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BioLiP

PDB CCD ID: RCK
Number of entries in BioLiP: 2
Chemical formula: C25 H27 F N6 O S
InChI: InChI=1S/C25H27FN6OS/c26-22-9-5-4-8-20(22)16-27-23-21-17-28-32(11-10-19-6-2-1-3-7-19)24(21)30-25(29-23)34-18-31-12-14-33-15-13-31/h1-9,17H,10-16,18H2,(H,27,29,30)
InChIKey: VXDFUYOZJBQCMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCn2c3c(cn2)c(nc(n3)SCN4CCOCC4)NCc5ccccc5F
Name:~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
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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