Chemical Components in the PDB

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MG1 : Summary

Code

MG1

One-letter code

G

Molecule name

2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)

Systematic names

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

Formula

C11 H16 N5 O7 P

Formal charge

0

Molecular weight

361.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3)COP(=O)(O)O
SMILES CACTVS 3.341 CN1C(=Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)N
SMILES OpenEye OEToolkits 1.5.0 CN1C(=O)c2c(n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N=C1N
Canonical SMILES CACTVS 3.341 CN1C(=Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1C(=O)c2c(n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C1N

IUPAC InChI

InChI=1S/C11H16N5O7P/c1-15-10(18)8-9(14-11(15)12)16(4-13-8)7-2-5(17)6(23-7)3-22-24(19,20)21/h4-7,17H,2-3H2,1H3,(H2,12,14)(H2,19,20,21)/t5-,6+,7+/m0/s1

IUPAC InChI key

GQIQEQNQLGRCMV-RRKCRQDMSA-N
MG1

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2007-03-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned