BioLiP

PDB

BioLiP

PDB CCD ID:

USG

Number of entries in BioLiP:

Chemical formula:

C22 H25 F2 N O2

InChI:

InChI=1S/C22H25F2NO2/c23-19-7-3-17(4-8-19)16-22(27)11-14-25(15-12-22)13-1-2-21(26)18-5-9-20(24)10-6-18/h3-10,27H,1-2,11-16H2

InChIKey:

IYFJRQNDVZAPSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3
ACDLabs 12.01	C2CN(CCCC(c1ccc(cc1)F)=O)CCC2(Cc3ccc(cc3)F)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F

Name:

4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one

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).