Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GNE : Summary

Code

GNE

One-letter code

N

Molecule name

1,N2-ETHENOGUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(9-oxo-5H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H14 N5 O7 P

Formal charge

0

Molecular weight

371.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3ncn(c3N=C1NC=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=CNC4=Nc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NC=CN4C2=O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CNC4=Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4NC=CN4C2=O

IUPAC InChI

InChI=1S/C12H14N5O7P/c18-6-3-8(24-7(6)4-23-25(20,21)22)17-5-14-9-10(17)15-12-13-1-2-16(12)11(9)19/h1-2,5-8,18H,3-4H2,(H,13,15)(H2,20,21,22)/t6-,7+,8+/m0/s1

IUPAC InChI key

NCYIUPASQWXGPJ-XLPZGREQSA-N
GNE

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2005-04-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned