Chemical Components in the PDB

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GG9 : Summary

Code

GG9

One-letter code

X

Molecule name

(3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S,5R)-5-[(1R)-1-carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (3R,4S,5R)-5-[(2R)-1,1-difluoro-3-hydroxy-3-oxo-2-phosphonooxy-propan-2-yl]oxy-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

Formula

C10 H14 F2 O14 P2

Formal charge

0

Molecular weight

458.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C(=O)O
SMILES CACTVS 3.341 O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](O[P](O)(O)=O)(C(F)F)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(C(F)F)(C(=O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@](O[P](O)(O)=O)(C(F)F)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](C(F)F)(C(=O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t4-,5-,6+,10+/m1/s1

IUPAC InChI key

OHXHNRRSMKIHDJ-VFWNUGQXSA-N
GG9

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned