BioLiP

PDB

BioLiP

PDB CCD ID:

40D

Number of entries in BioLiP:

Chemical formula:

C17 H17 Br F3 N O

InChI:

InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3

InChIKey:

KZCOQBCCEHGWOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F
CACTVS 3.385	CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2

Name:

3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine

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).