![6XN 6XN](https://data.pdbj.org/pdbjplus/data/cc/svg/6XN.svg) | 6XN | Name: | ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide | Formula: | C25 H22 Cl F3 N4 O2 | SMILES: | C[CH](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4 | InChi: | InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1 | Definition date: | 2016-07-15 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide |
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![6Y7 6Y7](https://data.pdbj.org/pdbjplus/data/cc/svg/6Y7.svg) | 6Y7 | Name: | 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid | Formula: | C23 H18 Cl F2 N3 O2 S | SMILES: | CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25 | InChi: | InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31) | Definition date: | 2016-07-22 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid |
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![6YN 6YN](https://data.pdbj.org/pdbjplus/data/cc/svg/6YN.svg) | 6YN | Name: | ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine | Formula: | C22 H21 F2 N7 | SMILES: | N[CH]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F | InChi: | InChI=1S/C22H21F2N7/c23-16-4-1-5-17(24)21(16)18-7-6-15-11-27-22(31(15)29-18)28-19-12-26-9-8-20(19)30-10-2-3-14(25)13-30/h1,4-9,11-12,14H,2-3,10,13,25H2,(H,27,28)/t14-/m0/s1 | Definition date: | 2016-07-26 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine |
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![6Z3 6Z3](https://data.pdbj.org/pdbjplus/data/cc/svg/6Z3.svg) | 6Z3 | Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | Formula: | C27 H33 N5 O4 S | SMILES: | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2 | InChi: | InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20+,22-/m1/s1 | Definition date: | 2016-07-27 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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![5NT 5NT](https://data.pdbj.org/pdbjplus/data/cc/svg/5NT.svg) | 5NT | Name: | 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one | Formula: | C11 H15 N5 O3 | SMILES: | NC1=Nc2c(c[nH]c2C(=O)N1)[CH]3N[CH](CO)C[CH]3O | InChi: | InChI=1S/C11H15N5O3/c12-11-15-8-5(2-13-9(8)10(19)16-11)7-6(18)1-4(3-17)14-7/h2,4,6-7,13-14,17-18H,1,3H2,(H3,12,15,16,19)/t4-,6+,7-/m0/s1 | Definition date: | 2015-10-28 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one |
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![5O1 5O1](https://data.pdbj.org/pdbjplus/data/cc/svg/5O1.svg) | 5O1 | Name: | ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine | Formula: | C24 H27 N7 O | SMILES: | COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5 | InChi: | InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30) | Definition date: | 2015-10-29 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine |
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![5OT 5OT](https://data.pdbj.org/pdbjplus/data/cc/svg/5OT.svg) | 5OT | Name: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea | Formula: | C13 H12 I N3 O2 S2 | SMILES: | N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1 | InChi: | InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20) | Definition date: | 2015-10-30 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea |
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![GV0 GV0](https://data.pdbj.org/pdbjplus/data/cc/svg/GV0.svg) | GV0 | Name: | golvatinib | Formula: | C33 H37 F2 N7 O4 | SMILES: | C1CN(C)CCN1C2CCN(CC2)C(Nc3nccc(c3)Oc4ccc(c(c4)F)NC(C5(CC5)C(Nc6ccc(cc6)F)=O)=O)=O | InChi: | InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45) | Definition date: | 2016-02-21 | Last modified: | 2016-11-04 | Release date: | 2016-11-09 | Identifier: | N~1~-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N'~1~-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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![JAA JAA](https://data.pdbj.org/pdbjplus/data/cc/svg/JAA.svg) | JAA | Name: | {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid | Formula: | C12 H18 O3 | SMILES: | O=C1C(C(CC(=O)O)CC1)CC=C/CC | InChi: | InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 | Definition date: | 2015-09-28 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid |
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![ZDG ZDG](https://data.pdbj.org/pdbjplus/data/cc/svg/ZDG.svg) | ZDG | Name: | 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate | Formula: | C26 H25 Cl2 N5 O4 | SMILES: | Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4 | InChi: | InChI=1S/C26H25Cl2N5O4/c1-18-24(26(34)30-31-14-4-2-5-15-31)29-32(23-13-12-21(27)17-22(23)28)25(18)20-10-8-19(9-11-20)7-3-6-16-37-33(35)36/h8-13,17H,2,4-6,14-16H2,1H3,(H,30,34) | Definition date: | 2016-10-11 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate |
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![74S 74S](https://data.pdbj.org/pdbjplus/data/cc/svg/74S.svg) | 74S | Name: | 9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole | Formula: | C31 H34 N5 | SMILES: | C[N+]1(CCc2ccccc2)[CH]3CC[CH]1C[CH](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4 | InChi: | InChI=1S/C31H34N5/c1-36(18-17-23-9-3-2-4-10-23)26-15-16-27(36)20-25(19-26)35-22-24(32-33-35)21-34-30-13-7-5-11-28(30)29-12-6-8-14-31(29)34/h2-14,22,25-27H,15-21H2,1H3/q+1/t25-,26-,27+,36+ | Definition date: | 2016-10-20 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 9-[[1-[(1~{S},5~{R})-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methyl]carbazole |
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![74U 74U](https://data.pdbj.org/pdbjplus/data/cc/svg/74U.svg) | 74U | Name: | N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine | Formula: | C19 H15 N3 O | SMILES: | c2(nc(NCc1ccco1)c3c(n2)cccc3)c4ccccc4 | InChi: | InChI=1S/C19H15N3O/c1-2-7-14(8-3-1)18-21-17-11-5-4-10-16(17)19(22-18)20-13-15-9-6-12-23-15/h1-12H,13H2,(H,20,21,22) | Definition date: | 2016-08-24 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine |
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![74V 74V](https://data.pdbj.org/pdbjplus/data/cc/svg/74V.svg) | 74V | Name: | N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide | Formula: | C18 H25 N5 O2 | SMILES: | N(CC)(C(c1cnc(nc1NCc2ccco2)C)=O)C3CNCCC3 | InChi: | InChI=1S/C18H25N5O2/c1-3-23(14-6-4-8-19-10-14)18(24)16-12-20-13(2)22-17(16)21-11-15-7-5-9-25-15/h5,7,9,12,14,19H,3-4,6,8,10-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1 | Definition date: | 2016-08-24 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide |
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![74Y 74Y](https://data.pdbj.org/pdbjplus/data/cc/svg/74Y.svg) | 74Y | Name: | (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone | Formula: | C18 H23 N3 O2 | SMILES: | c2c(c(NCc1ccco1)nc(C)c2)C(=O)N3CCCCCC3 | InChi: | InChI=1S/C18H23N3O2/c1-14-8-9-16(18(22)21-10-4-2-3-5-11-21)17(20-14)19-13-15-7-6-12-23-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,20) | Definition date: | 2016-08-24 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone |
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![74Z 74Z](https://data.pdbj.org/pdbjplus/data/cc/svg/74Z.svg) | 74Z | Name: | N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine | Formula: | C15 H15 N3 O S | SMILES: | c1nc(c2c(n1)sc3CCCCc23)NCc4ccco4 | InChi: | InChI=1S/C15H15N3OS/c1-2-6-12-11(5-1)13-14(17-9-18-15(13)20-12)16-8-10-4-3-7-19-10/h3-4,7,9H,1-2,5-6,8H2,(H,16,17,18) | Definition date: | 2016-08-24 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine |
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![7FB 7FB](https://data.pdbj.org/pdbjplus/data/cc/svg/7FB.svg) | 7FB | Name: | (2R)-hexane-1,2-diol | Formula: | C6 H14 O2 | SMILES: | OCC(CCCC)O | InChi: | InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m1/s1 | Definition date: | 2016-10-18 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | (2R)-hexane-1,2-diol |
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![7FY 7FY](https://data.pdbj.org/pdbjplus/data/cc/svg/7FY.svg) | 7FY | Name: | ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide | Formula: | C18 H15 N O4 S | SMILES: | O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)c3ccccc3 | InChi: | InChI=1S/C18H15NO4S/c20-17-11-8-15(12-18(17)21)19-24(22,23)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-10,19H,11-12H2 | Definition date: | 2016-10-19 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide |
