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BioLiP

PDB CCD ID: RWE
Number of entries in BioLiP: 4
Chemical formula: C23 H28 N6 O
InChI: InChI=1S/C23H28N6O/c1-4-19(13-30)26-23-27-21(20-22(28-23)29(14-25-20)15(2)3)24-12-16-9-10-17-7-5-6-8-18(17)11-16/h5-11,14-15,19,30H,4,12-13H2,1-3H3,(H2,24,26,27,28)/t19-/m1/s1
InChIKey: WKFFSBIHJSFZMR-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1
Name:(2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-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)(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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