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Summary Geometry Related PDB entries

J2G

Summary

Name:	4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
Formula:	C20 H21 F3 N2 O5 S
Formal charge:	0
Formula weight:	458.451 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
OpenEye OEToolkits	2.0.6	4-methoxy-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O
InChI	InChI	1.03	InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
InChIKey	InChI	1.03	BGLAMEXMBJAJBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
SMILES	CACTVS	3.385	COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O

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