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BioLiP

PDB CCD ID: HLO
Number of entries in BioLiP: 7
Chemical formula: C15 H17 N5 O4
InChI: InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
InChIKey: SODKCPHRJDOHMI-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O)\C=N\O
OpenEye OEToolkits 1.5.0c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO
CACTVS 3.341NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2C=NO)cc1
CACTVS 3.341NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
ACDLabs 10.04O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O
Name:1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
ChEMBL: CHEMBL1233344
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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