Chemical Components in the PDB

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DSL : Summary

Code

DSL

One-letter code

X

Molecule name

MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen phosphate

Formula

C50 H83 O4 P

Formal charge

0

Molecular weight

779.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C
Canonical SMILES CACTVS 3.352 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

IUPAC InChI

InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-

IUPAC InChI key

XBEJBEIXLWRYBT-DJNGBRKISA-N
DSL

wwPDB Information

Atom count

138 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-11

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned