Chemical Components in the PDB

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WO9 : Summary

Code

WO9

One-letter code

X

Molecule name

(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl heptadecanoate
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-dodecanoyloxy-propyl] heptadecanoate

Formula

C34 H68 N O8 P

Formal charge

0

Molecular weight

649.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

IUPAC InChI

InChI=1S/C34H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35)43-34(37)27-25-23-21-18-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)/t32-/m1/s1

IUPAC InChI key

YIIGGWPZRIXGNH-JGCGQSQUSA-N
WO9

wwPDB Information

Atom count

112 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-04

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned