Chemical Components in the PDB

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78S : Summary

Code

78S

One-letter code

X

Molecule name

(2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

Formula

C20 H35 O7 P

Formal charge

0

Molecular weight

418.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)O)C)C)C
Canonical SMILES CACTVS 3.385 CO[P](=O)(OC)OC[C@@H](OC\C=C(C)/CC/C=C(C)/CCC=C(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=O)(OC)OC)C(=O)O)/C)/C)C

IUPAC InChI

InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13-/t19-/m1/s1

IUPAC InChI key

SUINKCORNPNGEZ-MQDURZRJSA-N
78S

wwPDB Information

Atom count

63 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-23

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned