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BioLiP

PDB CCD ID: YSQ
Number of entries in BioLiP: 0
Chemical formula: C29 H25 N7 O2
InChI: InChI=1S/C29H23N7O2/c1-35-16-14-20(22-8-3-5-12-26(22)35)18-30-33-28(37)24-10-7-11-25(32-24)29(38)34-31-19-21-15-17-36(2)27-13-6-4-9-23(21)27/h3-19H,1-2H3/p+2
InChIKey: CVURQMOLKNHXLB-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N/N=C/c1cc[n+](C)c2ccccc21)c1cccc(n1)C(=O)N/N=C/c1cc[n+](C)c2ccccc21
OpenEye OEToolkits 2.0.7C[n+]1c2c(c(cc1)/C=N/NC(=O)c3nc(ccc3)C(=O)N/N=C/c4c5c([n+](cc4)C)cccc5)cccc2
OpenEye OEToolkits 2.0.7C[n+]1ccc(c2c1cccc2)C=NNC(=O)c3cccc(n3)C(=O)NN=Cc4cc[n+](c5c4cccc5)C
CACTVS 3.385C[n+]1ccc(\C=N\NC(=O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccccc34)c5ccccc15
CACTVS 3.385C[n+]1ccc(C=NNC(=O)c2cccc(n2)C(=O)NN=Cc3cc[n+](C)c4ccccc34)c5ccccc15
Name:4,4'-{pyridine-2,6-diylbis[carbonyl-(1E)-hydrazin-2-yl-1-ylidene-(E)-methanylylidene]}bis(1-methylquinolin-1-ium)
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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