Chemical Components in the PDB

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1PW : Summary

Code

1PW

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H40 N O6 P

Formal charge

0

Molecular weight

421.508 Da

SMILES

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

IUPAC InChI

InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1

IUPAC InChI key

HWPZKJVGDYNEAW-QUDYQQOWSA-N
1PW

wwPDB Information

Atom count

68 (28 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