Chemical Components in the PDB

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GRG : Summary

Code

GRG

One-letter code

X

Molecule name

GERANYLGERANYL DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate

Formula

C20 H36 O7 P2

Formal charge

0

Molecular weight

450.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OC/C=C(/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.5 CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/C)/C)C

IUPAC InChI

InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+

IUPAC InChI key

OINNEUNVOZHBOX-QIRCYJPOSA-N
GRG

wwPDB Information

Atom count

65 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-20

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned