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BioLiP

PDB CCD ID: 8XK
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N7 O2
InChI: InChI=1S/C19H23N7O2/c1-24-15-6-9-26(10-11-28-3)18(27)13(15)12-16(24)14-4-7-20-19(22-14)23-17-5-8-21-25(17)2/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,22,23)
InChIKey: YREPJIXZZKOVIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCN1CCc2n(C)c(cc2C1=O)c3ccnc(Nc4ccnn4C)n3
OpenEye OEToolkits 2.0.6Cn1c(ccn1)Nc2nccc(n2)c3cc4c(n3C)CCN(C4=O)CCOC
Name:5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL4061051
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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