Chemical Components in the PDB

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XGR : Summary

Code

XGR

One-letter code

G

Molecule name

[(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate

Formula

C12 H16 N5 O6 P

Formal charge

0

Molecular weight

357.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.352 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1

IUPAC InChI key

FOPKVDVUUHAUSX-PRJMDXOYSA-N
XGR

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

2009-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned