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BioLiP

PDB CCD ID: 47W
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N3 O2
InChI: InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2
InChIKey: SSBLXEABMBMHKV-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3
CACTVS 3.385COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4
ACDLabs 12.01O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C
Name:1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
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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