BioLiP

PDB

BioLiP

PDB CCD ID:

A1B58

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl N2 O2

InChI:

InChI=1S/C15H17ClN2O2/c16-12-4-2-1-3-11(12)5-13(19)18-8-10-6-15(7-10,9-18)14(17)20/h1-4,10H,5-9H2,(H2,17,20)/t10-,15+

InChIKey:

HXSIRLGOOQULEB-AVCCJPFPSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1Cl)N1CC2CC(C2)(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC(=O)N2CC3CC(C3)(C2)C(=O)N)Cl
CACTVS 3.385	NC(=O)C12CC(CN(C1)C(=O)Cc3ccccc3Cl)C2

Name:

(1s,5s)-3-[(2-chlorophenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-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).