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概要配置情報関連するPDBエントリー

QY6

概要
表記:(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
組成式:C22 H20 Cl N3 O
電荷:0
化学式量:377.867 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(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
OpenEye OEToolkits2.0.7(4~{R})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydro-1~{H}-quinoline-4,3'-piperidine]-2'-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
SMILESACDLabs12.01O=C1N(CCCC11CCNc2ccc(Cl)cc21)c1cncc2ccccc21
InChIInChI1.06InChI=1S/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1
InChIKeyInChI1.06GMEVLWIDIJTOMX-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
SMILESCACTVS3.385Clc1ccc2NCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl

222926

件を2024-07-24に公開中

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