Chemical Components in the PDB

pdbe.org/chem
spacer

GS : Summary

Code

GS

One-letter code

G

Molecule name

GUANOSINE-5'-THIO-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5'-O-thiophosphonoguanosine
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid

Formula

C10 H14 N5 O6 P S

Formal charge

0

Molecular weight

363.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(S)=O)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)S)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(S)=O)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)S)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

IUPAC InChI key

PSIUGNOLTIFXCJ-KVQBGUIXSA-N
GS

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

DNA LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

DG

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned