BioLiP

PDB

BioLiP

PDB CCD ID:

WOA

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-/m0/s1

InChIKey:

PVGKKAFLCYRCCI-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[CH]1CCCN(C1=O)c2ccccc2
ACDLabs 12.01	c2(N1CCCC(NC)C1=O)ccccc2
OpenEye OEToolkits 2.0.7	CNC1CCCN(C1=O)c2ccccc2
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN[C@H]1CCCN(C1=O)c2ccccc2

Name:

(3S)-3-(methylamino)-1-phenylpiperidin-2-one

ZINC:

ZINC000068592537

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).