BioLiP

PDB

BioLiP

PDB CCD ID:

AFW

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl F3 N O

InChI:

InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3

InChIKey:

VOTNOJWYNLDIBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F
CACTVS 3.385	COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F

Name:

[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine

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).