BioLiP

PDB

BioLiP

PDB CCD ID:

A1MBC

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3

InChI:

InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2/t12-,13+,14-,17-

InChIKey:

VFTQRHWULYJKCI-ZZNDEYBLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7	C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4

Name:

3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine;
MERCK-544;
Compound 544

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).