BioLiP

PDB

BioLiP

PDB CCD ID:

PK7

Number of entries in BioLiP:

Chemical formula:

C7 H7 Cl F N

InChI:

InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2

InChIKey:

LQAUXDMGRBWDIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(F)c(Cl)c1
ACDLabs 12.01	C(c1ccc(F)c(c1)Cl)N
OpenEye OEToolkits 2.0.6	c1cc(c(cc1CN)Cl)F

Name:

1-(3-chloro-4-fluorophenyl)methanamine

ZINC:

ZINC000000167020

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).