BioLiP

PDB

BioLiP

PDB CCD ID:

IR6

Number of entries in BioLiP:

Chemical formula:

C23 H19 N O4 S

InChI:

InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3

InChIKey:

DNOOBVIUDXIJGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4[S](C)(=O)=O
OpenEye OEToolkits 1.7.6	CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4S(=O)(=O)C
ACDLabs 12.01	O=S(=O)(c4ccccc4c1cc(C(=O)C)n3c1cc(Oc2ccccc2)cc3)C

Name:

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

ChEMBL:

CHEMBL3770277

ZINC:

ZINC000095920943

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).