![JQQ JQQ](https://data.pdbj.org/pdbjplus/data/cc/svg/JQQ.svg) | JQQ | Name: | [(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate | Formula: | C30 H38 F N4 O9 P | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F)Cc5ccccc5)C(=O)NC(=N3)O | InChi: | InChI=1S/C30H38FN4O9P/c1-15-10-19-24-23(16(15)2)30(3,4)12-20(18(31)11-17-8-6-5-7-9-17)35(24)25-27(32-29(40)33-28(25)39)34(19)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,18,20-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,32,33,39,40)/t18-,20-,21-,22+,26-/m0/s1 | Definition date: | 2019-03-20 | Last modified: | 2019-08-23 | Release date: | 2019-08-28 | Identifier: | [(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
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![JRN JRN](https://data.pdbj.org/pdbjplus/data/cc/svg/JRN.svg) | JRN | Name: | prFMN cofactor and pentafluorocinnamic acid adduct | Formula: | C30 H34 F5 N4 O9 P | SMILES: | Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O | InChi: | InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1 | Definition date: | 2019-03-21 | Last modified: | 2019-08-23 | Release date: | 2019-08-28 | Identifier: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-16-[2-[2,3,4,5,6-pentakis(fluoranyl)phenyl]ethyl]-4,6-diaza-1,8-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,7,9,11,13(17)-pentaen-8-yl]pentyl] dihydrogen phosphate |
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![O3V O3V](https://data.pdbj.org/pdbjplus/data/cc/svg/O3V.svg) | O3V | Name: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one | Formula: | C22 H19 N3 O2 S | SMILES: | c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O | InChi: | InChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3 | Definition date: | 2019-06-07 | Last modified: | 2019-08-23 | Release date: | 2019-08-28 | Identifier: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one |
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![O3Y O3Y](https://data.pdbj.org/pdbjplus/data/cc/svg/O3Y.svg) | O3Y | Name: | 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one | Formula: | C24 H20 Cl N3 O2 | SMILES: | c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O | InChi: | InChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3 | Definition date: | 2019-06-07 | Last modified: | 2019-08-23 | Release date: | 2019-08-28 | Identifier: | 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one |
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![O4S O4S](https://data.pdbj.org/pdbjplus/data/cc/svg/O4S.svg) | O4S | Name: | N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide | Formula: | C28 H34 N4 O3 | SMILES: | C2(N(c1cc(ccc1N3CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=O)=O | InChi: | InChI=1S/C28H34N4O3/c1-2-20-8-10-21(11-9-20)18-29-26(33)19-32-25-17-22(27(34)30-14-5-6-15-30)12-13-23(25)31-16-4-3-7-24(31)28(32)35/h8-13,17,24H,2-7,14-16,18-19H2,1H3,(H,29,33)/t24-/m1/s1 | Definition date: | 2019-06-07 | Last modified: | 2019-08-23 | Release date: | 2019-08-28 | Identifier: | N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide |
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![E1W E1W](https://data.pdbj.org/pdbjplus/data/cc/svg/E1W.svg) | E1W | Name: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one | Formula: | C12 H12 Cl N5 O2 | SMILES: | Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl | InChi: | InChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17) | Definition date: | 2018-02-11 | Last modified: | 2019-08-16 | Release date: | 2019-08-21 | Identifier: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one |
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![SYT SYT](https://data.pdbj.org/pdbjplus/data/cc/svg/SYT.svg) | SYT | Name: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium | Formula: | C20 H20 N O4 | SMILES: | C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6 | InChi: | InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1 | Definition date: | 2019-05-29 | Last modified: | 2019-08-09 | Release date: | 2019-08-14 | Identifier: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium |
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![9U3 9U3](https://data.pdbj.org/pdbjplus/data/cc/svg/9U3.svg) | 9U3 | Name: | N,N,N',N'-tetramethylethane-1,2-diamine | Formula: | C6 H16 N2 | SMILES: | CN(C)CCN(C)C | InChi: | InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3 | Definition date: | 2018-07-31 | Last modified: | 2019-08-09 | Release date: | 2019-08-14 | Identifier: | N~1~,N~1~,N~2~,N~2~-tetramethylethane-1,2-diamine |
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![D79 D79](https://data.pdbj.org/pdbjplus/data/cc/svg/D79.svg) | D79 | Name: | 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol | Formula: | C18 H16 N8 O | SMILES: | Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1 | InChi: | InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3 | Definition date: | 2019-07-12 | Last modified: | 2019-08-09 | Release date: | 2019-08-14 | Identifier: | 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol |
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![KYY KYY](https://data.pdbj.org/pdbjplus/data/cc/svg/KYY.svg) | KYY | Name: | 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide | Formula: | C17 H12 F N5 O3 | SMILES: | c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4 | InChi: | InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23) | Definition date: | 2019-01-24 | Last modified: | 2019-08-09 | Release date: | 2019-08-14 | Identifier: | 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide |
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![GHT GHT](https://data.pdbj.org/pdbjplus/data/cc/svg/GHT.svg) | GHT | Name: | Boldine | Formula: | C19 H19 N O4 | SMILES: | COc1cc2c(cc1O)cc3N(C)CCc4cc(O)c(OC)c2c34 | InChi: | InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3 | Definition date: | 2018-09-17 | Last modified: | 2019-08-02 | Release date: | 2019-08-07 | Identifier: | 4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaene-5,15-diol |
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![K6Y K6Y](https://data.pdbj.org/pdbjplus/data/cc/svg/K6Y.svg) | K6Y | Name: | (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide | Formula: | C24 H22 F N5 O4 | SMILES: | c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F | InChi: | InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1 | Definition date: | 2018-11-02 | Last modified: | 2019-08-02 | Release date: | 2019-08-07 | Identifier: | (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide |
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![NVM NVM](https://data.pdbj.org/pdbjplus/data/cc/svg/NVM.svg) | NVM | Name: | [(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone | Formula: | C11 H14 N2 O S | SMILES: | N1(CCC(C)CC=C1)C(=O)c2cscn2 | InChi: | InChI=1S/C11H14N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h2,5,7-9H,3-4,6H2,1H3/t9-/m1/s1 | Definition date: | 2019-05-28 | Last modified: | 2019-08-02 | Release date: | 2019-08-07 | Identifier: | [(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone |
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![NZV NZV](https://data.pdbj.org/pdbjplus/data/cc/svg/NZV.svg) | NZV | Name: | ceftriaxone, bound form | Formula: | C18 H20 N8 O8 S3 | SMILES: | O=C(/C(c1csc(N)n1)=NOC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C | InChi: | InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1 | Definition date: | 2019-05-30 | Last modified: | 2019-08-02 | Release date: | 2019-08-07 | Identifier: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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![LQJ LQJ](https://data.pdbj.org/pdbjplus/data/cc/svg/LQJ.svg) | LQJ | Name: | 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine | Formula: | C20 H24 N10 O12 P2 | SMILES: | P(O)(OC3C(CO)OC(n2c1c(c(ncn1)N)nc2)C3O)(=O)OCC6OC(n4cnc5c4ncnc5N)C7C6OP(=O)(O)O7 | InChi: | InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13+,14+,19-,20+/m1/s1 | Definition date: | 2019-03-08 | Last modified: | 2019-07-26 | Release date: | 2019-07-31 | Identifier: | 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine |
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![HWJ HWJ](https://data.pdbj.org/pdbjplus/data/cc/svg/HWJ.svg) | HWJ | Name: | 3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C14 H11 N5 O4 | SMILES: | O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnnn3 | InChi: | InChI=1S/C14H11N5O4/c1-6-4-7(13-16-18-19-17-13)2-3-8(6)9-5-10(20)12(21)11(15-9)14(22)23/h2-5,21H,1H3,(H,15,20)(H,22,23)(H,16,17,18,19) | Definition date: | 2018-07-26 | Last modified: | 2019-07-26 | Release date: | 2019-07-31 | Identifier: | 3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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![HWM HWM](https://data.pdbj.org/pdbjplus/data/cc/svg/HWM.svg) | HWM | Name: | 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one | Formula: | C13 H11 N5 O2 | SMILES: | n1nnnc1c2ccc(cc2)N3C(=CC(C(=C3)O)=O)C | InChi: | InChI=1S/C13H11N5O2/c1-8-6-11(19)12(20)7-18(8)10-4-2-9(3-5-10)13-14-16-17-15-13/h2-7,20H,1H3,(H,14,15,16,17) | Definition date: | 2018-07-26 | Last modified: | 2019-07-26 | Release date: | 2019-07-31 | Identifier: | 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one |
