Chemical Components in the PDB

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OF5 : Summary

Code

OF5

One-letter code

X

Molecule name

1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone

Formula

C17 H16 N2 O3

Formal charge

0

Molecular weight

296.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)OC

IUPAC InChI

InChI=1S/C17H16N2O3/c1-11(20)15-10-14(17-18-7-4-8-19(15)17)13-9-12(21-2)5-6-16(13)22-3/h4-10H,1-3H3

IUPAC InChI key

VNCOLZXZXMUDIT-UHFFFAOYSA-N
OF5

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-02

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned