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BioLiP

PDB CCD ID: 8IH
Number of entries in BioLiP: 2
Chemical formula: C17 H13 Cl2 F3 O2
InChI: InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1
InChIKey: MVMIGKWIRSPCJY-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7CCC(c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O
CACTVS 3.385CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7CC[C@H](c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O
Name:(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
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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