Chemical Components in the PDB

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PC1 : Summary

Code

PC1

One-letter code

X

Molecule name

1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE

Synonyms

3-SN-PHOSPHATIDYLCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2,3-bis(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2,3-di(octadecanoyloxy)propyl] 2-trimethylazaniumylethyl phosphate

Formula

C44 H88 N O8 P

Formal charge

0

Molecular weight

790.145 Da

SMILES

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

IUPAC InChI

InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1

IUPAC InChI key

NRJAVPSFFCBXDT-HUESYALOSA-N
PC1

wwPDB Information

Atom count

142 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned