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BioLiP

PDB CCD ID: OBI
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N4 O3
InChI: InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO
OpenEye OEToolkits 1.5.0c1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O
CACTVS 3.341ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1
CACTVS 3.341O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)cc1
ACDLabs 10.04O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\O)cc2
Name:1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
ChEMBL: CHEMBL451635
DrugBank: DB13750
ZINC: ZINC000011681703
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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