 | | C3T | | Name: | (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide | | Formula: | C27 H42 N4 O4 | | SMILES: | CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)NCc3ccc(cc3)C(C)(C)C | | InChi: | InChI=1S/C27H42N4O4/c1-6-21(28-5)24(33)30-23-18(16-32)9-12-20-13-14-22(31(20)26(23)35)25(34)29-15-17-7-10-19(11-8-17)27(2,3)4/h7-8,10-11,18,20-23,28,32H,6,9,12-16H2,1-5H3,(H,29,34)(H,30,33)/t18-,20+,21+,22+,23+/m1/s1 | | Definition date: | 2017-11-10 | | Last modified: | 2018-08-03 | | Release date: | 2018-08-08 | | Identifier: | (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide |
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 | | CFJ | | Name: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide | | Formula: | C25 H26 Cl N5 O4 | | SMILES: | N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC | | InChi: | InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1 | | Definition date: | 2017-09-21 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide |
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 | | CQM | | Name: | Citramalyl-CoA | | Formula: | C26 H42 N7 O20 P3 S | | SMILES: | C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)C)O)=O)=O)=O)C(C(O)=O)(C)O | | InChi: | InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1 | | Definition date: | 2017-09-29 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (3R,5R,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name) |
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 | | GFJ | | Name: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine | | Formula: | C24 H15 F3 N8 | | SMILES: | n3c5c(n(c1c2c(ncc1)c(ccc2F)F)c3C)cc(c4c(c(N)ncc4)F)cc5c6nncn6 | | InChi: | InChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34) | | Definition date: | 2018-05-21 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine |
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 | | FCV | | Name: | 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide | | Formula: | C18 H13 F2 N3 O3 S | | SMILES: | c3ccnc(c2cc(C(=O)NNS(c1ccccc1F)(=O)=O)cc(c2)F)c3 | | InChi: | InChI=1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24) | | Definition date: | 2018-03-23 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide |
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 | | E8C | | Name: | (2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide | | Formula: | C14 H19 F2 N3 O3 | | SMILES: | CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO | | InChi: | InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1 | | Definition date: | 2017-07-26 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{R})-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide |
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 | | E8F | | Name: | (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide | | Formula: | C16 H25 N3 O3 | | SMILES: | CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO | | InChi: | InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1 | | Definition date: | 2017-07-27 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{S})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide |
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 | | E8G | | Name: | (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide | | Formula: | C16 H25 N3 O3 | | SMILES: | CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO | | InChi: | InChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1 | | Definition date: | 2017-07-27 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{S})-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide |
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 | | E8R | | Name: | (2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide | | Formula: | C16 H25 N3 O3 | | SMILES: | CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO | | InChi: | InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1 | | Definition date: | 2017-08-01 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{R})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide |
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 | | K5A | | Name: | 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide | | Formula: | C27 H28 N6 O3 S2 | | SMILES: | Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O | | InChi: | InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32) | | Definition date: | 2018-01-03 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide |
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 | | K5C | | Name: | 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide | | Formula: | C29 H30 N6 O3 S2 | | SMILES: | Cc1cc(C=CC#N)cc(C)c1Oc3c2c(ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O)CC5 | | InChi: | InChI=1S/C29H30N6O3S2/c1-19-16-22(4-3-12-30)17-20(2)26(19)38-28-27-25(11-15-39-27)33-29(34-28)32-23-9-13-35(14-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)/b4-3+ | | Definition date: | 2018-01-03 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide |
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 | | EKP | | Name: | 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid | | Formula: | C33 H36 N2 O3 | | SMILES: | C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O | | InChi: | InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1 | | Definition date: | 2018-01-18 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid |
