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Summary Geometry Related PDB entries

GOB

Summary

Name:	4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
Formula:	C24 H25 N3 O7 S
Formal charge:	0
Formula weight:	499.536 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
OpenEye OEToolkits	1.7.2	4-[[5-[(4-aminophenyl)-phenyl-sulfamoyl]-2,4-dimethoxy-phenyl]amino]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(c1ccccc1)c2ccc(N)cc2)c3cc(c(OC)cc3OC)NC(=O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
InChIKey	InChI	1.03	LOWPPNMRMWEKTJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
SMILES	CACTVS	3.370	COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC
SMILES	OpenEye OEToolkits	1.7.2	COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC

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PDB entries from 2024-08-07

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