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BioLiP

PDB CCD ID: RLC
Number of entries in BioLiP: 6
Chemical formula: C24 H28 F N7 O
InChI: InChI=1S/C24H28FN7O/c1-4-17(13-33)29-24-30-22(21-23(31-24)32(14-28-21)15(2)3)27-12-16-8-9-18(19(25)11-16)20-7-5-6-10-26-20/h5-11,14-15,17,33H,4,12-13H2,1-3H3,(H2,27,29,30,31)/t17-/m1/s1
InChIKey: DZJLJYVQLLFULK-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
Name:(2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
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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