BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4V

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O4

InChI:

InChI=1S/C17H22N2O4/c1-22-11-17-8-16(9-17,15(18)21)10-19(17)14(20)7-12-5-3-4-6-13(12)23-2/h3-6H,7-11H2,1-2H3,(H2,18,21)/t16-,17-

InChIKey:

UCCVWOVHIIFTLD-QAQDUYKDSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1OC)N1CC2(CC1(C2)COC)C(N)=O
OpenEye OEToolkits 3.1.0.0	COCC12CC(C1)(CN2C(=O)Cc3ccccc3OC)C(=O)N
CACTVS 3.385	COCC12CC(CN1C(=O)Cc3ccccc3OC)(C2)C(N)=O

Name:

(1r,4r)-1-(methoxymethyl)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.1.1]hexane-4-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).