BioLiP

PDB

BioLiP

PDB CCD ID:

A5K

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl F3 N3

InChI:

InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2

InChIKey:

PKKLERQDFWUWNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1

Name:

1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

ZINC:

ZINC000006083835

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).