Chemical Components in the PDB

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XGL : Summary

Code

XGL

One-letter code

G

Molecule name

[(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1S,4R,6R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxy-1-cyclohex-2-enyl]methyl dihydrogen phosphate

Formula

C12 H16 N5 O6 P

Formal charge

0

Molecular weight

357.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O
SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C3
Canonical SMILES OpenEye OEToolkits 1.5.0 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+/m0/s1

IUPAC InChI key

FOPKVDVUUHAUSX-BIIVOSGPSA-N
XGL

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

2006-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned