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BioLiP

PDB CCD ID: 44B
Number of entries in BioLiP: 4
Chemical formula: C11 H8 F9 N O
InChI: InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
InChIKey: VHDRSZOHKKZOQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(O)(c1ccc(NCC(F)(F)F)cc1)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F
Name:1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL
DrugBank: DB07082
ZINC: ZINC000002047406
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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