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 | | EKS | | Name: | 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid | | Formula: | C34 H40 N2 O4 | | SMILES: | Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C)c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C | | InChi: | InChI=1S/C34H40N2O4/c1-21-23(3)36(20-24-10-9-11-28(18-24)40-34(7,8)32(38)39)30-17-14-26(19-29(21)30)31(37)35-22(2)25-12-15-27(16-13-25)33(4,5)6/h9-19,22H,20H2,1-8H3,(H,35,37)(H,38,39)/t22-/m0/s1 | | Definition date: | 2018-01-18 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid |
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 | | EO1 | | Name: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine | | Formula: | C25 H23 N7 O2 | | SMILES: | c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C | | InChi: | InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30) | | Definition date: | 2018-01-24 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine |
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 | | EO4 | | Name: | N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine | | Formula: | C24 H25 N7 O2 | | SMILES: | c1(c(C)noc1C)c2cc6c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n6 | | InChi: | InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28) | | Definition date: | 2018-01-24 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine |
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 | | EQ8 | | Name: | [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium | | Formula: | C19 H22 F3 N4 O4 S2 | | SMILES: | FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4 | | InChi: | InChI=1S/C19H21F3N4O4S2/c20-19(21,22)12-10-14-16(15(11-12)24-28)31-18(23-17(14)27)25-6-8-26(9-7-25)32(29,30)13-4-2-1-3-5-13/h10-11,13H,1-9H2/p+1 | | Definition date: | 2018-04-09 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium |
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 | | 7KM | | Name: | 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide | | Formula: | C20 H17 F N2 O3 S | | SMILES: | c3c(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)cccc3 | | InChi: | InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24) | | Definition date: | 2016-11-04 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide |
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 | | 7L1 | | Name: | S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate | | Formula: | C23 H38 N7 O17 P3 S | | SMILES: | C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)OP(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(NCCSC(C)=O)=O)O | | InChi: | InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-16(33)17(46-48(36,37)38)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 | | Definition date: | 2016-11-07 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate |
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 | | EZ5 | | Name: | ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide | | Formula: | C34 H55 N O10 | | SMILES: | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(C)=O | | InChi: | InChI=1S/C34H55NO10/c1-9-33(5,6)43-16-24-28(39)29(40)30(41)32(44-24)45-31-26-22(17(2)14-35-19(4)36)12-25(37)34(26,7)13-23-20(15-42-8)10-11-21(23)18(3)27(31)38/h9,13,17-18,20-21,24-25,27-32,37-41H,1,10-12,14-16H2,2-8H3,(H,35,36)/b23-13-/t17-,18-,20-,21+,24-,25+,27-,28-,29+,30-,31-,32-,34+/m1/s1 | | Definition date: | 2018-05-08 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide |
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 | | F6K | | Name: | Homosalinosporamide A - bound form | | Formula: | C16 H24 Cl N O4 | | SMILES: | C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2 | | InChi: | InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1 | | Definition date: | 2018-06-02 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde |
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 | | 8V0 | | Name: | (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid | | Formula: | C9 H14 N4 O3 | | SMILES: | NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O | | InChi: | InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 | | Definition date: | 2017-09-28 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid |
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 | | 8V3 | | Name: | (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid | | Formula: | C10 H16 N4 O3 | | SMILES: | Cn1cncc1C[CH](NC(=O)CCN)C(O)=O | | InChi: | InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 | | Definition date: | 2017-09-28 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid |
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 | | 6JC | | Name: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine | | Formula: | C12 H11 N3 O | | SMILES: | c1(cc2ccnc2nc1)c3c(noc3C)C | | InChi: | InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14) | | Definition date: | 2016-04-14 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
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 | | 6JE | | Name: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide | | Formula: | C25 H22 Cl N5 O2 S | | SMILES: | Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45 | | InChi: | InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 | | Definition date: | 2016-04-14 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide |
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 | | 6JF | | Name: | 4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid | | Formula: | C26 H22 N4 O3 | | SMILES: | c1(C)onc(C)c1c5cnc3c(n(C(c2ccccn2)C)cc3c4ccc(cc4)C(O)=O)c5 | | InChi: | InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 | | Definition date: | 2016-04-14 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid |
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