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BioLiP

PDB CCD ID: Q9B
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O
InChI: InChI=1S/C18H19N5O/c24-18-14-6-4-5-13(11-14)15-12-21-23-10-7-16(22-17(15)23)19-8-2-1-3-9-20-18/h4-7,10-12H,1-3,8-9H2,(H,19,22)(H,20,24)
InChIKey: FZYFWWFZJSULHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3
Name:8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),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).
  • 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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