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BioLiP

PDB CCD ID: U4F
Number of entries in BioLiP: 2
Chemical formula: C23 H20 N2 O3
InChI: InChI=1S/C23H20N2O3/c26-22-16-5-2-1-4-15(16)18-14-20(24-19-7-3-6-17(22)21(18)19)25-10-8-23(9-11-25)27-12-13-28-23/h1-7,14H,8-13H2
InChIKey: WRRCVQZTYRSVQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6(CC5)OCCO6
CACTVS 3.385O=C1c2ccccc2c3cc(nc4cccc1c34)N5CCC6(CC5)OCCO6
Name:15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
ZINC: ZINC000020623001
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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