Chemical Components in the PDB

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HF1 : Summary

Code

HF1

One-letter code

X

Molecule name

4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid
OpenEye OEToolkits 1.5.0 4-(5-fluoro-2-hydroxy-phenyl)sulfanylbut-1-enylphosphonic acid

Formula

C10 H12 F O4 P S

Formal charge

0

Molecular weight

278.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(SCC/C=C/P(=O)(O)O)c(O)cc1
SMILES CACTVS 3.341 Oc1ccc(F)cc1SCCC=C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)SCCC=CP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(F)cc1SCC\C=C\[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)SCCC=CP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+

IUPAC InChI key

UXOYJQMPYTYCMG-ORCRQEGFSA-N
HF1

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned