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Summary Geometry Related PDB entries

QZ0

Summary

Name:	(4S)-6-chloro-N~4~-(isoquinolin-4-yl)-N~2~,N~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide
Formula:	C22 H21 Cl N4 O2
Formal charge:	0
Formula weight:	408.881 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C22H21ClN4O2/c1-26(2)22(29)27-12-15-7-8-16(23)9-18(15)19(13-27)21(28)25-20-11-24-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKey	InChI	1.06	GYXPARZCBIHWKB-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	CN(C)C(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl

218853

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