Chemical Components in the PDB

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M1G : Summary

Code

M1G

One-letter code

G

Molecule name

3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimido[1,2-a]purin-10(3H)-one
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(10-oxopyrimido[1,2-a]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H14 N5 O7 P

Formal charge

0

Molecular weight

383.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC=NC4=Nc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4N=CC=CN4C2=O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC=NC4=Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4N=CC=CN4C2=O

IUPAC InChI

InChI=1S/C13H14N5O7P/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)20/h1-3,6-9,19H,4-5H2,(H2,21,22,23)/t7-,8+,9+/m0/s1

IUPAC InChI key

VHESJINRMVWRRK-DJLDLDEBSA-N
M1G

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2001-10-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned