BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKN

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O3

InChI:

InChI=1S/C22H21N3O3/c1-15(26)20-12-17(19-6-4-5-8-25(19)20)16-10-21(27-2)18(22(11-16)28-3)13-24-9-7-23-14-24/h4-12,14H,13H2,1-3H3

InChIKey:

ZUOBPPUDVSOXEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1Cn2ccnc2)c3cc(n4ccccc34)C(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)c1cc(c2n1cccc2)c3cc(c(c(c3)OC)Cn4ccnc4)OC

Name:

1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]ethanone

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).