SEQ2FUN

BioLiP

PDB CCD ID: RSU
Number of entries in BioLiP: 6
Chemical formula: C21 H30 N6 O
InChI: InChI=1S/C21H30N6O/c1-4-17(13-28)24-21-25-19(18-20(26-21)27(14-23-18)15(2)3)22-12-8-11-16-9-6-5-7-10-16/h5-7,9-10,14-15,17,28H,4,8,11-13H2,1-3H3,(H2,22,24,25,26)/t17-/m1/s1
InChIKey: HXKIFNLNVMCGAG-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3ccccc3
CACTVS 3.385CC[CH](CO)Nc1nc(NCCCc2ccccc2)c3ncn(C(C)C)c3n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3ccccc3
Name:(2~{R})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
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).