Chemical Components in the PDB

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83B : Summary

Code

83B

One-letter code

X

Molecule name

[(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{S})-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate

Formula

C10 H22 O7 P2

Formal charge

0

Molecular weight

316.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H22O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1

IUPAC InChI key

MDPFRHMROKBMSH-JTQLQIEISA-N
83B

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-19

Last modified at

2022-03-18

Status

Released

Obsoleted

Not Assigned