BioLiP

PDB

BioLiP

PDB CCD ID:

IC1

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O4

InChI:

InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+

InChIKey:

JBJYTZXCZDNOJW-JLHYYAGUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(c(c(c1)OC)C=C2c3ccccc3NC2=O)OC
ACDLabs 10.04	O=C2C(\c1ccccc1N2)=C\c3c(OC)cc(OC)cc3OC
OpenEye OEToolkits 1.5.0	COc1cc(c(c(c1)OC)\C=C\2/c3ccccc3NC2=O)OC
CACTVS 3.341	COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1
CACTVS 3.341	COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1

Name:

3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE;
IC261

ChEMBL:

CHEMBL489156

DrugBank:

DB03083

ZINC:

ZINC000000136945

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).