BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPK

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O2

InChI:

InChI=1S/C17H22N2O2/c18-17(21)14-7-3-9-19(11-14)16(20)10-13-6-1-4-12-5-2-8-15(12)13/h1,4,6,14H,2-3,5,7-11H2,(H2,18,21)/t14-/m0/s1

InChIKey:

HYRQJBRGWDRDDU-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CC(=O)N3CCC[C@@H](C3)C(=O)N)CCC2
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3CCCc23
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CC(=O)N3CCCC(C3)C(=O)N)CCC2
ACDLabs 14.52	O=C(Cc1cccc2CCCc21)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3CCCc23

Name:

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