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概要配置情報関連するPDBエントリー

S0X

概要
表記:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
組成式:C27 H27 Cl N4 O2
電荷:0
化学式量:474.982 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
OpenEye OEToolkits2.0.72-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-(cyclopropylmethyl)ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc43)c2c1)CC(=O)NCC1CC1
InChIInChI1.06InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/t27-/m1/s1
InChIKeyInChI1.06RIGXBQKBYSFBJB-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2CN(CC(=O)NCC3CC3)C[C@]4(CCN(C4=O)c5cncc6ccccc56)c2c1
SMILESCACTVS3.385Clc1ccc2CN(CC(=O)NCC3CC3)C[C]4(CCN(C4=O)c5cncc6ccccc56)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6

226707

件を2024-10-30に公開中

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