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BioLiP

PDB CCD ID: ND2
Number of entries in BioLiP: 4
Chemical formula: C24 H29 N9 O
InChI: InChI=1S/C24H29N9O/c1-24(8-9-24)34-22-21-20(5-4-19(28-21)16-12-25-32(3)14-16)29-23(30-22)27-17-13-26-33(15-17)18-6-10-31(2)11-7-18/h4-5,12-15,18H,6-11H2,1-3H3,(H,27,29,30)
InChIKey: WGMWEVJCHUDPID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)c6cnn(C)c6)cn2
OpenEye OEToolkits 2.0.7CC1(CC1)Oc2c3c(ccc(n3)c4cnn(c4)C)nc(n2)Nc5cnn(c5)C6CCN(CC6)C
Name:4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine
ChEMBL: CHEMBL5266181
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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