Chemical Components in the PDB

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PM6 : Summary

Code

PM6

One-letter code

X

Molecule name

9H-purine-6-thiol

Synonyms

6-Mercaptopurine

Systematic names

ProgramVersionName
ACDLabs 10.04 9H-purine-6-thiol
OpenEye OEToolkits 1.5.0 9H-purine-6-thiol

Formula

C5 H4 N4 S

Formal charge

0

Molecular weight

152.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncn1)c(nc2)S
SMILES CACTVS 3.341 Sc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)c(ncn2)S
Canonical SMILES CACTVS 3.341 Sc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)c(ncn2)S

IUPAC InChI

InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

IUPAC InChI key

GLVAUDGFNGKCSF-UHFFFAOYSA-N
PM6

wwPDB Information

Atom count

14 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned