BioLiP

PDB

BioLiP

PDB CCD ID:

J27

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl F N

InChI:

InChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1

InChIKey:

NTGIJTSMASUCKW-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F
CACTVS 3.385	Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl

Name:

[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium

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).