Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CR4 : Summary

Code

CR4

One-letter code

X

Molecule name

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE

Synonyms

CRA_1144

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}phenolate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]phenolate

Formula

C14 H12 N4 O

Formal charge

0

Molecular weight

252.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]

IUPAC InChI

InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)

IUPAC InChI key

URJKRCBBKTXOHS-UHFFFAOYSA-N
CR4

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned