Chemical Components in the PDB

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1PX : Summary

Code

1PX

One-letter code

X

Molecule name

(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate

Formula

C34 H68 N O6 P

Formal charge

0

Molecular weight

617.881 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(O)=O)[CH](O)C=CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

IUPAC InChI

InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1

IUPAC InChI key

UNRULDRRONAKLU-TURZORIXSA-N
1PX

wwPDB Information

Atom count

110 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned