Chemical Components in the PDB

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B55 : Summary

Code

B55

One-letter code

X

Molecule name

2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 2-amino-8-sulfanyl-1,9-dihydropurin-6-one

Formula

C5 H5 N5 O S

Formal charge

0

Molecular weight

183.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2nc(S)nc2N=C(N1)N
SMILES CACTVS 3.341 NC1=Nc2[nH]c(S)nc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c12c([nH]c(n1)S)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2[nH]c(S)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c12c([nH]c(n1)S)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)

IUPAC InChI key

JHEKNTQSGTVPAO-UHFFFAOYSA-N
B55

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned