BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXF

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl F2 N3

InChI:

InChI=1S/C10H12ClF2N3/c11-8-6-15-9(5-7(8)10(12)13)16-3-1-14-2-4-16/h5-6,10,14H,1-4H2

InChIKey:

YUJNUNUYEORSDZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(cnc1N2CCNCC2)Cl)C(F)F
ACDLabs 12.01	FC(F)c1cc(ncc1Cl)N1CCNCC1
CACTVS 3.385	FC(F)c1cc(ncc1Cl)N2CCNCC2

Name:

1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine

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).