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Summary Geometry Related PDB entries

PKW

Summary

Name:	(4R)-6-chloro-N-(1-methyl-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C17 H15 Cl N4 O2
Formal charge:	0
Formula weight:	342.78 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-(1-methyl-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-(1-methylimidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12
InChI	InChI	1.06	InChI=1S/C17H15ClN4O2/c1-22-9-20-13-7-19-8-14(16(13)22)21-17(23)11-4-5-24-15-3-2-10(18)6-12(11)15/h2-3,6-9,11H,4-5H2,1H3,(H,21,23)/t11-/m1/s1
InChIKey	InChI	1.06	BKYVVDKZFPPWFC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c12
SMILES	CACTVS	3.385	Cn1cnc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cnc2c1c(cnc2)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1cnc2c1c(cnc2)NC(=O)C3CCOc4c3cc(cc4)Cl

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