Chemical Components in the PDB

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MFO : Summary

Code

MFO

One-letter code

G

Molecule name

[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(naphthalen-2-yl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C22 H23 N6 O8 P

Formal charge

0

Molecular weight

530.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N(c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5
SMILES OpenEye OEToolkits 2.0.5 CC(=O)N(c1ccc2ccccc2c1)c3nc4c(n3C5CC(C(O5)COP(=O)(O)O)O)NC(=NC4=O)N
Canonical SMILES CACTVS 3.385 CC(=O)N(c1ccc2ccccc2c1)c3nc4C(=O)N=C(N)Nc4n3[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(=O)N(c1ccc2ccccc2c1)c3nc4c(n3[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)NC(=NC4=O)N

IUPAC InChI

InChI=1S/C22H23N6O8P/c1-11(29)27(14-7-6-12-4-2-3-5-13(12)8-14)22-24-18-19(25-21(23)26-20(18)31)28(22)17-9-15(30)16(36-17)10-35-37(32,33)34/h2-8,15-17,30H,9-10H2,1H3,(H2,32,33,34)(H3,23,25,26,31)/t15-,16+,17+/m0/s1

IUPAC InChI key

AEEKNUIQRYLODW-GVDBMIGSSA-N
MFO

wwPDB Information

Atom count

60 (37 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2016-04-06

Last modified at

2019-05-07

Status

Released

Obsoleted

Not Assigned