![JA7 JA7](https://data.pdbj.org/pdbjplus/data/cc/svg/JA7.svg) | JA7 | Name: | 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid | Formula: | C29 H29 N3 O9 S2 | SMILES: | c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3 | InChi: | InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1 | Definition date: | 2018-08-27 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid |
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![JAJ JAJ](https://data.pdbj.org/pdbjplus/data/cc/svg/JAJ.svg) | JAJ | Name: | 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid | Formula: | C28 H27 N3 O9 S2 | SMILES: | N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O | InChi: | InChI=1S/C28H27N3O9S2/c32-24-12-9-18-15-20(10-11-22(18)29-24)42(38,39)30-27(21-6-1-2-7-23(21)40-13-3-8-25(33)34)28(37)31(17-26(35)36)16-19-5-4-14-41-19/h1-2,4-7,9-12,14-15,27,30H,3,8,13,16-17H2,(H,29,32)(H,33,34)(H,35,36)/t27-/m1/s1 | Definition date: | 2018-08-27 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid |
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![9R0 9R0](https://data.pdbj.org/pdbjplus/data/cc/svg/9R0.svg) | 9R0 | Name: | 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid | Formula: | C28 H25 Cl2 N3 O4 S | SMILES: | c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl | InChi: | InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+ | Definition date: | 2018-06-26 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 2-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid |
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![9R3 9R3](https://data.pdbj.org/pdbjplus/data/cc/svg/9R3.svg) | 9R3 | Name: | 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid | Formula: | C29 H27 Cl2 N3 O4 S | SMILES: | OC(c1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(onc5c6c(cccc6Cl)Cl)C7CC7)=O | InChi: | InChI=1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26- | Definition date: | 2018-06-26 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid |
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![9UQ 9UQ](https://data.pdbj.org/pdbjplus/data/cc/svg/9UQ.svg) | 9UQ | Name: | (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | Formula: | C13 H16 N2 O2 | SMILES: | CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2 | InChi: | InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1 | Definition date: | 2017-07-14 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione |
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![9V2 9V2](https://data.pdbj.org/pdbjplus/data/cc/svg/9V2.svg) | 9V2 | Name: | (3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione | Formula: | C7 H11 N O2 | SMILES: | CC[C]1(C)CC(=O)NC1=O | InChi: | InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1 | Definition date: | 2017-07-14 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione |
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![BFK BFK](https://data.pdbj.org/pdbjplus/data/cc/svg/BFK.svg) | BFK | Name: | [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol | Formula: | C24 H30 N6 O3 S | SMILES: | CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O | InChi: | InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28) | Definition date: | 2017-09-29 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol |
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![9Z9 9Z9](https://data.pdbj.org/pdbjplus/data/cc/svg/9Z9.svg) | 9Z9 | Name: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en | Formula: | C34 H56 O5 | SMILES: | CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC | InChi: | InChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1 | Definition date: | 2018-09-07 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en |
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![F8D F8D](https://data.pdbj.org/pdbjplus/data/cc/svg/F8D.svg) | F8D | Name: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | Formula: | C13 H14 Cl N O3 | SMILES: | c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO | InChi: | InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1 | Definition date: | 2018-03-13 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
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![F9B F9B](https://data.pdbj.org/pdbjplus/data/cc/svg/F9B.svg) | F9B | Name: | 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol | Formula: | C16 H21 N O4 | SMILES: | OCC(CO)NC[CH](O)COc1cccc2ccccc12 | InChi: | InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1 | Definition date: | 2018-06-12 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol |
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![FGQ FGQ](https://data.pdbj.org/pdbjplus/data/cc/svg/FGQ.svg) | FGQ | Name: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol | Formula: | C16 H12 F N O3 S | SMILES: | Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23 | InChi: | InChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3 | Definition date: | 2018-06-28 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol |
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![GDH GDH](https://data.pdbj.org/pdbjplus/data/cc/svg/GDH.svg) | GDH | Name: | 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine | Formula: | C24 H26 N2 O2 | SMILES: | COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3 | InChi: | InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3 | Definition date: | 2018-09-12 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine |
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![BLJ BLJ](https://data.pdbj.org/pdbjplus/data/cc/svg/BLJ.svg) | BLJ | Name: | (2S)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid | Formula: | C5 H12 As N O4 | SMILES: | [As](CCC(C(=O)O)N)(=O)(O)C | InChi: | InChI=1S/C5H12AsNO4/c1-6(10,11)3-2-4(7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 | Definition date: | 2017-08-14 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (2S)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid |
