Chemical Components in the PDB

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ZRM : Summary

Code

ZRM

One-letter code

X

Molecule name

7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(4-hydroxyphenyl)-2-(pyridin-4-yl)thieno[3,2-c]pyridin-4(5H)-one
OpenEye OEToolkits 1.9.2 7-(4-hydroxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one

Formula

C18 H12 N2 O2 S

Formal charge

0

Molecular weight

320.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O

IUPAC InChI

InChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22)

IUPAC InChI key

CCZJKJIDVXAPAV-UHFFFAOYSA-N
ZRM

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned