5 | InChi: | InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3 | Definition date: | 2018-11-14 | Last modified: | 2024-09-27 | Release date: | 2018-12-12 | Identifier: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one |
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| 0H8 | Name: | N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide | Formula: | C19 H35 N4 O8 P | SMILES: | O=C(NC(CCCCN)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC1 | InChi: | InChI=1S/C19H35N4O8P/c1-12(2)17(21-14(24)8-9-16(25)26)19(28)23-11-5-6-13(23)18(27)22-15(32(29,30)31)7-3-4-10-20/h12-13,15,17H,3-11,20H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)(H2,29,30,31)/t13-,15+,17-/m0/s1 | Definition date: | 2009-01-16 | Last modified: | 2024-09-27 | Identifier: | N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide |
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| K9P | Name: | 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one | Formula: | C19 H23 N O2 | SMILES: | CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23 | InChi: | InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1 | Definition date: | 2015-08-11 | Last modified: | 2024-09-27 | Release date: | 2015-08-26 | Identifier: | 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one |
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| W3F | Name: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide | Formula: | C30 H27 F N4 O5 | SMILES: | O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1 | InChi: | InChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1 | Definition date: | 2023-09-22 | Last modified: | 2024-09-27 | Release date: | 2023-12-13 | Identifier: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
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| K9Q | Name: | (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide | Formula: | C20 H25 N3 O2 | SMILES: | NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3 | InChi: | InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1 | Definition date: | 2019-05-08 | Last modified: | 2024-09-27 | Release date: | 2019-08-28 | Identifier: | (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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| K9W | Name: | (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide | Formula: | C21 H24 N4 O | SMILES: | NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3 | InChi: | InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1 | Definition date: | 2019-05-08 | Last modified: | 2024-09-27 | Release date: | 2019-08-28 | Identifier: | (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide |
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| K9Z | Name: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide | Formula: | C21 H24 N4 O2 | SMILES: | NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3 | InChi: | InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/m0/s1 | Definition date: | 2019-05-08 | Last modified: | 2024-09-27 | Release date: | 2019-08-28 | Identifier: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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| KA8 | Name: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide | Formula: | C21 H23 F N4 O | SMILES: | NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3 | InChi: | InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1 | Definition date: | 2019-05-08 | Last modified: | 2024-09-27 | Release date: | 2019-08-28 | Identifier: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
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| 0I5 | Name: | N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide | Formula: | C22 H32 F N3 O4 | SMILES: | O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2 | InChi: | InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1 | Synonyms: | Morpholino-Leu-homoPhe-FMK | Definition date: | 2008-09-14 | Last modified: | 2024-09-27 | Identifier: | N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide |
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| KAC | Name: | 4-(benzoylamino)butanoic acid | Formula: | C11 H13 N O3 | SMILES: | O=C(NCCCC(=O)O)c1ccccc1 | InChi: | InChI=1S/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14) | Definition date: | 2014-10-07 | Last modified: | 2024-09-27 | Release date: | 2014-12-03 | Identifier: | 4-(benzoylamino)butanoic acid |
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