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BioLiP

PDB CCD ID: VY0
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N7 O
InChI: InChI=1S/C17H19N7O/c25-16-13-10-14(24-23-13)21-15-11-6-2-3-7-12(11)20-17(22-15)19-9-5-1-4-8-18-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,25)(H3,19,20,21,22,23,24)
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[nH]4)N3
Name:macrocyclic inhibitor
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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