BioLiP

PDB

BioLiP

PDB CCD ID:

531

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O

InChI:

InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1

InChIKey:

PSOOKVRLQJHUPX-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CC(=O)[C@H]1CCCN(C1)Cc2ccccc2
OpenEye OEToolkits 1.9.2	CC(=O)C1CCCN(C1)Cc2ccccc2
CACTVS 3.385	CC(=O)[CH]1CCCN(C1)Cc2ccccc2
ACDLabs 12.01	C(c1ccccc1)N2CC(C(=O)C)CCC2

Name:

1-[(3S)-1-benzylpiperidin-3-yl]ethanone

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).