Chemical Components in the PDB

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PYS : Summary

Code

PYS

One-letter code

X

Molecule name

2-PYRIDINETHIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 pyridine-2-thiol
OpenEye OEToolkits 1.5.0 pyridine-2-thiol

Formula

C5 H5 N S

Formal charge

0

Molecular weight

111.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Sc1ncccc1
SMILES CACTVS 3.341 Sc1ccccn1
SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)S
Canonical SMILES CACTVS 3.341 Sc1ccccn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)S

IUPAC InChI

InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

IUPAC InChI key

WHMDPDGBKYUEMW-UHFFFAOYSA-N
PYS

wwPDB Information

Atom count

12 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned