Chemical Components in the PDB

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PX2 : Summary

Code

PX2

One-letter code

X

Molecule name

1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2,3-bis(dodecanoyloxy)propyl hydrogen phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2,3-di(dodecanoyloxy)propyl] hydrogen phosphate

Formula

C27 H52 O8 P

Formal charge

-1

Molecular weight

535.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC

IUPAC InChI

InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/p-1/t25-/m1/s1

IUPAC InChI key

OKLASJZQBDJAPH-RUZDIDTESA-M
PX2

wwPDB Information

Atom count

88 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned