BioLiP

PDB

BioLiP

PDB CCD ID:

ZGJ

Number of entries in BioLiP:

Chemical formula:

C26 H26 N3 O

InChI:

InChI=1S/C26H25N3O/c1-30-25-12-6-5-11-23(25)24-19-29(26-27-17-7-8-18-28(24)26)22-15-13-21(14-16-22)20-9-3-2-4-10-20/h2-6,9-16,19H,7-8,17-18H2,1H3/p+1

InChIKey:

HGDBKVRVNGXGJR-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1c2c[n+](c3NCCCCn23)c4ccc(cc4)c5ccccc5
ACDLabs 12.01	COc1ccccc1c1c[n+](c2NCCCCn21)c1ccc(cc1)c1ccccc1
OpenEye OEToolkits 2.0.7	COc1ccccc1c2c[n+](c3n2CCCCN3)c4ccc(cc4)c5ccccc5

Name:

3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine

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).