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BioLiP

PDB CCD ID: 8S9
Number of entries in BioLiP: 1
Chemical formula: C22 H13 Cl2 N O3
InChI: InChI=1S/C22H13Cl2NO3/c23-17-10-9-14(12-18(17)24)19-20(13-5-2-1-3-6-13)28-21(25-19)15-7-4-8-16(11-15)22(26)27/h1-12H,(H,26,27)
InChIKey: PQUPXYCKNHJSHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl
CACTVS 3.385OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4
Name:3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid
ChEMBL: CHEMBL4572648
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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