Chemical Components in the PDB

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MAY : Summary

Code

MAY

One-letter code

X

Molecule name

METHYL ARACHIDONYL FLUOROPHOSPHONATE

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (S)-(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ylphosphonofluoridate
OpenEye OEToolkits 1.7.0 (5Z,8Z,11Z,14Z)-1-[fluoro(methoxy)phosphoryl]icosa-5,8,11,14-tetraene

Formula

C21 H36 F O2 P

Formal charge

0

Molecular weight

370.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
SMILES CACTVS 3.370 CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O)OC
SMILES OpenEye OEToolkits 1.7.0 CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F
Canonical SMILES CACTVS 3.370 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F)(=O)OC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)(OC)F

IUPAC InChI

InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1

IUPAC InChI key

KWKZCGMJGHHOKJ-WTIHWRCNSA-N
MAY

wwPDB Information

Atom count

61 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned