SEQ2FUN

BioLiP

PDB CCD ID: RV6
Number of entries in BioLiP: 6
Chemical formula: C23 H27 N7 O
InChI: InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
InChIKey: CWYPIRLIVVXCBY-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccccn4
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccccn4
CACTVS 3.385CC[CH](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
Name:(2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol
ChEMBL: CHEMBL518813
ZINC: ZINC000040393343
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).