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Summary Geometry Related PDB entries

QD4

Summary

Name:	(4R)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroquinoline-1,4(2H)-dicarboxamide
Formula:	C20 H17 Cl N4 O2
Formal charge:	0
Formula weight:	380.828 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C20H17ClN4O2/c21-13-5-6-18-16(9-13)15(7-8-25(18)20(22)27)19(26)24-17-11-23-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H2,22,27)(H,24,26)/t15-/m1/s1
InChIKey	InChI	1.06	RKWNGNYSSGAJBH-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
SMILES	CACTVS	3.385	NC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)C(=O)N

226707

數據於2024-10-30公開中

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