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Summary Geometry Related PDB entries

QDF

Summary

Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C19 H14 Cl N3 O2
Formal charge:	0
Formula weight:	351.786 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2NC(=O)CC(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C19H14ClN3O2/c20-12-5-6-16-14(7-12)15(8-18(24)22-16)19(25)23-17-10-21-9-11-3-1-2-4-13(11)17/h1-7,9-10,15H,8H2,(H,22,24)(H,23,25)/t15-/m1/s1
InChIKey	InChI	1.06	WGORDSNJHZEQJN-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2NC(=O)C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
SMILES	CACTVS	3.385	Clc1ccc2NC(=O)C[CH](C(=O)Nc3cncc4ccccc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(cc4)Cl

226707

数据于2024-10-30公开中

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