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BioLiP

PDB CCD ID: MSZ
Number of entries in BioLiP: 1
Chemical formula: C15 H10 Cl F3 O3
InChI: InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m0/s1
InChIKey: DDTQLPXXNHLBAB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O[C@@H](c2ccc(cc2)Cl)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
CACTVS 3.385OC(=O)[C@@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
ACDLabs 12.01Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)O)C(F)(F)F
Name:(2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
Metaglidasen (S enantiomer)
ChEMBL: CHEMBL4458573
ZINC: ZINC000038846716
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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