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BioLiP Library

PDB CCD ID: XE0
Number of entries in BioLiP: 2
Chemical formula: C13 H9 Cl2 F3 N2 O
InChI: InChI=1S/C13H9Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1,3,5-6H,2,4H2,(H,19,20,21)
InChIKey: IBPXEUWFSZDIPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F
Name:4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
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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