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BioLiP Library

PDB CCD ID: WMW
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl3 F O3
InChI: InChI=1S/C17H14Cl3FO3/c1-17(16(22)23,10-2-4-12(18)14(20)8-10)6-7-24-11-3-5-13(19)15(21)9-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)/t17-/m0/s1
InChIKey: XLWZOGIPIGJOQQ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@](CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O
CACTVS 3.385C[C@@](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
CACTVS 3.385C[C](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01Clc1ccc(cc1Cl)C(C)(CCOc1ccc(Cl)c(F)c1)C(=O)O
OpenEye OEToolkits 2.0.7CC(CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O
Name:(2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic 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)(download the PDF file).
  • 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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