BioLiP

PDB

BioLiP

PDB CCD ID:

P9I

Number of entries in BioLiP:

Chemical formula:

C15 H13 N2 O

InChI:

InChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7-3-5-9-17(14)15/h2-10H,1H3/p+1

InChIKey:

WOSGOHDUUBVSBO-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C/C(=C/1\C=C(c2[n+]1cccc2)c3ccccn3)/O
CACTVS 3.385	CC(O)=C1C=C(c2ccccn2)c3cccc[n+]13
CACTVS 3.385	CC(/O)=C/1C=C(c2ccccn2)c3cccc[n+]/13
ACDLabs 12.01	O\C(=C2\C=C(c1ncccc1)c3cccc[n+]23)C
OpenEye OEToolkits 1.9.2	CC(=C1C=C(c2[n+]1cccc2)c3ccccn3)O

Name:

1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE

ZINC:

ZINC000095920609

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).