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BioLiP

PDB CCD ID: GXU
Number of entries in BioLiP: 5
Chemical formula: C20 H19 N4 O3
InChI: InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
InChIKey: OTSOOHRUMBRSHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1n(c2c([n+]1Cc3cnccn3)C(=O)c4ccccc4C2=O)CCOC
CACTVS 3.385COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13
Name:1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
ChEMBL: CHEMBL2110734
DrugBank: DB17062
ZINC: ZINC000001908550
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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