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Summary Geometry Related PDB entries

KX9

Summary

Name:	(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide
Formula:	C17 H15 Cl N4 O
Formal charge:	0
Formula weight:	326.78 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-(3-chlorophenyl)-~{N}-(4-pyrazol-1-ylpyridin-3-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1cccn1
InChI	InChI	1.06	InChI=1S/C17H15ClN4O/c1-12(13-4-2-5-14(18)10-13)17(23)21-15-11-19-8-6-16(15)22-9-3-7-20-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1
InChIKey	InChI	1.06	LMUJWKIRCRWFKF-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
SMILES	CACTVS	3.385	C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3

222926

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