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![JJQ JJQ](https://data.pdbj.org/pdbjplus/data/cc/svg/JJQ.svg) | JJQ | Name: | (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole | Formula: | C14 H20 N2 | SMILES: | CC1(C)C[C]2(C)c3ccccc3N[C]2(C)N1 | InChi: | InChI=1S/C14H20N2/c1-12(2)9-13(3)10-7-5-6-8-11(10)15-14(13,4)16-12/h5-8,15-16H,9H2,1-4H3/t13-,14-/m0/s1 | Definition date: | 2019-02-28 | Last modified: | 2019-07-26 | Release date: | 2019-07-31 | Identifier: | (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole |
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![D0O D0O](https://data.pdbj.org/pdbjplus/data/cc/svg/D0O.svg) | D0O | Name: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid | Formula: | C25 H42 O5 S | SMILES: | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](C)(=O)=O | InChi: | InChI=1S/C25H42O5S/c1-16(5-10-23(26)27)20-8-9-21-19-7-6-17-15-18(30-31(4,28)29)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1 | Definition date: | 2019-05-31 | Last modified: | 2019-07-19 | Release date: | 2019-07-24 | Identifier: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
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![JX2 JX2](https://data.pdbj.org/pdbjplus/data/cc/svg/JX2.svg) | JX2 | Name: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide | Formula: | C30 H33 N3 O4 | SMILES: | COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35 | InChi: | InChI=1S/C30H33N3O4/c1-36-27-16-14-22(19-21(27)15-17-28(34)31-20-24-11-8-18-37-24)29-25-12-6-7-13-26(25)30(35)33(32-29)23-9-4-2-3-5-10-23/h6-8,11,14,16,18-19,23,25-26H,2-5,9-10,12-13,20H2,1H3,(H,31,34)/t25-,26+/m0/s1 | Definition date: | 2019-04-10 | Last modified: | 2019-07-19 | Release date: | 2019-07-24 | Identifier: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide |
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![K1Q K1Q](https://data.pdbj.org/pdbjplus/data/cc/svg/K1Q.svg) | K1Q | Name: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide | Formula: | C29 H30 F N3 O3 | SMILES: | COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34 | InChi: | InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1 | Definition date: | 2019-04-16 | Last modified: | 2019-07-19 | Release date: | 2019-07-24 | Identifier: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide |
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![K3W K3W](https://data.pdbj.org/pdbjplus/data/cc/svg/K3W.svg) | K3W | Name: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide | Formula: | C28 H29 N3 O4 | SMILES: | COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34)c1 | InChi: | InChI=1S/C28H29N3O4/c1-18(2)31-28(33)24-11-6-5-10-23(24)27(30-31)20-12-14-25(35-4)19(16-20)13-15-26(32)29-21-8-7-9-22(17-21)34-3/h5-9,12,14,16-18,23-24H,10-11H2,1-4H3,(H,29,32)/t23-,24+/m0/s1 | Definition date: | 2019-04-17 | Last modified: | 2019-07-19 | Release date: | 2019-07-24 | Identifier: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide |
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![HO1 HO1](https://data.pdbj.org/pdbjplus/data/cc/svg/HO1.svg) | HO1 | Name: | 3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid | Formula: | C13 H9 N5 O4 | SMILES: | OC(=O)C=1NC(=CC(C=1O)=O)c2cccc(c2)c3nnnn3 | InChi: | InChI=1S/C13H9N5O4/c19-9-5-8(14-10(11(9)20)13(21)22)6-2-1-3-7(4-6)12-15-17-18-16-12/h1-5,20H,(H,14,19)(H,21,22)(H,15,16,17,18) | Definition date: | 2018-07-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid |
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![KXM KXM](https://data.pdbj.org/pdbjplus/data/cc/svg/KXM.svg) | KXM | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Formula: | C35 H43 N9 O15 P2 | SMILES: | c14cc(c(cc1N(CCc2ccccc2)C3C(NC(N=C3N4CC(O)C(C(O)COP(O)(=O)OP(=O)(O)OCC7C(C(C(n6cnc5c(ncnc56)N)O7)O)O)O)=O)=O)C)C | InChi: | InChI=1S/C35H43N9O15P2/c1-17-10-20-21(11-18(17)2)43(32-26(33(50)41-35(51)40-32)42(20)9-8-19-6-4-3-5-7-19)12-22(45)27(47)23(46)13-56-60(52,53)59-61(54,55)57-14-24-28(48)29(49)34(58-24)44-16-39-25-30(36)37-15-38-31(25)44/h3-7,10-11,15-16,22-24,26-29,34,45-49H,8-9,12-14H2,1-2H3,(H,52,53)(H,54,55)(H2,36,37,38)(H,41,50,51)/t22-,23-,24-,26-,27-,28-,29-,34-/m1/s1 | Definition date: | 2019-01-23 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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![HL7 HL7](https://data.pdbj.org/pdbjplus/data/cc/svg/HL7.svg) | HL7 | Name: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate | Formula: | C37 H47 N5 O4 S | SMILES: | O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5ccc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C | InChi: | InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1 | Definition date: | 2018-07-10 | Last modified: | 2019-07-05 | Release date: | 2019-07-10 | Identifier: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate |
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