BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBL

Number of entries in BioLiP:

Chemical formula:

C14 H21 F N2

InChI:

InChI=1S/C14H21FN2/c1-12(2)17-9-7-16(8-10-17)11-13-5-3-4-6-14(13)15/h3-6,12H,7-11H2,1-2H3

InChIKey:

SPOGRIJAQWZVBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CC(C)N1CCN(CC1)Cc2ccccc2F
ACDLabs 14.52	CC(C)N1CCN(Cc2ccccc2F)CC1

Name:

1-[(2-fluorophenyl)methyl]-4-(propan-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).