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BioLiP

PDB CCD ID: K76
Number of entries in BioLiP: 1
Chemical formula: C16 H10 F8 N4 O
InChI: InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
InChIKey: JCHAWRDHMUSLMM-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)N3CC(C3)(F)F
CACTVS 3.385FC1(F)CN(C1)C(=O)\C=C\n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01O=C(\C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
CACTVS 3.385FC1(F)CN(C1)C(=O)C=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
Name:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
ZINC: ZINC000150296983
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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