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BioLiP

PDB CCD ID: X9T
Number of entries in BioLiP: 4
Chemical formula: C22 H20 Cl N5 O3
InChI: InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29)
InChIKey: MLPMJBILCUWBJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C
OpenEye OEToolkits 2.0.7Cc1c(cnc(c1Cl)Oc2cccc3c2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O
CACTVS 3.385Cc1ncc2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl)c3C)c2n1
Name:(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-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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