BioLiP

PDB

BioLiP

PDB CCD ID:

SU9

Number of entries in BioLiP:

Chemical formula:

C13 H11 N3 O2

InChI:

InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-

InChIKey:

QNUKRWAIZMBVCU-WCIBSUBMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc2NC(=O)\C(=C/c3[nH]cnc3)c2c1
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1)C(=Cc3cnc[nH]3)C(=O)N2
CACTVS 3.341	COc1ccc2NC(=O)C(=Cc3[nH]cnc3)c2c1
ACDLabs 10.04	O=C/1Nc3ccc(OC)cc3C\1=C/c2cncn2
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1)/C(=C/c3cnc[nH]3)/C(=O)N2

Name:

(3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE;
SU9516

ChEMBL:

CHEMBL258805

DrugBank:

DB03428

ZINC:

ZINC000014806879

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).