Chemical Components in the PDB

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G47 : Summary

Code

G47

One-letter code

G

Molecule name

N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-N-(2-sulfanylethyl)guanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-[6-oxo-2-(2-sulfanylethylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H18 N5 O7 P S

Formal charge

0

Molecular weight

407.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(NCCS)N1)C3OC(C(O)C3)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCS
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCS
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)NCCS

IUPAC InChI

InChI=1S/C12H18N5O7PS/c18-6-3-8(24-7(6)4-23-25(20,21)22)17-5-14-9-10(17)15-12(13-1-2-26)16-11(9)19/h5-8,18,26H,1-4H2,(H2,20,21,22)(H2,13,15,16,19)/t6-,7+,8+/m0/s1

IUPAC InChI key

BYDQPYVCNHFUFE-XLPZGREQSA-N
G47

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

1999-10-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned