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BioLiP

PDB CCD ID: WIC
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl O4
InChI: InChI=1S/C19H21ClO4/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m0/s1
InChIKey: LXVRBJBNRAMCCD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(O[CH](CCCCOc2ccc(Cl)cc2)C(O)=O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)OC(CCCCOc2ccc(cc2)Cl)C(=O)O
CACTVS 3.385Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O)=O)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)O[C@@H](CCCCOc2ccc(cc2)Cl)C(=O)O
ACDLabs 12.01Clc1ccc(OCCCCC(Oc2ccc(C)cc2)C(=O)O)cc1
Name:(2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic 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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