Chemical Components in the PDB

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0QW : Summary

Code

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One-letter code

X

Molecule name

(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
OpenEye OEToolkits 1.7.6 (2-hydroxyphenyl)-pyrrolidin-1-yl-methanethione

Formula

C11 H13 N O S

Formal charge

0

Molecular weight

207.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(c1c(O)cccc1)N2CCCC2
SMILES CACTVS 3.370 Oc1ccccc1C(=S)N2CCCC2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=S)N2CCCC2)O
Canonical SMILES CACTVS 3.370 Oc1ccccc1C(=S)N2CCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=S)N2CCCC2)O

IUPAC InChI

InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2

IUPAC InChI key

QIKLOVZAPGSYNO-UHFFFAOYSA-N
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wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-18

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned