Chemical Components in the PDB

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4H2 : Summary

Code

4H2

One-letter code

X

Molecule name

4-methylpyridine-2(1H)-thione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methylpyridine-2(1H)-thione
OpenEye OEToolkits 1.7.6 4-methyl-1H-pyridine-2-thione

Formula

C6 H7 N S

Formal charge

0

Molecular weight

125.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1C=C(C=CN1)C
SMILES CACTVS 3.385 CC1=CC(=S)NC=C1
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=S)NC=C1
Canonical SMILES CACTVS 3.385 CC1=CC(=S)NC=C1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=S)NC=C1

IUPAC InChI

InChI=1S/C6H7NS/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)

IUPAC InChI key

KGYJCSZMSPBJFS-UHFFFAOYSA-N
4H2

wwPDB Information

Atom count

15 (8 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