![C05 C05](https://data.pdbj.org/pdbjplus/data/cc/svg/C05.svg) | C05 | Name: | (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide | Formula: | C14 H19 N5 O2 S | SMILES: | C[CH](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3 | InChi: | InChI=1S/C14H19N5O2S/c1-10(13(20)15-9-12-7-4-8-21-12)22-14-16-17-18-19(14)11-5-2-3-6-11/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,15,20)/t10-/m1/s1 | Definition date: | 2017-11-03 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide |
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![BTV BTV](https://data.pdbj.org/pdbjplus/data/cc/svg/BTV.svg) | BTV | Name: | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid | Formula: | C20 H25 N5 O3 S | SMILES: | c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc(C(=O)O)c4 | InChi: | InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1 | Definition date: | 2017-08-24 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid |
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![BUE BUE](https://data.pdbj.org/pdbjplus/data/cc/svg/BUE.svg) | BUE | Name: | NerylNeryl pyrophosphate | Formula: | C20 H36 O7 P2 | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O | InChi: | InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23) | Definition date: | 2017-10-13 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate |
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![BVY BVY](https://data.pdbj.org/pdbjplus/data/cc/svg/BVY.svg) | BVY | Name: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one | Formula: | C19 H24 F N5 O S | SMILES: | C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O | InChi: | InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1 | Definition date: | 2017-08-28 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
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![BW4 BW4](https://data.pdbj.org/pdbjplus/data/cc/svg/BW4.svg) | BW4 | Name: | methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate | Formula: | C29 H37 Cl N6 O5 | SMILES: | c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl | InChi: | InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1 | Definition date: | 2017-08-28 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
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![BW7 BW7](https://data.pdbj.org/pdbjplus/data/cc/svg/BW7.svg) | BW7 | Name: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol | Formula: | C22 H29 N5 O3 | SMILES: | C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN | InChi: | InChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1 | Definition date: | 2017-08-28 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol |
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![91S 91S](https://data.pdbj.org/pdbjplus/data/cc/svg/91S.svg) | 91S | Name: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one | Formula: | C21 H19 Cl F2 N4 O2 | SMILES: | O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC | InChi: | InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3 | Definition date: | 2017-03-27 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | 1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one |
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![D0A D0A](https://data.pdbj.org/pdbjplus/data/cc/svg/D0A.svg) | D0A | Name: | N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Formula: | C17 H10 F4 N6 | SMILES: | c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4 | InChi: | InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27) | Definition date: | 2017-10-10 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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![4CX 4CX](https://data.pdbj.org/pdbjplus/data/cc/svg/4CX.svg) | 4CX | Name: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide | Formula: | C28 H27 F3 N2 O3 S | SMILES: | N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F | InChi: | InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34) | Definition date: | 2015-03-02 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide |
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![4IA 4IA](https://data.pdbj.org/pdbjplus/data/cc/svg/4IA.svg) | 4IA | Name: | 4-propan-2-ylbenzoic acid | Formula: | C10 H12 O2 | SMILES: | CC(C)c1ccc(cc1)C(O)=O | InChi: | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) | Definition date: | 2016-06-08 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | 4-propan-2-ylbenzoic acid |
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![6EL 6EL](https://data.pdbj.org/pdbjplus/data/cc/svg/6EL.svg) | 6EL | Name: | 2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione | Formula: | C13 H10 N2 O4 | SMILES: | O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1 | InChi: | InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1 | Definition date: | 2016-05-11 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | 2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione |
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![7V9 7V9](https://data.pdbj.org/pdbjplus/data/cc/svg/7V9.svg) | 7V9 | Name: | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate | Formula: | C17 H26 N3 O8 P S | SMILES: | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1 | InChi: | InChI=1S/C17H26N3O8PS/c1-17(2,11-28-29(25,26)27)14(22)15(23)20-7-5-13(21)19-8-9-30-16(24)12-4-3-6-18-10-12/h3-4,6,10,14,22H,5,7-9,11H2,1-2H3,(H,19,21)(H,20,23)(H2,25,26,27)/t14-/m1/s1 | Definition date: | 2017-01-19 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate |
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![7XO 7XO](https://data.pdbj.org/pdbjplus/data/cc/svg/7XO.svg) | 7XO | Name: | N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine | Formula: | C25 H30 N8 | SMILES: | CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13 | InChi: | InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30) | Definition date: | 2017-02-06 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | ~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-purine-2,8-diamine |
