Chemical Components in the PDB

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J95 : Summary

Code

J95

One-letter code

X

Molecule name

~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide

Formula

C17 H26 Cl N3 O3 S

Formal charge

0

Molecular weight

387.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCNC(=O)c1cc(c(cc1NC2CCCCC2)Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCNC(=O)c1cc(c(cc1NC2CCCCC2)Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C17H26ClN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)

IUPAC InChI key

WVNMCWQJUJCKNS-UHFFFAOYSA-N
J95

wwPDB Information

Atom count

51 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-12

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned