Chemical Components in the PDB

pdbe.org/chem
spacer

C1V : Summary

Code

C1V

One-letter code

X

Molecule name

3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits 1.9.2 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

Formula

C20 H12 N2 O3 S

Formal charge

0

Molecular weight

360.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
SMILES CACTVS 3.385 Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O
Canonical SMILES CACTVS 3.385 Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O

IUPAC InChI

InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)

IUPAC InChI key

CTESJDQKVOEUOY-UHFFFAOYSA-N
C1V

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned