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Summary Geometry Related PDB entries

FQG

Summary

Name:	5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide
Formula:	C26 H23 Cl2 N5 O3
Formal charge:	0
Formula weight:	524.399 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits	2.0.6	5-[[2,4-bis(chloranyl)-5-pyridin-2-yl-phenyl]carbonylamino]-~{N}-(2-methyl-2-oxidanyl-propyl)-1-phenyl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c3nn(c(NC(c1c(Cl)cc(Cl)c(c1)c2ncccc2)=O)c3)c4ccccc4)(=O)NCC(O)(C)C
InChI	InChI	1.03	InChI=1S/C26H23Cl2N5O3/c1-26(2,36)15-30-25(35)22-14-23(33(32-22)16-8-4-3-5-9-16)31-24(34)18-12-17(19(27)13-20(18)28)21-10-6-7-11-29-21/h3-14,36H,15H2,1-2H3,(H,30,35)(H,31,34)
InChIKey	InChI	1.03	NXDRKVFQQJUBOG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)c3ccccn3)n(n1)c4ccccc4
SMILES	CACTVS	3.385	CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(c(Cl)cc2Cl)c3ccccn3)n(n1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(CNC(=O)c1cc(n(n1)c2ccccc2)NC(=O)c3cc(c(cc3Cl)Cl)c4ccccn4)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(CNC(=O)c1cc(n(n1)c2ccccc2)NC(=O)c3cc(c(cc3Cl)Cl)c4ccccn4)O

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