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BioLiP

PDB CCD ID: HBP
Number of entries in BioLiP: 7
Chemical formula: C19 H26 N4 O2
InChI: InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2
InChIKey: NJSMUQMHXZRXQC-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
ACDLabs 10.04O\N=C\c1[n+](cccc1)CCCCCCC[n+]2ccccc2\C=N\O
OpenEye OEToolkits 1.5.0c1cc[n+](c(c1)C=NO)CCCCCCC[n+]2ccccc2C=NO
CACTVS 3.341ON=Cc1cccc[n+]1CCCCCCC[n+]2ccccc2C=NO
OpenEye OEToolkits 1.5.0c1cc[n+](c(c1)\C=N\O)CCCCCCC[n+]2ccccc2\C=N\O
CACTVS 3.341O\N=C\c1cccc[n+]1CCCCCCC[n+]2ccccc2\C=N\O
Name:1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
ChEMBL: CHEMBL1187858
ZINC: ZINC000016052240
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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