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BioLiP

PDB CCD ID: 65W
Number of entries in BioLiP: 3
Chemical formula: C20 H18 O3
InChI: InChI=1S/C20H18O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,21,22)
InChIKey: JTWKEZBNKHBDAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C(C)(C)Oc1ccc(cc1)c3c2ccccc2ccc3)O
OpenEye OEToolkits 2.0.4CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3
CACTVS 3.385CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O
Name:2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid
ChEMBL: CHEMBL1600564
ZINC: ZINC000001567038
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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