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BioLiP

PDB CCD ID: Q8Q
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O
InChI: InChI=1S/C18H20N6O/c1-23-9-6-19-16-5-8-24-17(22-16)15(12-21-24)13-3-2-4-14(11-13)18(25)20-7-10-23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,22)(H,20,25)
InChIKey: NSFUDDOTXLELNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)NCC1
CACTVS 3.385CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1
Name:11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
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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