![0OR 0OR](https://data.pdbj.org/pdbjplus/data/cc/svg/0OR.svg) | 0OR | Name: | N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide | Formula: | C9 H20 N2 O10 P2 | SMILES: | O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O | InChi: | InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1 | Definition date: | 2012-08-20 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide |
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![0TN 0TN](https://data.pdbj.org/pdbjplus/data/cc/svg/0TN.svg) | 0TN | Name: | Delta-Ru(phen)2(dppz) complex | Formula: | C42 H26 N8 Ru | SMILES: | n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13 | InChi: | InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16 | Definition date: | 2012-06-07 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | (dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium |
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![10H 10H](https://data.pdbj.org/pdbjplus/data/cc/svg/10H.svg) | 10H | Name: | 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one | Formula: | C16 H20 N2 O3 S | SMILES: | O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3 | InChi: | InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1 | Definition date: | 2012-09-21 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one |
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![1EC 1EC](https://data.pdbj.org/pdbjplus/data/cc/svg/1EC.svg) | 1EC | Name: | [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-) | Formula: | C9 H21 B N O6 | SMILES: | O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO | InChi: | InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1 | Definition date: | 2013-01-02 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-) |
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![1EE 1EE](https://data.pdbj.org/pdbjplus/data/cc/svg/1EE.svg) | 1EE | Name: | [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-) | Formula: | C13 H28 B N2 O6 | SMILES: | O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O | InChi: | InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1 | Definition date: | 2013-01-02 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-) |
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![1FW 1FW](https://data.pdbj.org/pdbjplus/data/cc/svg/1FW.svg) | 1FW | Name: | (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide | Formula: | C20 H21 F N4 O2 S | SMILES: | O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4 | InChi: | InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1 | Definition date: | 2013-01-18 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide |
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![1FX 1FX](https://data.pdbj.org/pdbjplus/data/cc/svg/1FX.svg) | 1FX | Name: | (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide | Formula: | C20 H21 F N4 O3 S | SMILES: | O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4 | InChi: | InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1 | Definition date: | 2013-01-18 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide |
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![1FY 1FY](https://data.pdbj.org/pdbjplus/data/cc/svg/1FY.svg) | 1FY | Name: | (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide | Formula: | C17 H26 N4 O4 S2 | SMILES: | O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3 | InChi: | InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1 | Definition date: | 2013-01-18 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide |
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![1GE 1GE](https://data.pdbj.org/pdbjplus/data/cc/svg/1GE.svg) | 1GE | Name: | 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid | Formula: | C31 H27 N3 O4 | SMILES: | O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56 | InChi: | InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1 | Definition date: | 2013-01-25 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid |
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![1JX 1JX](https://data.pdbj.org/pdbjplus/data/cc/svg/1JX.svg) | 1JX | Name: | (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one | Formula: | C8 H9 N3 O | SMILES: | O=C2Nc1ncccc1NC2C | InChi: | InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1 | Definition date: | 2013-02-21 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one |
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![I5R I5R](https://data.pdbj.org/pdbjplus/data/cc/svg/I5R.svg) | I5R | Name: | (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one | Formula: | C16 H14 N4 O | SMILES: | O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4 | InChi: | InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1 | Definition date: | 2013-02-25 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one |
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![4HV 4HV](https://data.pdbj.org/pdbjplus/data/cc/svg/4HV.svg) | 4HV | Name: | N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide | Formula: | C23 H22 N2 O5 | SMILES: | O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO | InChi: | InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1 | Definition date: | 2012-11-14 | Last modified: | 2013-03-15 | Release date: | 2013-03-20 | Identifier: | N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide |
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![LIP LIP](https://data.pdbj.org/pdbjplus/data/cc/svg/LIP.svg) | LIP | Name: | L-MYO-INOSITOL-1-PHOSPHATE | Formula: | C6 H11 O9 P | SMILES: | O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O | InChi: | InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2013-03-12 | Identifier: | (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate |
