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Summary Geometry Related PDB entries

FQM

Summary

Name:	5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide
Formula:	C22 H17 Cl N6 O2
Formal charge:	0
Formula weight:	432.862 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	2.0.6	5-[[5-(6-azanylpyridin-2-yl)-2-chloranyl-phenyl]carbonylamino]-1-phenyl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1)n2c(cc(C(=O)N)n2)NC(c3cc(ccc3Cl)c4cccc(n4)N)=O
InChI	InChI	1.03	InChI=1S/C22H17ClN6O2/c23-16-10-9-13(17-7-4-8-19(24)26-17)11-15(16)22(31)27-20-12-18(21(25)30)28-29(20)14-5-2-1-3-6-14/h1-12H,(H2,24,26)(H2,25,30)(H,27,31)
InChIKey	InChI	1.03	YVUMGRGBUXDTQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cc(NC(=O)c2cc(ccc2Cl)c3cccc(N)n3)n(n1)c4ccccc4
SMILES	CACTVS	3.385	NC(=O)c1cc(NC(=O)c2cc(ccc2Cl)c3cccc(N)n3)n(n1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)n2c(cc(n2)C(=O)N)NC(=O)c3cc(ccc3Cl)c4cccc(n4)N
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)n2c(cc(n2)C(=O)N)NC(=O)c3cc(ccc3Cl)c4cccc(n4)N

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