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BioLiP

PDB CCD ID: L1B
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N5 O
InChI: InChI=1S/C19H23N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h4,6-9,12H,3,5,10-11H2,1-2H3,(H3,20,21,23)/p+1
InChIKey: AKHGQFJJDOXYFM-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3ccc[n+](CCCOC)c3c2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3ccc[n+](c3c2)CCCOC
ACDLabs 10.04n1c(c(c(nc1N)N)c3cc2[n+](cccc2cc3)CCCOC)CC
Name:7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM
ZINC: ZINC000024800772
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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