Chemical Components in the PDB

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KLW : Summary

Code

KLW

One-letter code

X

Molecule name

2-carbamoylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-carbamoylbenzoic acid
OpenEye OEToolkits 1.7.6 2-aminocarbonylbenzoic acid

Formula

C8 H7 N O3

Formal charge

0

Molecular weight

165.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1C(=O)N
SMILES CACTVS 3.370 NC(=O)c1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)N)C(=O)O
Canonical SMILES CACTVS 3.370 NC(=O)c1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)

IUPAC InChI key

CYMRPDYINXWJFU-UHFFFAOYSA-N
KLW

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-08

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned