BioLiP

PDB

BioLiP

PDB CCD ID:

IR4

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O2

InChI:

InChI=1S/C19H19N3O2/c1-14(23)18-13-16(17-4-2-3-6-20-17)19-12-15(5-7-22(18)19)21-8-10-24-11-9-21/h2-7,12-13H,8-11H2,1H3

InChIKey:

JNCJVBDKESBLNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)c1cc(c2n1ccc(c2)N3CCOCC3)c4ccccn4
CACTVS 3.370	CC(=O)c1cc(c2ccccn2)c3cc(ccn13)N4CCOCC4
ACDLabs 12.01	O=C(c2cc(c1ncccc1)c3cc(ccn23)N4CCOCC4)C

Name:

1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone

ChEMBL:

CHEMBL3739482

ZINC:

ZINC000095920941

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).