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BioLiP

PDB CCD ID: FNW
Number of entries in BioLiP: 1
Chemical formula: C10 H6 Cl2 F3 N3 O
InChI: InChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2
InChIKey: KVIREHNULVZQCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1cn(nn1)c2ccc(Cl)c(c2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1n2cc(nn2)CO)Cl)C(F)(F)F)Cl
Name:[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
ChEMBL: CHEMBL5173563
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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