BioLiP

PDB

BioLiP

PDB CCD ID:

AWE

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl F N

InChI:

InChI=1S/C13H11ClFN/c14-13-6-9(8-16)4-5-12(13)10-2-1-3-11(15)7-10/h1-7H,8,16H2

InChIKey:

DORNYDQOJKCYQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(c(Cl)c1)c2cccc(F)c2
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)F)c2ccc(cc2Cl)CN

Name:

[3-chloranyl-4-(3-fluorophenyl)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).