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BioLiP

PDB CCD ID: A1AE3
Number of entries in BioLiP: 1
Chemical formula: C27 H27 N5 O5
InChI: InChI=1S/C27H27N5O5/c1-34-23-7-18(3-5-22(23)37-12-19-4-6-24(35-2)28-9-19)11-31-17-30-21-8-20(10-29-25(21)31)26(33)32-13-27(14-32)15-36-16-27/h3-10,17H,11-16H2,1-2H3
InChIKey: GGMUAMIMZXIUOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c4)C(=O)N5CC6(C5)COC6
CACTVS 3.385COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1
ACDLabs 12.01O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OCc4ccc(OC)nc4)c(OC)c3)c2nc1
Name:[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
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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