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BioLiP

PDB CCD ID: 8XN
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N7 O2
InChI: InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m0/s1
InChIKey: PNXHDOWDWLRBSB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2cc3c([nH]2)C[C@@H](N(C3=O)CCOC)C)Nc4ccnn4C
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2cc3c([nH]2)CC(N(C3=O)CCOC)C)Nc4ccnn4C
CACTVS 3.385COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
CACTVS 3.385COCCN1[C@@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C
Name:(6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL4087393
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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