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BioLiP

PDB CCD ID: 3VI
Number of entries in BioLiP: 6
Chemical formula: C13 H14 N4 O2
InChI: InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
InChIKey: CMMIGIRGSXYBDN-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO
OpenEye OEToolkits 2.0.7c1c(cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O
ACDLabs 12.01O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1
CACTVS 3.385O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1
CACTVS 3.385ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1
Name:1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
ChEMBL: CHEMBL1181952
ZINC: ZINC000005567226
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)(download the PDF file).
  • 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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