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![GRY GRY](https://data.pdbj.org/pdbjplus/data/cc/svg/GRY.svg) | GRY | Name: | ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine | Formula: | C12 H14 N4 | SMILES: | Cc1cc(C)nc(Nc2ccc(N)cc2)n1 | InChi: | InChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) | Definition date: | 2018-06-01 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine |
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![GV1 GV1](https://data.pdbj.org/pdbjplus/data/cc/svg/GV1.svg) | GV1 | Name: | ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine | Formula: | C10 H13 N3 S | SMILES: | CN(C)c1ncnc2sc(C)c(C)c12 | InChi: | InChI=1S/C10H13N3S/c1-6-7(2)14-10-8(6)9(13(3)4)11-5-12-10/h5H,1-4H3 | Definition date: | 2018-06-01 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine |
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![GW1 GW1](https://data.pdbj.org/pdbjplus/data/cc/svg/GW1.svg) | GW1 | Name: | (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone | Formula: | C10 H14 Cl N3 O | SMILES: | Cn1ncc(Cl)c1C(=O)N2CCCCC2 | InChi: | InChI=1S/C10H14ClN3O/c1-13-9(8(11)7-12-13)10(15)14-5-3-2-4-6-14/h7H,2-6H2,1H3 | Definition date: | 2018-06-01 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone |
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![CXJ CXJ](https://data.pdbj.org/pdbjplus/data/cc/svg/CXJ.svg) | CXJ | Name: | (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid | Formula: | C8 H6 F2 O3 | SMILES: | c1c(cc(F)cc1C(C(O)=O)O)F | InChi: | InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1 | Definition date: | 2017-10-05 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid |
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![CZD CZD](https://data.pdbj.org/pdbjplus/data/cc/svg/CZD.svg) | CZD | Name: | (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide | Formula: | C47 H61 N11 O7 | SMILES: | c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(cc2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(=O)NCC=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5 | InChi: | InChI=1S/C47H61N11O7/c1-27-35(26-53-41(54-27)30-8-11-32(12-9-30)47(3,4)5)43(60)56-36(15-16-48)46(63)58(6)40-31-10-14-39(65-22-19-51)34(25-31)33-23-29(7-13-38(33)64-21-18-50)24-37(44(61)52-20-17-49)57-42(59)28(2)55-45(40)62/h7-14,17,23,25-26,28,36-37,40,49H,15-16,18-22,24,48,50-51H2,1-6H3,(H,52,61)(H,55,62)(H,56,60)(H,57,59)/b49-17-/t28-,36-,37-,40-/m0/s1 | Definition date: | 2017-10-06 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide |
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![D0G D0G](https://data.pdbj.org/pdbjplus/data/cc/svg/D0G.svg) | D0G | Name: | (14S)-14-methylhexadecanoic acid | Formula: | C17 H34 O2 | SMILES: | C(CCCCCCCCCCC(C)CC)CC(O)=O | InChi: | InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1 | Definition date: | 2017-10-11 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (14S)-14-methylhexadecanoic acid |
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![D3B D3B](https://data.pdbj.org/pdbjplus/data/cc/svg/D3B.svg) | D3B | Name: | 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea | Formula: | C15 H17 N3 O4 S | SMILES: | Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1 | InChi: | InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20) | Definition date: | 2017-12-15 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea |
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![JMA JMA](https://data.pdbj.org/pdbjplus/data/cc/svg/JMA.svg) | JMA | Name: | 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol | Formula: | C11 H12 Cl2 N2 O | SMILES: | c1c(c(Cl)cc2n(CCCCO)cnc12)Cl | InChi: | InChI=1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2 | Definition date: | 2018-09-11 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol |
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![JMD JMD](https://data.pdbj.org/pdbjplus/data/cc/svg/JMD.svg) | JMD | Name: | 4-(2-hydroxyethyl)benzonitrile | Formula: | C9 H9 N O | SMILES: | C(c1ccc(CCO)cc1)#N | InChi: | InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2 | Definition date: | 2018-09-11 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 4-(2-hydroxyethyl)benzonitrile |
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![JMG JMG](https://data.pdbj.org/pdbjplus/data/cc/svg/JMG.svg) | JMG | Name: | 5-phenylthiophene-2-carboxylic acid | Formula: | C11 H8 O2 S | SMILES: | c2c(c1ccc(C(O)=O)s1)cccc2 | InChi: | InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13) | Definition date: | 2018-09-11 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | 5-phenylthiophene-2-carboxylic acid |
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![JMJ JMJ](https://data.pdbj.org/pdbjplus/data/cc/svg/JMJ.svg) | JMJ | Name: | N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide | Formula: | C8 H7 N3 O2 S2 | SMILES: | c2coc(C(Nc1nnc(SC)s1)=O)c2 | InChi: | InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12) | Definition date: | 2018-09-11 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide |
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![JMM JMM](https://data.pdbj.org/pdbjplus/data/cc/svg/JMM.svg) | JMM | Name: | [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Formula: | C13 H16 N2 O3 | SMILES: | C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3 | InChi: | InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2 | Definition date: | 2018-09-11 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone |
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