Chemical Components in the PDB

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S6G : Summary

Code

S6G

One-letter code

G

Molecule name

6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purine-6-thione
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(2-amino-6-sulfanylidene-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N5 O6 P S

Formal charge

0

Molecular weight

363.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.7.5 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=S)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.7.5 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=S)N

IUPAC InChI

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

IUPAC InChI key

YIPMDIYPXBPBNC-KVQBGUIXSA-N
S6G

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2001-11-13

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned