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BioLiP

PDB CCD ID: 936
Number of entries in BioLiP: 8
Chemical formula: C18 H16 N2 O6
InChI: InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKey: IBLWSLZYYZHSRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccc(cc3)[N+](=O)[O-]
CACTVS 3.341COC1=CC(=O)c2n(C)c(C)c(COc3ccc(cc3)[N+]([O-])=O)c2C1=O
ACDLabs 10.04[O-][N+](=O)c3ccc(OCc2c1c(C(=O)C=C(OC)C1=O)n(c2C)C)cc3
Name:5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4,7-DIONE
ChEMBL: CHEMBL357217
DrugBank: DB02400
ZINC: ZINC000000587989
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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