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![7XR 7XR](https://data.pdbj.org/pdbjplus/data/cc/svg/7XR.svg) | 7XR | Name: | 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine | Formula: | C27 H32 N8 | SMILES: | CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2 | InChi: | InChI=1S/C27H32N8/c1-33-15-17-34(18-16-33)22-13-11-21(12-14-22)29-26-28-19-24-25(32-26)35(23-9-5-6-10-23)27(31-24)30-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3,(H,30,31)(H,28,29,32) | Definition date: | 2017-02-06 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | 9-cyclopentyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine |
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![7XU 7XU](https://data.pdbj.org/pdbjplus/data/cc/svg/7XU.svg) | 7XU | Name: | 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine | Formula: | C28 H34 N8 | SMILES: | CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2 | InChi: | InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33) | Definition date: | 2017-02-06 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | 9-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine |
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![AYK AYK](https://data.pdbj.org/pdbjplus/data/cc/svg/AYK.svg) | AYK | Name: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide | Formula: | C26 H41 N O3 | SMILES: | CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1 | Definition date: | 2017-08-31 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide |
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![AYT AYT](https://data.pdbj.org/pdbjplus/data/cc/svg/AYT.svg) | AYT | Name: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | Formula: | C27 H44 O2 | SMILES: | CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 | Definition date: | 2017-08-31 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
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![B0B B0B](https://data.pdbj.org/pdbjplus/data/cc/svg/B0B.svg) | B0B | Name: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | Formula: | C27 H42 O2 | SMILES: | CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 | Definition date: | 2017-08-31 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
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![8BU 8BU](https://data.pdbj.org/pdbjplus/data/cc/svg/8BU.svg) | 8BU | Name: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid | Formula: | C11 H17 F N5 O12 P3 | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C11H17FN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10-,11+/m1/s1 | Definition date: | 2017-06-06 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(~{S})-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
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![8FU 8FU](https://data.pdbj.org/pdbjplus/data/cc/svg/8FU.svg) | 8FU | Name: | [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | Formula: | C18 H20 Cl N7 O | SMILES: | C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2 | InChi: | InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1 | Definition date: | 2017-06-30 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | [6-chloranyl-4-[(5-methyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone |
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![8FX 8FX](https://data.pdbj.org/pdbjplus/data/cc/svg/8FX.svg) | 8FX | Name: | [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | Formula: | C20 H22 Cl N7 O | SMILES: | C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2 | InChi: | InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1 | Definition date: | 2017-06-30 | Last modified: | 2018-02-02 | Release date: | 2018-02-07 | Identifier: | [6-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone |
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![C8J C8J](https://data.pdbj.org/pdbjplus/data/cc/svg/C8J.svg) | C8J | Name: | (2~{R})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid | Formula: | C24 H32 N8 O6 | SMILES: | c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N | InChi: | InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18-,19-,23-/m1/s1 | Definition date: | 2017-09-19 | Last modified: | 2018-01-26 | Release date: | 2018-01-31 | Identifier: | (2R)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name) |
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![FF8 FF8](https://data.pdbj.org/pdbjplus/data/cc/svg/FF8.svg) | FF8 | Name: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid | Formula: | C22 H26 F N O4 | SMILES: | c1(c(ccc(c1)C(C(O)=O)C)c2cc(ccc2)OC(=O)NCCCCCC)F | InChi: | InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1 | Definition date: | 2017-06-17 | Last modified: | 2018-01-26 | Release date: | 2018-01-31 | Identifier: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid |
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![ECM ECM](https://data.pdbj.org/pdbjplus/data/cc/svg/ECM.svg) | ECM | Name: | 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid | Formula: | C39 H39 Cl2 N5 O4 | SMILES: | C(CCc1c5c(n4c1C(N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5)Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C | InChi: | InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49) | Definition date: | 2018-01-02 | Last modified: | 2018-01-26 | Release date: | 2018-01-31 | Identifier: | 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid |
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![ECY ECY](https://data.pdbj.org/pdbjplus/data/cc/svg/ECY.svg) | ECY | Name: | 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid | Formula: | C37 H39 Cl N4 O4 | SMILES: | Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c(cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O)=O | InChi: | InChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45) | Definition date: | 2018-01-02 | Last modified: | 2018-01-26 | Release date: | 2018-01-31 | Identifier: | 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid |
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