BioLiP

PDB

BioLiP

PDB CCD ID:

54Z

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl F3 N O

InChI:

InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2

InChIKey:

OVFDZNSGNUXERC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(Cl)cc(ccc1OC(F)(F)F)CN
OpenEye OEToolkits 1.9.2	c1cc(c(cc1CN)Cl)OC(F)(F)F
CACTVS 3.385	NCc1ccc(OC(F)(F)F)c(Cl)c1

Name:

1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine

ZINC:

ZINC000044248915

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).