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BioLiP

PDB CCD ID: 340
Number of entries in BioLiP: 8
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3
ACDLabs 10.04O=C1c2c(C(=O)C(OC)=C1)c(c(n2C)C)COc3ccccc3
CACTVS 3.341COC1=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, Peter L 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).

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