BioLiP

PDB

BioLiP

PDB CCD ID:

IR5

Number of entries in BioLiP:

Chemical formula:

C23 H19 N O3

InChI:

InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3

InChIKey:

AHWAKNWAECVAHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
CACTVS 3.370	CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
ACDLabs 12.01	O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C

Name:

1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone

ChEMBL:

CHEMBL3770493

ZINC:

ZINC000095920942

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).