Chemical Components in the PDB

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1OX : Summary

Code

1OX

One-letter code

X

Molecule name

2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 2-(benzimidazol-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one

Formula

C16 H12 N4 O

Formal charge

0

Molecular weight

276.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=C(N=C1C=CC=CN12)Cn3c4ccccc4nc3
SMILES CACTVS 3.370 O=C1C=C(Cn2cnc3ccccc23)N=C4C=CC=CN14
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ncn2CC3=CC(=O)N4C=CC=CC4=N3
Canonical SMILES CACTVS 3.370 O=C1C=C(Cn2cnc3ccccc23)N=C4C=CC=CN14
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ncn2CC3=CC(=O)N4C=CC=CC4=N3

IUPAC InChI

InChI=1S/C16H12N4O/c21-16-9-12(18-15-7-3-4-8-20(15)16)10-19-11-17-13-5-1-2-6-14(13)19/h1-9,11H,10H2

IUPAC InChI key

BCWFSHAZZLFCIE-UHFFFAOYSA-N
1OX

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-16

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned