Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DX4 : Summary

Code

DX4

One-letter code

X

Molecule name

2-amino-1,9-dihydro-6H-purine-6-thione

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-1,9-dihydro-6H-purine-6-thione
OpenEye OEToolkits 1.5.0 2-amino-1,9-dihydropurine-6-thione

Formula

C5 H5 N5 S

Formal charge

0

Molecular weight

167.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C1c2ncnc2N=C(N1)N
SMILES CACTVS 3.341 NC1=Nc2[nH]cnc2C(=S)N1
SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)C(=S)NC(=N2)N
Canonical SMILES CACTVS 3.341 NC1=Nc2[nH]cnc2C(=S)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)C(=S)NC(=N2)N

IUPAC InChI

InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

IUPAC InChI key

WYWHKKSPHMUBEB-UHFFFAOYSA-N
DX4

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned