Chemical Components in the PDB

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801 : Summary

Code

801

One-letter code

X

Molecule name

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}pyridin-3-olate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]pyridin-3-olate

Formula

C13 H11 N5 O

Formal charge

0

Molecular weight

253.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]

IUPAC InChI

InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)

IUPAC InChI key

FQCDQFDJHSXQKY-UHFFFAOYSA-N
801

wwPDB Information

Atom count

30 (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

2021-03-01

Status

Released

Obsoleted

Not Assigned