Chemical Components in the PDB

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PCJ : Summary

Code

PCJ

One-letter code

X

Molecule name

(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-{[(2S)-2-(hexadecanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl dihexadecanoate
OpenEye OEToolkits 1.5.0 [(2R)-3-[(2S)-2-(hexadecanoylamino)-3-hydroxy-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate

Formula

C54 H105 N O6 S

Formal charge

0

Molecular weight

896.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCCC)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)N[CH](CO)CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)NC(CO)CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,56H,4-49H2,1-3H3,(H,55,57)/t50-,51+/m0/s1

IUPAC InChI key

GBQDHEZHWNJSLG-OKPYTHRESA-N
PCJ

wwPDB Information

Atom count

167 (62 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned