Chemical Components in the PDB

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LOP : Summary

Code

LOP

One-letter code

X

Molecule name

(1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(dodecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 1.5.0 [(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-dodecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate

Formula

C35 H68 N O8 P

Formal charge

0

Molecular weight

661.89 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

IUPAC InChI

InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h15-16,33H,3-14,17-32,36H2,1-2H3,(H,39,40)/b16-15-/t33-/m1/s1

IUPAC InChI key

FUUNMZKPCMPCHT-ILGKRYBBSA-N
LOP

wwPDB Information

Atom count

113 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned