 | | WUU | | Name: | N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide | | Formula: | C18 H14 Cl2 N2 O3 | | SMILES: | Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CCC2=O)c(Cl)c1 | | InChi: | InChI=1S/C18H14Cl2N2O3/c19-13-4-1-12(15(20)9-13)10-21-18(25)11-2-5-14(6-3-11)22-16(23)7-8-17(22)24/h1-6,9H,7-8,10H2,(H,21,25) | | Definition date: | 2023-10-13 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-26 | | Identifier: | N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide |
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 | | S8T | | Name: | 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine | | Formula: | C17 H17 F S | | SMILES: | CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1 | | InChi: | InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3 | | Synonyms: | Isofloxythepin | | Definition date: | 2020-11-11 | | Last modified: | 2024-09-27 | | Release date: | 2020-12-02 | | Identifier: | 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine |
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 | | 420 | | Name: | N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE | | Formula: | C16 H20 I N3 O3 S | | SMILES: | ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C | | InChi: | InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21) | | Definition date: | 2009-10-19 | | Last modified: | 2024-09-27 | | Identifier: | N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide |
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 | | V2K | | Name: | 4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde | | Formula: | C16 H14 N2 O2 | | SMILES: | COc1ccc2n(c(C)nc2c1)c3ccc(C=O)cc3 | | InChi: | InChI=1S/C16H14N2O2/c1-11-17-15-9-14(20-2)7-8-16(15)18(11)13-5-3-12(10-19)4-6-13/h3-10H,1-2H3 | | Definition date: | 2021-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde |
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 | | T29 | | Name: | TRI166 (BIFUNCTIONAL BORONATE INHIBITOR) | | Formula: | C22 H34 B N5 O5 S | | SMILES: | O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide |
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 | | YPK | | Name: | [(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate | | Formula: | C26 H41 N7 O3 | | SMILES: | CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12 | | InChi: | InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1 | | Synonyms: | HYDROXYETHYLAMINE BACE INHIBITOR | | Definition date: | 2023-12-08 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-29 | | Identifier: | [(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate |
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 | | V2M | | Name: | N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Formula: | C24 H34 N4 O6 | | SMILES: | COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)CO | | InChi: | InChI=1S/C24H34N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,20,26,29-30H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-,20+/m0/s1 | | Synonyms: | N-[(2S)-1-({(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, bound form | | Definition date: | 2020-06-19 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-08 | | Identifier: | N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
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 | | ZA2 | | Name: | [(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | | Formula: | C8 H10 B Cl N O4 | | SMILES: | O[B-](O)(O)CNC(=O)c1ccccc1Cl | | InChi: | InChI=1S/C8H10BClNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1 | | Synonyms: | 2-CHLOROBENZAMIDOMETHYLBORONIC ACID | | Definition date: | 2010-12-15 | | Last modified: | 2024-09-27 | | Identifier: | [(2-chlorophenyl)carbonylamino]methyl-trihydroxy-boron |
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 | | V2N | | Name: | 4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde | | Formula: | C16 H14 N2 O2 | | SMILES: | COc1ccc2nc(C)n(c3ccc(C=O)cc3)c2c1 | | InChi: | InChI=1S/C16H14N2O2/c1-11-17-15-8-7-14(20-2)9-16(15)18(11)13-5-3-12(10-19)4-6-13/h3-10H,1-2H3 | | Definition date: | 2021-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde |
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 | | WUZ | | Name: | N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide | | Formula: | C19 H16 Cl2 N2 O3 | | SMILES: | Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(Cl)c1 | | InChi: | InChI=1S/C19H16Cl2N2O3/c1-11-8-17(24)23(19(11)26)15-6-3-12(4-7-15)18(25)22-10-13-2-5-14(20)9-16(13)21/h2-7,9,11H,8,10H2,1H3,(H,22,25)/t11-/m1/s1 | | Definition date: | 2023-10-13 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-26 | | Identifier: | N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide |
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 | | 424 | | Name: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | | Formula: | C25 H25 Cl2 N3 O4 S | | SMILES: | O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5 | | InChi: | InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2024-09-27 | | Identifier: | (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide |
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 | | ZA3 | | Name: | TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON | | Formula: | C8 H10 B N2 O6 | | SMILES: | O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O | | InChi: | InChI=1S/C8H10BN2O6/c12-8(10-5-9(13,14)15)6-3-1-2-4-7(6)11(16)17/h1-4,13-15H,5H2,(H,10,12)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2024-09-27 | | Identifier: | trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron |
