Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BUE : Summary

Code

BUE

One-letter code

X

Molecule name

NerylNeryl pyrophosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 phosphono 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 CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CCCC(=CCCC(=CCOP(=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)

IUPAC InChI key

OINNEUNVOZHBOX-UHFFFAOYSA-N
BUE

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

2017-10-13

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned