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概要配置情報関連するPDBエントリー

4TH

概要
表記:(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
組成式:C33 H34 Cl N3 O3
電荷:0
化学式量:556.094 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(1S)-7-[(2R)-butan-2-yloxy]-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl(pyridin-4-ylmethyl)amino]phenyl}-1,4-dihydroisoquinolin-3(2H)-one
OpenEye OEToolkits1.9.2(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC
InChIInChI1.03InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
InChIKeyInChI1.03RNOXGLRIZIHGIA-NBLPZQPVSA-N
SMILES_CANONICALCACTVS3.385CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
SMILESCACTVS3.385CC[CH](C)Oc1cc2[CH](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
SMILES_CANONICALOpenEye OEToolkits1.9.2CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5
SMILESOpenEye OEToolkits1.9.2CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5

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件を2024-07-10に公開中

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