BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5I

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2

InChI:

InChI=1S/C16H20N2O2/c17-16(20)12-8-9-15(19)18(10-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,12,14H,3,5,7-10H2,(H2,17,20)/t12-,14+/m0/s1

InChIKey:

OUROYAJWZKVYSV-GXTWGEPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)CCC[C@H]2N3C[C@H](CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)CCCC2N3CC(CCC3=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)C1CCCc2ccccc12
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)[CH]2CCCc3ccccc23
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)[C@@H]2CCCc3ccccc23

Name:

(3S)-6-oxo-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide

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).