| 3FB | Name: | (3S)-3-AMINO-4-PHENYLBUTANOIC ACID | Formula: | C10 H13 N O2 | SMILES: | O=C(O)CC(N)Cc1ccccc1 | InChi: | InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 | Definition date: | 2002-08-05 | Last modified: | 2023-11-03 | Identifier: | (3S)-3-amino-4-phenylbutanoic acid |
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| 3FG | Name: | (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid | Formula: | C8 H9 N O4 | SMILES: | O=C(O)C(c1cc(O)cc(O)c1)N | InChi: | InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 | Definition date: | 2009-03-27 | Last modified: | 2023-11-03 | Identifier: | (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid |
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| RRD | Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C24 H21 Cl N4 O4 | SMILES: | O=C(CN1CC(C(=O)Nc2cncc3ccccc32)c2cc(Cl)ccc2C1=O)NC1COC1 | InChi: | InChI=1S/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| RRU | Name: | 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile | Formula: | C26 H23 Cl N4 O3 S | SMILES: | N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc32)C1 | InChi: | InChI=1S/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
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| RS6 | Name: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C24 H22 Cl F N4 O3 | SMILES: | Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC(C)C)C(=O)c2ccc(Cl)cc21 | InChi: | InChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| 3GL | Name: | (2S,4S)-2-amino-4-hydroxy-pentanedioic acid | Formula: | C5 H9 N O5 | SMILES: | O=C(O)C(N)CC(O)C(=O)O | InChi: | InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1 | Synonyms: | 4-HYDROXY-GLUTAMIC-ACID | Definition date: | 2010-11-03 | Last modified: | 2023-11-03 | Identifier: | (2S,4S)-2-amino-4-hydroxypentanedioic acid (non-preferred name) |
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| RSL | Name: | 4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate | Formula: | C18 H15 Cl N2 O4 S | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)OS(C)(=O)=O | InChi: | InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-5-6-16-13(9-15)10-20-11-17(16)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22) | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate |
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| RT4 | Name: | (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C24 H21 Cl N4 O3 | SMILES: | Clc1ccc2C(=O)N(CC(c2c1)C(=O)Nc1cncc2ccccc21)CC(=O)NC1CC1 | InChi: | InChI=1S/C24H21ClN4O3/c25-15-5-8-18-19(9-15)20(12-29(24(18)32)13-22(30)27-16-6-7-16)23(31)28-21-11-26-10-14-3-1-2-4-17(14)21/h1-5,8-11,16,20H,6-7,12-13H2,(H,27,30)(H,28,31)/t20-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| RT9 | Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C24 H22 Cl N3 O5 S | SMILES: | COC1(CC1)CS(=O)(=O)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21 | InChi: | InChI=1S/C24H22ClN3O5S/c1-33-24(8-9-24)14-34(31,32)28-13-20(19-10-16(25)6-7-18(19)23(28)30)22(29)27-21-12-26-11-15-4-2-3-5-17(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,27,29)/t20-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| BHD | Name: | (3S)-3-hydroxy-L-aspartic acid | Formula: | C4 H7 N O5 | SMILES: | O=C(O)C(O)C(C(=O)O)N | InChi: | InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1 | Synonyms: | BETA-HYDROXYASPARTIC ACID | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | (3S)-3-hydroxy-L-aspartic acid |
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| RTS | Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide | Formula: | C22 H21 Cl N4 O4 S | SMILES: | CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21 | InChi: | InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
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| RTY | Name: | 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid | Formula: | C14 H20 Br N O4 | SMILES: | BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1 | InChi: | InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1 | Definition date: | 2009-07-01 | Last modified: | 2023-11-03 | Identifier: | 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid |
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| BIF | Name: | (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID | Formula: | C15 H15 N O2 | SMILES: | O=C(O)C(N)Cc1ccc(cc1)c2ccccc2 | InChi: | InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1 | Synonyms: | BIPHENYLALANINE | Definition date: | 2005-03-29 | Last modified: | 2023-11-03 | Identifier: | (2S)-2-amino-3-biphenyl-4-ylpropanoic acid (non-preferred name) |
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| BIL | Name: | (3R,4S)-3-amino-4-methylhexanoic acid | Formula: | C7 H15 N O2 | SMILES: | O=C(O)CC(N)C(CC)C | InChi: | InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1 | Synonyms: | (R,S)-beta-3-homoisoleucine | Definition date: | 2008-02-05 | Last modified: | 2023-11-03 | Identifier: | (3R,4S)-3-amino-4-methylhexanoic acid |
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| RV0 | Name: | (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide | Formula: | C20 H18 Cl N3 O3 S | SMILES: | Clc1ccc2c(c1)C(CNS2(=O)=O)(CC)C(=O)Nc1cncc2ccccc21 | InChi: | InChI=1S/C20H18ClN3O3S/c1-2-20(12-23-28(26,27)18-8-7-14(21)9-16(18)20)19(25)24-17-11-22-10-13-5-3-4-6-15(13)17/h3-11,23H,2,12H2,1H3,(H,24,25)/t20-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
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| BIU | Name: | 5-bromo-L-isoleucine | Formula: | C6 H12 Br N O2 | SMILES: | BrCCC(C(N)C(=O)O)C | InChi: | InChI=1S/C6H12BrNO2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1 | Definition date: | 2008-09-08 | Last modified: | 2023-11-03 | Identifier: | 5-bromo-L-isoleucine |
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| RVJ | Name: | 3-triazan-1-yl-L-alanine | Formula: | C3 H10 N4 O2 | SMILES: | NC(CNNN)C(=O)O | InChi: | InChI=1S/C3H10N4O2/c4-2(3(8)9)1-6-7-5/h2,6-7H,1,4-5H2,(H,8,9)/t2-/m0/s1 | Definition date: | 2020-02-26 | Last modified: | 2023-11-03 | Release date: | 2020-07-01 | Identifier: | 3-triazan-1-yl-L-alanine |
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| RVL | Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C24 H21 Cl N4 O3 | SMILES: | CNC(=O)C1(CC1)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21 | InChi: | InChI=1S/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| BJF | Name: | {2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid | Formula: | C14 H25 N3 O3 | SMILES: | Oc1c(CC(C)C)nc(C(N)CC(C)C)n1CC(O)=O | InChi: | InChI=1S/C14H25N3O3/c1-8(2)5-10(15)13-16-11(6-9(3)4)14(20)17(13)7-12(18)19/h8-10,20H,5-7,15H2,1-4H3,(H,18,19)/t10-/m0/s1 | Synonyms: | CHROMOPHORE (LEU-LEU-GLY) | Definition date: | 2019-02-06 | Last modified: | 2023-11-03 | Release date: | 2019-03-20 | Identifier: | {2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid |
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| RVR | Name: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide | Formula: | C18 H18 Cl N3 O3 S | SMILES: | Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 | InChi: | InChI=1S/C18H18ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
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| BJO | Name: | (4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid | Formula: | C16 H15 N3 O6 | SMILES: | O=C(CCC(=C2/N=C(C=C1/C=CC(C=C1)=O)C(=O)N2CC(=O)O)N)O | InChi: | InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,17H2,(H,21,22)(H,23,24)/b15-11- | Synonyms: | CHROMOPHORE (GLU-TYR-GLY) | Definition date: | 2019-02-07 | Last modified: | 2023-11-03 | Release date: | 2019-03-20 | Identifier: | (4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid |
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| RW0 | Name: | (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C24 H23 Cl N4 O5 S | SMILES: | CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1c2cc(Cl)ccc2C(=O)N(CC(=O)NC)C1C | InChi: | InChI=1S/C24H23ClN4O5S/c1-13-22(19-9-15(25)4-6-18(19)24(32)29(13)12-21(30)26-2)23(31)28-20-11-27-10-14-8-16(35(3,33)34)5-7-17(14)20/h4-11,13,22H,12H2,1-3H3,(H,26,30)(H,28,31)/t13-,22-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| RW9 | Name: | 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide | Formula: | C24 H21 Cl N4 O3 | SMILES: | CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O | InChi: | InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide |
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| RWO | Name: | (4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide | Formula: | C19 H20 Cl N3 O3 S | SMILES: | Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 | InChi: | InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m0/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
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| RWT | Name: | (4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide | Formula: | C19 H20 Cl N3 O3 S | SMILES: | Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 | InChi: | InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
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