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BioLiP

PDB CCD ID: B6I
Number of entries in BioLiP: 4
Chemical formula: C21 H28 N8 O
InChI: InChI=1S/C21H28N8O/c1-21(7-8-21)26-18-17-16(6-11-28(3)19(17)30)24-20(25-18)23-14-12-22-29(13-14)15-4-9-27(2)10-5-15/h6,11-13,15H,4-5,7-10H2,1-3H3,(H2,23,24,25,26)
InChIKey: AIAGZIFHIUIDFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)C
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2
Name:6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
ChEMBL: CHEMBL5174529
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)(download the PDF file).
  • 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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