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BioLiP

PDB CCD ID: BA8
Number of entries in BioLiP: 1
Chemical formula: C22 H18 Cl N3 O2
InChI: InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
InChIKey: XKWFQNKDUUWEFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl
Name:4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
ChEMBL: CHEMBL3982842
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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