Chemical Components in the PDB

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10D : Summary

Code

10D

One-letter code

X

Molecule name

(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 [(E)-4-fluoranyl-3-methyl-but-2-enyl] phosphono hydrogen phosphate

Formula

C5 H11 F O7 P2

Formal charge

0

Molecular weight

264.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OC\C=C(/C)CF)O
SMILES CACTVS 3.370 CC(CF)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CCOP(=O)(O)OP(=O)(O)O)CF
Canonical SMILES CACTVS 3.370 C\C(CF)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CF

IUPAC InChI

InChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+

IUPAC InChI key

OAODEACEICJXDG-GORDUTHDSA-N
10D

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-19

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned