BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMN

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-/m1/s1

InChIKey:

PVGKKAFLCYRCCI-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C1C(CCCN1c1ccccc1)NC
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CN[C@@H]1CCCN(C1=O)c2ccccc2
CACTVS 3.385	CN[CH]1CCCN(C1=O)c2ccccc2
OpenEye OEToolkits 3.1.0.0	CNC1CCCN(C1=O)c2ccccc2

Name:

(3R)-3-(methylamino)-1-phenylpiperidin-2-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).