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概要配置情報関連するPDBエントリー

RVL

概要
表記:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C24 H21 Cl N4 O3
電荷:0
化学式量:448.902 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(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CNC(=O)C1(CC1)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1
InChIKeyInChI1.06IDFXYIJLVZRFSF-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)C1(CC1)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
SMILESCACTVS3.385CNC(=O)C1(CC1)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)C1(CC1)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5
SMILESOpenEye OEToolkits2.0.7CNC(=O)C1(CC1)N2CC(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5

226707

件を2024-10-30に公開中

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