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 | | ZA4 | | Name: | [(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | | Formula: | C8 H10 B F N O4 | | SMILES: | O[B-](O)(O)CNC(=O)c1ccccc1F | | InChi: | InChI=1S/C8H10BFNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2024-09-27 | | Identifier: | [(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron |
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 | | YPP | | Name: | Hydrolyzed piperacillin | | Formula: | C23 H29 N5 O8 S | | SMILES: | O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3 | | InChi: | InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1 | | Synonyms: | (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Definition date: | 2011-01-06 | | Last modified: | 2024-09-27 | | Identifier: | (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | ZA5 | | Name: | [(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | | Formula: | C8 H9 B F2 N O4 | | SMILES: | O[B-](O)(O)CNC(=O)c1c(F)cccc1F | | InChi: | InChI=1S/C8H9BF2NO4/c10-5-2-1-3-6(11)7(5)8(13)12-4-9(14,15)16/h1-3,14-16H,4H2,(H,12,13)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2024-09-27 | | Identifier: | [(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron |
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 | | V2Q | | Name: | 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde | | Formula: | C12 H13 N O3 | | SMILES: | COC1CN(C1)C(=O)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C12H13NO3/c1-16-11-6-13(7-11)12(15)10-4-2-9(8-14)3-5-10/h2-5,8,11H,6-7H2,1H3 | | Definition date: | 2021-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde |
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 | | 427 | | Name: | (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE | | Formula: | C10 H14 B N3 O3 | | SMILES: | OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2 | | InChi: | InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1 | | Definition date: | 2005-06-02 | | Last modified: | 2024-09-27 | | Identifier: | 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine |
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 | | Y8O | | Name: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C24 H37 F2 N5 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)F)C(C)(C)C | | InChi: | InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h10,12-18,27H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)/b27-10-/t12-,13-,14-,15-,16-,17+/m0/s1 | | Definition date: | 2023-01-12 | | Last modified: | 2024-09-27 | | Release date: | 2023-12-06 | | Identifier: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | Y8P | | Name: | (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid | | Formula: | C16 H25 N2 O7 P | | SMILES: | Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O | | InChi: | InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11?,14+/m0/s1 | | Definition date: | 2021-02-10 | | Last modified: | 2024-09-27 | | Release date: | 2021-08-25 | | Identifier: | (1R,3R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid |
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 | | V2T | | Name: | 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide | | Formula: | C12 H11 N3 O2 | | SMILES: | Cn1ccc(NC(=O)c2ccc(C=O)cc2)n1 | | InChi: | InChI=1S/C12H11N3O2/c1-15-7-6-11(14-15)13-12(17)10-4-2-9(8-16)3-5-10/h2-8H,1H3,(H,13,14,17) | | Definition date: | 2021-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide |
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 | | T2G | | Name: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one | | Formula: | C14 H20 N2 O | | SMILES: | N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C | | InChi: | InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3 | | Definition date: | 2020-03-16 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one |
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 | | UO9 | | Name: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H37 N3 O9 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)S(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22+,37-/m0/s1 | | Definition date: | 2022-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-07 | | Identifier: | (1R,2S)-2-{[N-({2-[(S)-benzenesulfinyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | ZT1 | | Name: | N~6~-[(1-methyl-1H-imidazol-5-yl)methyl]-N~6~-propan-2-yl-L-lysine | | Formula: | C14 H26 N4 O2 | | SMILES: | Cn1cncc1CN(CCCCC(N)C(=O)O)C(C)C | | InChi: | InChI=1S/C14H26N4O2/c1-11(2)18(9-12-8-16-10-17(12)3)7-5-4-6-13(15)14(19)20/h8,10-11,13H,4-7,9,15H2,1-3H3,(H,19,20)/t13-/m0/s1 | | Definition date: | 2021-05-28 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-21 | | Identifier: | N~6~-[(1-methyl-1H-imidazol-5-yl)methyl]-N~6~-propan-2-yl-L-lysine |
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 | | WE0 | | Name: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid | | Formula: | C28 H35 N3 O7 | | SMILES: | CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O | | InChi: | InChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1 | | Definition date: | 2016-12-12 | | Last modified: | 2024-09-27 | | Release date: | 2017-12-20 | | Identifier: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid |
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 | | Y8S | | Name: | (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | | Formula: | C24 H39 N3 O8 S | | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | | InChi: | InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17+,18-,19-,20-,23+/m0/s1 | | Definition date: | 2021-02-10 | | Last modified: | 2024-09-27 | | Release date: | 2021-02-17 | | Identifier: | (2~{S})-2-[[(2~{S})-2-[[(1~{R},3~{S},5~{S})-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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