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概要配置情報関連するPDBエントリー

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概要
表記:[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C31 H34 N2 O3
電荷:0
化学式量:482.613 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[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits2.0.7[(1~{R})-1-[4-[2-[(3~{R})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC1CCN(C1)CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C31H34N2O3/c1-22-13-16-32(21-22)17-18-36-27-10-7-23(8-11-27)29-28-12-9-26(34)19-25(28)20-31(14-15-31)33(29)30(35)24-5-3-2-4-6-24/h2-12,19,22,29,34H,13-18,20-21H2,1H3/t22-,29-/m1/s1
InChIKeyInChI1.06ULSUZDNWLGJRBJ-KPURRNSFSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILESCACTVS3.385C[CH]1CCN(CCOc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

224931

件を2024-09-11に公開中

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