Chemical Components in the PDB

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22L : Summary

Code

22L

One-letter code

X

Molecule name

5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.6 5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Formula

C12 H8 N2 O S

Formal charge

0

Molecular weight

228.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC=Nc1scc(c12)c3ccccc3
SMILES CACTVS 3.385 O=C1NC=Nc2scc(c3ccccc3)c12
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2csc3c2C(=O)NC=N3
Canonical SMILES CACTVS 3.385 O=C1NC=Nc2scc(c3ccccc3)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2csc3c2C(=O)NC=N3

IUPAC InChI

InChI=1S/C12H8N2OS/c15-11-10-9(8-4-2-1-3-5-8)6-16-12(10)14-7-13-11/h1-7H,(H,13,14,15)

IUPAC InChI key

OLGMRBGIXZANNV-UHFFFAOYSA-N
22L

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-28

Last modified at

2013-09-23

Status

Released

Obsoleted

Not Assigned