 | | 6CV | | Name: | 3-bromo-L-phenylalanine | | Formula: | C9 H10 Br N O2 | | SMILES: | Brc1cccc(CC(N)C(O)=O)c1 | | InChi: | InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | | Definition date: | 2016-03-15 | | Last modified: | 2024-09-27 | | Release date: | 2016-10-26 | | Identifier: | 3-bromo-L-phenylalanine |
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 | | 6CW | | Name: | 6-CHLORO-L-TRYPTOPHAN | | Formula: | C11 H11 Cl N2 O2 | | SMILES: | O=C(O)C(N)Cc2c1ccc(Cl)cc1nc2 | | InChi: | InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 | | Definition date: | 2005-09-22 | | Last modified: | 2024-09-27 | | Identifier: | 6-chloro-L-tryptophan |
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 | | V2X | | Name: | (1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide | | Formula: | C13 H16 N2 O2 | | SMILES: | CC(=O)NNC(=O)[CH]1C[CH]1c2cccc(C)c2 | | InChi: | InChI=1S/C13H16N2O2/c1-8-4-3-5-10(6-8)11-7-12(11)13(17)15-14-9(2)16/h3-6,11-12H,7H2,1-2H3,(H,14,16)(H,15,17)/t11-,12+/m1/s1 | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-15 | | Identifier: | (1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide |
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 | | 6DU | | Name: | 2-bromo-L-phenylalanine | | Formula: | C9 H10 Br N O2 | | SMILES: | O=C(C(N)Cc1c(Br)cccc1)O | | InChi: | InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | | Definition date: | 2016-03-17 | | Last modified: | 2024-09-27 | | Release date: | 2016-10-26 | | Identifier: | 2-bromo-L-phenylalanine |
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 | | V3Z | | Name: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate | | Formula: | C10 H11 N O6 S | | SMILES: | CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O | | InChi: | InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3 | | Definition date: | 2021-04-12 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate |
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 | | V44 | | Name: | S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine | | Formula: | C13 H19 N5 O2 S | | SMILES: | C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O | | InChi: | InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1 | | Definition date: | 2020-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-30 | | Identifier: | S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine |
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 | | V45 | | Name: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide | | Formula: | C23 H30 Cl N3 O5 | | SMILES: | C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl | | InChi: | InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1 | | Definition date: | 2017-07-14 | | Last modified: | 2024-09-27 | | Release date: | 2017-12-13 | | Identifier: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide |
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 | | V46 | | Name: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C21 H30 Cl N3 O8 S | | SMILES: | CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1 | | Definition date: | 2022-01-19 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-04 | | Identifier: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | V5F | | Name: | (2R)-2-(2-azanylphenoxy)propanoic acid | | Formula: | C9 H11 N O3 | | SMILES: | C[CH](Oc1ccccc1N)C(O)=O | | InChi: | InChI=1S/C9H11NO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,10H2,1H3,(H,11,12)/t6-/m1/s1 | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-19 | | Identifier: | (2~{R})-2-(2-azanylphenoxy)propanoic acid |
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 | | 6G5 | | Name: | 4-chloro-L-tryptophan | | Formula: | C11 H11 Cl N2 O2 | | SMILES: | O=C(O)C(N)Cc1c[NH]c2cccc(Cl)c21 | | InChi: | InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 | | Definition date: | 2021-08-05 | | Last modified: | 2024-09-27 | | Release date: | 2022-08-03 | | Identifier: | 4-chloro-L-tryptophan |
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 | | V5N | | Name: | (2S,3S)-2-azanyl-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoic acid | | Formula: | C6 H9 N3 O3 | | SMILES: | N[CH]([CH](O)c1[nH]cnc1)C(O)=O | | InChi: | InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1 | | Definition date: | 2021-04-19 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-02 | | Identifier: | (2~{S},3~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)-3-oxidanyl-propanoic acid |
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 | | V61 | | Name: | 2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine | | Formula: | C9 H6 F4 I N O2 | | SMILES: | c1(c(c(c(c(c1F)CC(N)C(O)=O)F)F)I)F | | InChi: | InChI=1S/C9H6F4INO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1 | | Definition date: | 2020-07-06 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-07 | | Identifier: | 2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine |
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 | | V6A | | Name: | selinexor, bound form | | Formula: | C17 H13 F6 N7 O | | SMILES: | c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3 | | InChi: | InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31) | | Synonyms: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide | | Definition date: | 2020-07-06 | | Last modified: | 2024-09-27 | | Release date: | 2021-01-27 | | Identifier: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide |
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 | | 6H3 | | Name: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide | | Formula: | C24 H28 Cl N7 O | | SMILES: | c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl | | InChi: | InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30) | | Definition date: | 2016-04-08 | | Last modified: | 2024-09-27 | | Release date: | 2017-02-15 | | Identifier: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide |
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 | | V6W | | Name: | NE-Acetyl-L-tryptophan | | Formula: | C13 H14 N2 O4 | | SMILES: | N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O | | InChi: | InChI=1S/C13H14N2O4/c14-10(13(18)19)5-8-6-15(7-12(16)17)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,16,17)(H,18,19)/t10-/m0/s1 | | Definition date: | 2021-04-20 | | Last modified: | 2024-09-27 | | Release date: | 2023-08-16 | | Identifier: | (2~{S})-2-azanyl-3-[1-(2-hydroxy-2-oxoethyl)indol-3-yl]propanoic acid |
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 | | V72 | | Name: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide | | Formula: | C19 H24 N6 O2 | | SMILES: | CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1 | | InChi: | InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19- | | Definition date: | 2023-09-11 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-26 | | Identifier: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide |
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 | | V7G | | Name: | N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Formula: | C30 H35 N5 O5 S | | SMILES: | C(C(NC(=O)C(NC(c2cc1c(OC)cccc1n2)=O)CC(C)C)CC3CCNC3=O)(c5nc4c(cccc4)s5)O | | InChi: | InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1 | | Synonyms: | GRL-024-20 | | Definition date: | 2020-07-13 | | Last modified: | 2024-09-27 | | Release date: | 2020-08-19 | | Identifier: | N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
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 | | V7I | | Name: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one | | Formula: | C20 H24 N6 O2 | | SMILES: | CCC(=O)N1CCC2C1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1 | | InChi: | InChI=1S/C20H24N6O2/c1-4-18(27)25-8-6-14-17(25)9-20(14,2)28-19-16-5-7-21-26(16)12-15(23-19)13-10-22-24(3)11-13/h5,7,10-12,14,17H,4,6,8-9H2,1-3H3/t14?,17-,20-/m0/s1 | | Definition date: | 2023-09-11 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-26 | | Identifier: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one |
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 | | V7P | | Name: | (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal | | Formula: | C12 H11 F N2 O2 | | SMILES: | c2(F)ccc1c(c(ccn1)CC(C=O)N)c2 | | InChi: | InChI=1S/C12H11FN2O2/c13-8-1-2-11-9(6-8)7(3-4-15-11)5-10(14)12(16)17/h1-4,6,10H,5,14H2,(H,16,17)/t10-/m0/s1 | | Definition date: | 2020-07-13 | | Last modified: | 2024-09-27 | | Release date: | 2020-11-18 | | Identifier: | (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal |
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 | | L4F | | Name: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate | | Formula: | C41 H49 N7 O6 S | | SMILES: | NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5 | | InChi: | InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1 | | Definition date: | 2022-11-10 | | Last modified: | 2024-09-27 | | Release date: | 2023-12-13 | | Identifier: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate |
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 | | 6KF | | Name: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name) | | Formula: | C39 H44 N6 O5 | | SMILES: | N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-] | | InChi: | InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1 | | Definition date: | 2016-04-22 | | Last modified: | 2024-09-27 | | Release date: | 2016-08-03 | | Identifier: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name) |
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 | | 6KG | | Name: | Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide | | Formula: | C37 H54 N6 O5 | | SMILES: | c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-] | | InChi: | InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1 | | Definition date: | 2016-04-22 | | Last modified: | 2024-09-27 | | Release date: | 2016-08-03 | | Identifier: | Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide |
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 | | 6KM | | Name: | S-propanoyl-L-cysteine | | Formula: | C6 H11 N O3 S | | SMILES: | NC(CSC(CC)=O)C(=O)O | | InChi: | InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 | | Definition date: | 2016-04-22 | | Last modified: | 2024-09-27 | | Release date: | 2017-03-01 | | Identifier: | S-propanoyl-L-cysteine |
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 | | 6L8 | | Name: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide | | Formula: | C17 H12 F6 N6 O | | SMILES: | c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F | | InChi: | InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1 | | Definition date: | 2016-04-28 | | Last modified: | 2024-09-27 | | Release date: | 2016-06-29 | | Identifier: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide |
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 | | 6L9 | | Name: | [(2S)-2,3-diamino-3-oxopropyl]propanedioic acid | | Formula: | C6 H10 N2 O5 | | SMILES: | OC(C(C(=O)O)CC(C(=O)N)N)=O | | InChi: | InChI=1S/C6H10N2O5/c7-3(4(8)9)1-2(5(10)11)6(12)13/h2-3H,1,7H2,(H2,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 | | Definition date: | 2016-04-28 | | Last modified: | 2024-09-27 | | Release date: | 2017-05-10 | | Identifier: | [(2S)-2,3-diamino-3-oxopropyl]propanedioic acid |
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