Chemical Components in the PDB

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TRM : Summary

Code

TRM

One-letter code

X

Molecule name

1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-benzimidazole-2-carboxylic acid
OpenEye OEToolkits 1.5.0 1H-benzimidazole-2-carboxylic acid

Formula

C8 H6 N2 O2

Formal charge

0

Molecular weight

162.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2nc1ccccc1n2
SMILES CACTVS 3.341 OC(=O)c1[nH]c2ccccc2n1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)[nH]c(n2)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1[nH]c2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)[nH]c(n2)C(=O)O

IUPAC InChI

InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)

IUPAC InChI key

RHXSYTACTOMVLJ-UHFFFAOYSA-N
TRM

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned