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BioLiP

PDB CCD ID: F5A
Number of entries in BioLiP: 13
Chemical formula: C17 H15 Cl O4
InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C(=O)O)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
CACTVS 3.385CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(O)=O
ACDLabs 12.01C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O
Name:2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid
ChEMBL: CHEMBL981
DrugBank: DB13873
ZINC: ZINC000000001984
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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