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BioLiP

PDB CCD ID: O3I
Number of entries in BioLiP: 1
Chemical formula: C21 H17 Cl F2 N2 O
InChI: InChI=1S/C21H17ClF2N2O/c1-12-5-6-25-11-18(12)26-19(27)9-14-7-15(10-16(22)8-14)17-4-3-13(2)20(23)21(17)24/h3-8,10-11H,9H2,1-2H3,(H,26,27)
InChIKey: KWOZOQHUQWBGBH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1F)F)c2cc(cc(c2)Cl)CC(=O)Nc3cnccc3C
CACTVS 3.385Cc1ccc(c(F)c1F)c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2
ACDLabs 12.01O=C(Nc1cnccc1C)Cc1cc(cc(Cl)c1)c1ccc(C)c(F)c1F
Name:2-[(1M)-5-chloro-2',3'-difluoro-4'-methyl[1,1'-biphenyl]-3-yl]-N-(4-methylpyridin-3-yl)acetamide
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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