Chemical Components in the PDB

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295 : Summary

Code

295

One-letter code

X

Molecule name

(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
OpenEye OEToolkits 1.5.0 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxy-propanoic acid

Formula

C9 H9 F O4

Formal charge

0

Molecular weight

200.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)C(O)C(O)C(=O)O
SMILES CACTVS 3.341 O[CH]([CH](O)c1ccc(F)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(C(=O)O)O)O)F
Canonical SMILES CACTVS 3.341 O[C@@H]([C@@H](O)c1ccc(F)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@@H]([C@@H](C(=O)O)O)O)F

IUPAC InChI

InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1

IUPAC InChI key

DWYLYIVEFVSGCP-YUMQZZPRSA-N
295

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned