BioLiP

PDB

BioLiP

PDB CCD ID:

311

Number of entries in BioLiP:

Chemical formula:

C20 H23 F N2 O

InChI:

InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

InChIKey:

SIDDLTBLAQYZIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C
CACTVS 3.341	Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3
ACDLabs 10.04	O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C

Name:

(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

ChEMBL:

CHEMBL406572

DrugBank:

DB06992

ZINC:

ZINC000024974654

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).