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BioLiP

PDB CCD ID: B4U
Number of entries in BioLiP: 2
Chemical formula: C23 H31 F N8 O
InChI: InChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1
InChIKey: AQXBTRKLRVCCRH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F
OpenEye OEToolkits 2.0.7C[C@@H](CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F
CACTVS 3.385C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O
CACTVS 3.385C[C@H](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O
Name:6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
ChEMBL: CHEMBL5190750
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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