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![7GG 7GG](https://data.pdbj.org/pdbjplus/data/cc/svg/7GG.svg) | 7GG | Name: | 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine | Formula: | C17 H20 N6 | SMILES: | CCN(CC)C=Cc1nc(Nc2ccccc2)nc3nc[nH]c13 | InChi: | InChI=1S/C17H20N6/c1-3-23(4-2)11-10-14-15-16(19-12-18-15)22-17(21-14)20-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,18,19,20,21,22)/b11-10- | Definition date: | 2016-10-20 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine |
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![7SK 7SK](https://data.pdbj.org/pdbjplus/data/cc/svg/7SK.svg) | 7SK | Name: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid | Formula: | C24 H27 N O4 | SMILES: | C(=O)(O)C(c4c(c2ccc1OCCCc1c2)c3ccccc3n4C)OC(C)(C)C | InChi: | InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/t22-/m0/s1 | Definition date: | 2016-10-24 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid |
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![5XT 5XT](https://data.pdbj.org/pdbjplus/data/cc/svg/5XT.svg) | 5XT | Name: | ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide | Formula: | C18 H15 N O4 S | SMILES: | Oc1ccc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)cc1O | InChi: | InChI=1S/C18H15NO4S/c20-17-11-8-15(12-18(17)21)19-24(22,23)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12,19-21H | Definition date: | 2015-12-25 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide |
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![61Q 61Q](https://data.pdbj.org/pdbjplus/data/cc/svg/61Q.svg) | 61Q | Name: | 4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid | Formula: | C52 H52 N12 O11 | SMILES: | NCCCOc1cc(C(O)=O)nc2c1cccc2NC(=O)c3cc(OCCCN)c4c(n3)c(ccc4)NC(=O)c5nc6c(cccc6c(c5)OCCCN)NC(=O)c7cc(c8c(n7)c([N+]([O-])=O)ccc8)OCCCN | InChi: | InChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69) | Definition date: | 2016-01-13 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid |
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![6LT 6LT](https://data.pdbj.org/pdbjplus/data/cc/svg/6LT.svg) | 6LT | Name: | 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide | Formula: | C28 H29 F2 N5 O2 | SMILES: | c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5 | InChi: | InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1 | Definition date: | 2016-05-03 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide |
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![6M3 6M3](https://data.pdbj.org/pdbjplus/data/cc/svg/6M3.svg) | 6M3 | Name: | 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile | Formula: | C21 H18 Cl N3 O | SMILES: | c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4 | InChi: | InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1 | Definition date: | 2016-05-04 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile |
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![TD5 TD5](https://data.pdbj.org/pdbjplus/data/cc/svg/TD5.svg) | TD5 | Name: | (4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid | Formula: | C16 H25 N4 O10 P2 S | SMILES: | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCC(O)=O)c(N)n1 | InChi: | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1/t12-/m1/s1 | Definition date: | 2015-11-20 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | (4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid |
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![6SJ 6SJ](https://data.pdbj.org/pdbjplus/data/cc/svg/6SJ.svg) | 6SJ | Name: | 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid | Formula: | C25 H25 Cl2 N3 O3 | SMILES: | OC(=O)CN1CC[CH]2[CH]1[CH](c3cccc(Cl)c3)[C]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46 | InChi: | InChI=1S/C25H25Cl2N3O3/c26-16-3-1-2-15(10-16)22-23-20(8-9-29(23)13-21(31)32)30(12-14-4-5-14)25(22)18-7-6-17(27)11-19(18)28-24(25)33/h1-3,6-7,10-11,14,20,22-23H,4-5,8-9,12-13H2,(H,28,33)(H,31,32)/t20-,22-,23+,25+/m0/s1 | Definition date: | 2016-06-15 | Last modified: | 2016-10-28 | Release date: | 2016-11-02 | Identifier: | 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid |
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