Chemical Components in the PDB

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J2G : Summary

Code

J2G

One-letter code

X

Molecule name

4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

Systematic names

ProgramVersionName
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

Formula

C20 H21 F3 N2 O5 S

Formal charge

0

Molecular weight

458.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O
SMILES CACTVS 3.385 COc1ccc(cc1[S](=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
Canonical SMILES CACTVS 3.385 COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O

IUPAC InChI

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)

IUPAC InChI key

BGLAMEXMBJAJBI-UHFFFAOYSA-N
J2G

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-03

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned