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BioLiP

PDB CCD ID: XDU
Number of entries in BioLiP: 2
Chemical formula: C13 H7 Cl2 F3 N2 O
InChI: InChI=1S/C13H7Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+
InChIKey: MMOUYBCDJMEUFG-DUXPYHPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)C=Cc2cc(nc(n2)O)C(F)(F)F
CACTVS 3.385Oc1nc(\C=C\c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
ACDLabs 12.01Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
CACTVS 3.385Oc1nc(C=Cc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)/C=C/c2cc(nc(n2)O)C(F)(F)F
Name:4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
ChEMBL: CHEMBL1308276
ZINC: ZINC000004954956
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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