![XQ6 XQ6](https://data.pdbj.org/pdbjplus/data/cc/svg/XQ6.svg) | XQ6 | 表記: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one | 組成式: | C41 H43 Cl F4 N8 O2 | SMILES: | FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1Cl)OCC12CC(=C)CN2CCC1 | InChi: | InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1 | 定義日: | 2023-11-08 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one |
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![Q4U Q4U](https://data.pdbj.org/pdbjplus/data/cc/svg/Q4U.svg) | Q4U | 表記: | N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide | 組成式: | C9 H14 N2 O2 | SMILES: | O=C(N(CC)CC)c1cc(C)no1 | InChi: | InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3 | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide |
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![VV3 VV3](https://data.pdbj.org/pdbjplus/data/cc/svg/VV3.svg) | VV3 | 表記: | (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one | 組成式: | C30 H31 F N4 O4 | SMILES: | CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)C1=N | InChi: | InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/b32-30+ | 定義日: | 2023-09-19 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one |
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![S59 S59](https://data.pdbj.org/pdbjplus/data/cc/svg/S59.svg) | S59 | 表記: | Ilginatinib | 組成式: | C21 H20 F N7 | SMILES: | C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4 | InChi: | InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 | 別名: | ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine | 定義日: | 2022-12-13 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine |
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![VVC VVC](https://data.pdbj.org/pdbjplus/data/cc/svg/VVC.svg) | VVC | 表記: | 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one | 組成式: | C11 H13 N3 O4 | SMILES: | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[C](CO)(O2)C#C | InChi: | InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1 | 定義日: | 2023-04-05 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one |
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![S5I S5I](https://data.pdbj.org/pdbjplus/data/cc/svg/S5I.svg) | S5I | 表記: | Cerdulatinib | 組成式: | C20 H27 N7 O3 S | SMILES: | CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2 | InChi: | InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) | 別名: | 4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide | 定義日: | 2022-12-13 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide |
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![YQK YQK](https://data.pdbj.org/pdbjplus/data/cc/svg/YQK.svg) | YQK | 表記: | (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid | 組成式: | C19 H20 N3 O9 P | SMILES: | O=P(O)(O)OCC/1=CNC(C)=C(O)C1=CN=C(/CC1(O)c2ccccc2NC1=O)C(=O)O | InChi: | InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,20,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b12-8-,21-15+/t19-/m0/s1 | 定義日: | 2023-12-11 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]propanoic acid |
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![Q5H Q5H](https://data.pdbj.org/pdbjplus/data/cc/svg/Q5H.svg) | Q5H | 表記: | 3-acetamido-2-methylbenzoic acid | 組成式: | C10 H11 N O3 | SMILES: | O=C(C)Nc1cccc(c1C)C(=O)O | InChi: | InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14) | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 3-acetamido-2-methylbenzoic acid |
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![Q5L Q5L](https://data.pdbj.org/pdbjplus/data/cc/svg/Q5L.svg) | Q5L | 表記: | N-(propan-2-yl)-1H-pyrazole-3-carboxamide | 組成式: | C7 H11 N3 O | SMILES: | O=C(NC(C)C)c1cc[NH]n1 | InChi: | InChI=1S/C7H11N3O/c1-5(2)9-7(11)6-3-4-8-10-6/h3-5H,1-2H3,(H,8,10)(H,9,11) | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | N-(propan-2-yl)-1H-pyrazole-3-carboxamide |
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![Q5U Q5U](https://data.pdbj.org/pdbjplus/data/cc/svg/Q5U.svg) | Q5U | 表記: | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine | 組成式: | C10 H13 N O2 | SMILES: | CNCC1COc2ccccc2O1 | InChi: | InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3 | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine |
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![Q63 Q63](https://data.pdbj.org/pdbjplus/data/cc/svg/Q63.svg) | Q63 | 表記: | ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate | 組成式: | C9 H12 F N O4 | SMILES: | Cc1cc(no1)C(O)C(F)C(=O)OCC | InChi: | InChI=1S/C9H12FNO4/c1-3-14-9(13)7(10)8(12)6-4-5(2)15-11-6/h4,7-8,12H,3H2,1-2H3 | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate |
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![O36 O36](https://data.pdbj.org/pdbjplus/data/cc/svg/O36.svg) | O36 | 表記: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione | 組成式: | C20 H18 N2 O5 | SMILES: | CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O | InChi: | InChI=1S/C20H18N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h1,8-9,23H,5-7,10H2,2-3H3 | 定義日: | 2023-01-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione |
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![YRE YRE](https://data.pdbj.org/pdbjplus/data/cc/svg/YRE.svg) | YRE | 表記: | (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide | 組成式: | C32 H47 N5 O6 | SMILES: | O=C1CCCN1C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=O)C(=O)NC1CCCC1)c2 | InChi: | InChI=1S/C32H47N5O6/c38-29-12-6-14-37(29)28-22-23-7-5-10-25(21-23)43-18-4-3-11-26(30(39)33-24-8-1-2-9-24)34-31(40)27(35-32(28)41)13-15-36-16-19-42-20-17-36/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,33,39)(H,34,40)(H,35,41)/t26-,27-,28-/m0/s1 | 定義日: | 2023-02-16 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide |
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![Q6C Q6C](https://data.pdbj.org/pdbjplus/data/cc/svg/Q6C.svg) | Q6C | 表記: | ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate | 組成式: | C10 H11 Cl F N O3 | SMILES: | Clc1ccnc(c1)C(O)C(F)C(=O)OCC | InChi: | InChI=1S/C10H11ClFNO3/c1-2-16-10(15)8(12)9(14)7-5-6(11)3-4-13-7/h3-5,8-9,14H,2H2,1H3 | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate |
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![O3Q O3Q](https://data.pdbj.org/pdbjplus/data/cc/svg/O3Q.svg) | O3Q | 表記: | 3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one | 組成式: | C17 H19 N5 O3 | SMILES: | CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O | InChi: | InChI=1S/C17H19N5O3/c1-4-5-8-22-17(25)14-10(2)11(6-7-13(14)19-20-22)15(23)12-9-18-21(3)16(12)24/h6-7,9,18H,4-5,8H2,1-3H3 | 定義日: | 2023-01-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one |
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![Q6X Q6X](https://data.pdbj.org/pdbjplus/data/cc/svg/Q6X.svg) | Q6X | 表記: | N-(4-fluorobenzoyl)-N-methylglycine | 組成式: | C10 H10 F N O3 | SMILES: | O=C(c1ccc(F)cc1)N(C)CC(=O)O | InChi: | InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14) | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | N-(4-fluorobenzoyl)-N-methylglycine |
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![Q76 Q76](https://data.pdbj.org/pdbjplus/data/cc/svg/Q76.svg) | Q76 | 表記: | N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide | 組成式: | C7 H9 F3 N4 O | SMILES: | FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1 | InChi: | InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15) | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide |
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![Q7E Q7E](https://data.pdbj.org/pdbjplus/data/cc/svg/Q7E.svg) | Q7E | 表記: | (2R)-4-(1H-pyrazol-1-yl)butan-2-ol | 組成式: | C7 H12 N2 O | SMILES: | OC(C)CCn1cccn1 | InChi: | InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3 | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | (2R)-4-(1H-pyrazol-1-yl)butan-2-ol |
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![O4C O4C](https://data.pdbj.org/pdbjplus/data/cc/svg/O4C.svg) | O4C | 表記: | 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one | 組成式: | C16 H17 N5 O3 | SMILES: | CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O | InChi: | InChI=1S/C16H17N5O3/c1-8(2)21-16(24)13-9(3)10(5-6-12(13)18-19-21)14(22)11-7-17-20(4)15(11)23/h5-8,17H,1-4H3 | 定義日: | 2023-01-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one |
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![O4O O4O](https://data.pdbj.org/pdbjplus/data/cc/svg/O4O.svg) | O4O | 表記: | 1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one | 組成式: | C22 H26 N2 O5 | SMILES: | CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C22H26N2O5/c1-13-15(21(27)19-17(25)4-3-5-18(19)26)6-7-16-20(13)24(22(28)23(16)2)12-14-8-10-29-11-9-14/h6-7,14,25H,3-5,8-12H2,1-2H3 | 定義日: | 2023-01-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one |
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![Q7X Q7X](https://data.pdbj.org/pdbjplus/data/cc/svg/Q7X.svg) | Q7X | 表記: | 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one | 組成式: | C11 H12 F N O2 | SMILES: | CC(=O)N1CC(C)Oc2c(F)cccc21 | InChi: | InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3 | 定義日: | 2022-06-01 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one |
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![NQC NQC](https://data.pdbj.org/pdbjplus/data/cc/svg/NQC.svg) | NQC | 表記: | 3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione | 組成式: | C25 H21 Cl N2 O5 | SMILES: | CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)C=CCC4=O | InChi: | InChI=1S/C25H21ClN2O5/c1-14-17(23(31)22-19(29)7-4-8-20(22)30)9-10-18-21(14)24(32)28(25(33)27(18)2)12-11-15-5-3-6-16(26)13-15/h3-7,9-10,13,29H,8,11-12H2,1-2H3 | 定義日: | 2023-01-17 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione |
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![T2I T2I](https://data.pdbj.org/pdbjplus/data/cc/svg/T2I.svg) | T2I | 表記: | 1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | 組成式: | C28 H24 N2 O5 | SMILES: | CN1C(=O)N(Cc2cccc3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O | InChi: | InChI=1S/C28H24N2O5/c1-16-19(26(33)25-22(31)11-6-12-23(25)32)13-14-21-24(16)27(34)30(28(35)29(21)2)15-18-9-5-8-17-7-3-4-10-20(17)18/h3-5,7-10,13-14,31H,6,11-12,15H2,1-2H3 | 定義日: | 2023-04-19 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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![WY8 WY8](https://data.pdbj.org/pdbjplus/data/cc/svg/WY8.svg) | WY8 | 表記: | 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one | 組成式: | C21 H23 F2 N9 O8 P2 S2 | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67 | InChi: | InChI=1S/C21H23F2N9O8P2S2/c22-11-8-1-9(31-6-30-14-19(31)27-5-28-20(14)33)15(11)39-42(35,44)37-3-10-16(40-41(34,43)36-2-8)12(23)21(38-10)32-7-29-13-17(24)25-4-26-18(13)32/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,25,26)(H,27,28,33)/t8-,9-,10-,11-,12-,15+,16-,21-,41-,42-/m1/s1 | 定義日: | 2023-05-23 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
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![KZA KZA](https://data.pdbj.org/pdbjplus/data/cc/svg/KZA.svg) | KZA | 表記: | 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine | 組成式: | C21 H24 F2 N10 O7 P2 S2 | SMILES: | Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67 | InChi: | InChI=1S/C21H24F2N10O7P2S2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-36-41(34,43)40-16-10(3-37-42(35,44)39-15(8)11)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-,41-,42-/m1/s1 | 定義日: | 2022-06-08 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
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