BioLiP

PDB

BioLiP

PDB CCD ID:

UTD

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl F N O

InChI:

InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2

InChIKey:

ZNOLNAPJKOYTHY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc3ccc(C(=O)CCCN1CC=C(CC1)c2ccc(cc2)Cl)cc3
CACTVS 3.385	Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=CCN(CC2)CCCC(=O)c3ccc(cc3)F)Cl

Name:

4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one

ChEMBL:

CHEMBL3544895

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).