BioLiP

PDB

BioLiP

PDB CCD ID:

44B

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
ACDLabs 10.04	FC(F)(F)C(O)(c1ccc(NCC(F)(F)F)cc1)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc(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, Lydia 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).