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Summary Geometry Related PDB entries

YYC

Summary

Name:	4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
Formula:	C22 H21 N O6 S2
Formal charge:	0
Formula weight:	459.535 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
OpenEye OEToolkits	2.0.7	4-[[2,5-dimethyl-3-(4-methylphenyl)sulfonyl-phenyl]sulfonylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C22H21NO6S2/c1-14-4-10-19(11-5-14)30(26,27)20-12-15(2)13-21(16(20)3)31(28,29)23-18-8-6-17(7-9-18)22(24)25/h4-13,23H,1-3H3,(H,24,25)
InChIKey	InChI	1.06	VUONIWZYCHRGQL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)S(=O)(=O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O)C

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