BioLiP

PDB

BioLiP

PDB CCD ID:

340

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O4

InChI:

InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

InChIKey:

JRPJCFILHCLEJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3
ACDLabs 10.04	O=C1c2c(C(=O)C(OC)=C1)c(c(n2C)C)COc3ccccc3
CACTVS 3.341	COC1=CC(=O)c2n(C)c(C)c(COc3ccccc3)c2C1=O

Name:

5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DIONE

ChEMBL:

CHEMBL94277

DrugBank:

DB03626

ZINC:

ZINC000006469947

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).