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BioLiP

PDB CCD ID: 2AK
Number of entries in BioLiP: 3
Chemical formula: C9 H6 Br N O2
InChI: InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(cc2c1NC(=O)C2=O)C
CACTVS 3.370Cc1cc(Br)c2NC(=O)C(=O)c2c1
OpenEye OEToolkits 1.7.6Cc1cc2c(c(c1)Br)NC(=O)C2=O
Name:7-bromo-5-methyl-1H-indole-2,3-dione
ChEMBL: CHEMBL3128208
ZINC: ZINC000002977810
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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