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![IPD IPD](https://data.pdbj.org/pdbjplus/data/cc/svg/IPD.svg) | IPD | Name: | D-MYO-INOSITOL-1-PHOSPHATE | Formula: | C6 H11 O9 P | SMILES: | O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O | InChi: | InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2013-03-12 | Identifier: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate |
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![WJ1 WJ1](https://data.pdbj.org/pdbjplus/data/cc/svg/WJ1.svg) | WJ1 | Name: | (S)-2-chloro-3-phenylpropanoic acid | Formula: | C9 H9 Cl O2 | SMILES: | OC(=O)[CH](Cl)Cc1ccccc1 | InChi: | InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1 | Definition date: | 2012-03-02 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | (2S)-2-chloranyl-3-phenyl-propanoic acid |
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![RCM RCM](https://data.pdbj.org/pdbjplus/data/cc/svg/RCM.svg) | RCM | Name: | (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione | Formula: | C13 H12 Cl N3 O2 | SMILES: | O=C1NC(C(=O)N1C)Cc3c2cccc(Cl)c2nc3 | InChi: | InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1 | Definition date: | 2013-02-08 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione |
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![0OC 0OC](https://data.pdbj.org/pdbjplus/data/cc/svg/0OC.svg) | 0OC | Name: | N,N-dimethylthiophene-3-sulfonamide | Formula: | C6 H9 N O2 S2 | SMILES: | O=S(=O)(N(C)C)c1ccsc1 | InChi: | InChI=1S/C6H9NO2S2/c1-7(2)11(8,9)6-3-4-10-5-6/h3-5H,1-2H3 | Definition date: | 2012-04-02 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | N,N-dimethylthiophene-3-sulfonamide |
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![14S 14S](https://data.pdbj.org/pdbjplus/data/cc/svg/14S.svg) | 14S | Name: | 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide | Formula: | C25 H34 N6 O3 | SMILES: | O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCc3ccccc3OC)CCC4 | InChi: | InChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30) | Definition date: | 2012-10-09 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide |
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![15Y 15Y](https://data.pdbj.org/pdbjplus/data/cc/svg/15Y.svg) | 15Y | Name: | (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid | Formula: | C10 H13 N O3 S | SMILES: | O=S(=O)(O)c1cccc2c1NCC(C2)C | InChi: | InChI=1S/C10H13NO3S/c1-7-5-8-3-2-4-9(15(12,13)14)10(8)11-6-7/h2-4,7,11H,5-6H2,1H3,(H,12,13,14)/t7-/m0/s1 | Definition date: | 2012-10-16 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid |
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![1HW 1HW](https://data.pdbj.org/pdbjplus/data/cc/svg/1HW.svg) | 1HW | Name: | 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone | Formula: | C21 H18 F4 N2 O4 | SMILES: | FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO | InChi: | InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1 | Definition date: | 2013-02-08 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone |
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![1HX 1HX](https://data.pdbj.org/pdbjplus/data/cc/svg/1HX.svg) | 1HX | Name: | N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide | Formula: | C15 H13 Cl F N3 O | SMILES: | O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C | InChi: | InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1 | Definition date: | 2013-02-08 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide |
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![2GM 2GM](https://data.pdbj.org/pdbjplus/data/cc/svg/2GM.svg) | 2GM | Name: | Dihydroergotamine | Formula: | C33 H37 N5 O5 | SMILES: | O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C4CC5c2cccc3c2c(cn3)CC5N(C)C4)C)Cc8ccccc8 | InChi: | InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 | Definition date: | 2013-01-17 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | (5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman |
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![FLB FLB](https://data.pdbj.org/pdbjplus/data/cc/svg/FLB.svg) | FLB | Name: | 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene | Formula: | C12 H12 F6 O2 | SMILES: | FC(F)(F)c1cc(OCCOCC)cc(c1)C(F)(F)F | InChi: | InChI=1S/C12H12F6O2/c1-2-19-3-4-20-10-6-8(11(13,14)15)5-9(7-10)12(16,17)18/h5-7H,2-4H2,1H3 | Definition date: | 2013-02-19 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene |
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![ERM ERM](https://data.pdbj.org/pdbjplus/data/cc/svg/ERM.svg) | ERM | Name: | Ergotamine | Formula: | C33 H35 N5 O5 | SMILES: | O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2cccc3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8 | InChi: | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 | Definition date: | 2013-01-23 | Last modified: | 2013-03-08 | Release date: | 2013-03-13 | Identifier: | (5alpha,5'beta)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman |
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![W19 W19](https://data.pdbj.org/pdbjplus/data/cc/svg/W19.svg) | W19 | Name: | 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide | Formula: | C25 H22 Cl N5 O3 S | SMILES: | O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5 | InChi: | InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31) | Definition date: | 2012-12-19 | Last modified: | 2013-03-01 | Release date: | 2013-03-06 | Identifier: | 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
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