Chemical Components in the PDB

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HQT : Summary

Code

HQT

One-letter code

X

Molecule name

2-hydroxyisoquinoline-1(2H)-thione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxyisoquinoline-1(2H)-thione
OpenEye OEToolkits 1.7.6 2-oxidanylisoquinoline-1-thione

Formula

C9 H7 N O S

Formal charge

0

Molecular weight

177.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1c2ccccc2C=CN1O
SMILES CACTVS 3.385 ON1C=Cc2ccccc2C1=S
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C=CN(C2=S)O
Canonical SMILES CACTVS 3.385 ON1C=Cc2ccccc2C1=S
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C=CN(C2=S)O

IUPAC InChI

InChI=1S/C9H7NOS/c11-10-6-5-7-3-1-2-4-8(7)9(10)12/h1-6,11H

IUPAC InChI key

RTPXYUZLLYULJQ-UHFFFAOYSA-N
HQT

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-29

Last modified at

2015-03-06

Status

Released

Obsoleted

Not Assigned