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Summary Geometry Related PDB entries

3HJ

Summary

Name:	N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide
Formula:	C23 H20 N6 O2
Formal charge:	0
Formula weight:	412.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide
OpenEye OEToolkits	1.9.2	N-(2-methylpyridin-4-yl)-3-[4-(phenylcarbamoylamino)pyrazol-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
InChI	InChI	1.03	InChI=1S/C23H20N6O2/c1-16-12-19(10-11-24-16)26-22(30)17-6-5-9-21(13-17)29-15-20(14-25-29)28-23(31)27-18-7-3-2-4-8-18/h2-15H,1H3,(H,24,26,30)(H2,27,28,31)
InChIKey	InChI	1.03	UVLFZOYBIPADQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1
SMILES	CACTVS	3.385	Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

221051

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