BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSG

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O3

InChI:

InChI=1S/C15H18N2O3/c16-15(19)12-4-5-13(18)17(9-12)8-11-3-1-2-10-6-7-20-14(10)11/h1-3,12H,4-9H2,(H2,16,19)/t12-/m0/s1

InChIKey:

AFDMLMKWXCGILH-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3CCOc23
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3CCOc23
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1cccc2CCOc12
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CN3C[C@H](CCC3=O)C(=O)N)OCC2
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CN3CC(CCC3=O)C(=O)N)OCC2

Name:

(3S)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-6-oxopiperidine-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).