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BioLiP

PDB CCD ID: 295
Number of entries in BioLiP: 1
Chemical formula: C9 H9 F O4
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
InChIKey: DWYLYIVEFVSGCP-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(C(=O)O)O)O)F
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]([C@@H](C(=O)O)O)O)F
CACTVS 3.341O[C@@H]([C@@H](O)c1ccc(F)cc1)C(O)=O
CACTVS 3.341O[CH]([CH](O)c1ccc(F)cc1)C(O)=O
ACDLabs 10.04Fc1ccc(cc1)C(O)C(O)C(=O)O
Name:(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
DrugBank: DB06946

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).
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