Chemical Components in the PDB

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WCE : Summary

Code

WCE

One-letter code

X

Molecule name

3-CHLORO-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chlorobenzamide
OpenEye OEToolkits 1.7.6 3-chloranylbenzamide

Formula

C7 H6 Cl N O

Formal charge

0

Molecular weight

155.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(Cl)ccc1)N
SMILES CACTVS 3.385 NC(=O)c1cccc(Cl)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cccc(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)C(=O)N

IUPAC InChI

InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

IUPAC InChI key

MJTGQALMWUUPQM-UHFFFAOYSA-N
WCE

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-27

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned