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Summary Geometry Related PDB entries

A1AVW

Summary

Name:	N-(4-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
Formula:	C25 H25 Cl F3 N5 O5 S2
Formal charge:	0
Formula weight:	632.075 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[4-[6-chloranyl-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1)N1CCN(CC1)c1cc(cc(Cl)n1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C25H25ClF3N5O5S2/c1-32(40(2,36)37)21-6-4-3-5-20(21)24(35)30-18-7-9-19(10-8-18)41(38,39)34-13-11-33(12-14-34)23-16-17(25(27,28)29)15-22(26)31-23/h3-10,15-16H,11-14H2,1-2H3,(H,30,35)
InChIKey	InChI	1.06	PUPVGVXYYARGHV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(cc(Cl)n4)C(F)(F)F)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(cc(Cl)n4)C(F)(F)F)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(n4)Cl)C(F)(F)F)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(n4)Cl)C(F)(F)F)S(=O)(=O)C

250835

PDB entries from 2026-03-18

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