Chemical Components in the PDB

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CKF : Summary

Code

CKF

One-letter code

X

Molecule name

3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid

Formula

C19 H20 N2 O6 S2

Formal charge

0

Molecular weight

436.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3
Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3

IUPAC InChI

InChI=1S/C19H20N2O6S2/c1-20-19(22)17-10-9-14(13-5-2-3-6-13)11-18(17)21-28(23,24)15-7-4-8-16(12-15)29(25,26)27/h4-5,7-12,21H,2-3,6H2,1H3,(H,20,22)(H,25,26,27)

IUPAC InChI key

SVYGDMRPUQQJMH-UHFFFAOYSA-N
CKF

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-04

Last modified at

2023-09-22

Status

Released

Obsoleted

Not Assigned