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BioLiP

PDB CCD ID: Q98
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N5 O2
InChI: InChI=1S/C17H17N5O2/c23-17-13-3-1-2-12(10-13)14-11-20-22-7-4-15(21-16(14)22)18-5-8-24-9-6-19-17/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,23)
InChIKey: SOQJGMPMKVQEAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3
Name:11-oxa-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)(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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