Chemical Components in the PDB

pdbe.org/chem
spacer

MRG : Summary

Code

MRG

One-letter code

G

Molecule name

N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE

Systematic names

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

Formula

C13 H20 N5 O7 P S

Formal charge

0

Molecular weight

421.366 Da

SMILES

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

IUPAC InChI

InChI=1S/C13H20N5O7PS/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13(17-12(10)20)14-2-1-3-27/h6-9,19,27H,1-5H2,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1

IUPAC InChI key

WHYGVXCTIDHHFD-DJLDLDEBSA-N
MRG

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2002-12-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned