BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRT

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c1-21-14-4-2-3-11-12(14)6-7-13(11)18-9-10(16(17)20)5-8-15(18)19/h2-4,10,13H,5-9H2,1H3,(H2,17,20)/t10-,13-/m0/s1

InChIKey:

YWUUMOAJEOWLGU-GWCFXTLKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc2[C@@H](CCc12)N3C[C@H](CCC3=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1cccc2c1CCC2N3CC(CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	COc1cccc2c1CC[C@H]2N3C[C@H](CCC3=O)C(=O)N
CACTVS 3.385	COc1cccc2[CH](CCc12)N3C[CH](CCC3=O)C(N)=O
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)C1CCc2c1cccc2OC

Name:

(3S)-1-[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]-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).