Chemical Components in the PDB

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32H : Summary

Code

32H

One-letter code

X

Molecule name

2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

Synonyms

Br2-A769662core

Systematic names

ProgramVersionName
ACDLabs 12.01 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits 1.7.6 2-bromanyl-3-(4-bromophenyl)-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

Formula

C14 H6 Br2 N2 O2 S

Formal charge

0

Molecular weight

426.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3
SMILES CACTVS 3.385 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br
Canonical SMILES CACTVS 3.385 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br

IUPAC InChI

InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)

IUPAC InChI key

BLJQBTCHXOTSEZ-UHFFFAOYSA-N
32H

wwPDB Information

Atom count

27 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned