BioLiP

PDB

BioLiP

PDB CCD ID:

43A

Number of entries in BioLiP:

Chemical formula:

C20 H16 N2 O3

InChI:

InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-

InChIKey:

AYSXURJZVXBSRV-WJDWOHSUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(ccc1O)c2ccc3c(NC(=O)C3=Cc4[nH]ccc4)c2
CACTVS 3.341	COc1cc(ccc1O)c2ccc\3c(NC(=O)C\3=C\c4[nH]ccc4)c2
ACDLabs 10.04	O=C2C(\c1ccc(cc1N2)c3ccc(O)c(OC)c3)=C/c4cccn4
OpenEye OEToolkits 1.5.0	COc1cc(ccc1O)c2ccc3c(c2)NC(=O)C3=Cc4ccc[nH]4

Name:

(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE

ChEMBL:

CHEMBL202930

DrugBank:

DB07078

ZINC:

ZINC000014956244

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).