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BioLiP

PDB CCD ID: JEC
Number of entries in BioLiP: 1
Chemical formula: C25 H21 Br N2 O3
InChI: InChI=1S/C25H21BrN2O3/c26-19-12-14-20(15-13-19)28-23(18-7-2-1-3-8-18)17-22(27-28)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)
InChIKey: WXZVIQMWLYGTHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(nn2c3ccc(cc3)Br)c4ccccc4OCCCC(=O)O
Name:4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
ChEMBL: CHEMBL2334255
ZINC: ZINC000095590893
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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