Chemical Components in the PDB

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FA3 : Summary

Code

FA3

One-letter code

X

Molecule name

2-ANHYDRO-3-FLUORO-QUINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (1R,4S,5R)-3-fluoro-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid

Formula

C7 H9 F O5

Formal charge

0

Molecular weight

192.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC1=CC(O)(C(=O)O)CC(O)C1O
SMILES CACTVS 3.341 O[CH]1C[C](O)(C=C(F)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(=CC1(C(=O)O)O)F)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O

IUPAC InChI

InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1

IUPAC InChI key

DGZQZSSRYAJDAX-XAHCXIQSSA-N
FA3

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned