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BioLiP

PDB CCD ID: RWN
Number of entries in BioLiP: 6
Chemical formula: C22 H32 N6 O
InChI: InChI=1S/C22H32N6O/c1-5-18(13-29)25-22-26-20(19-21(27-22)28(14-24-19)15(2)3)23-11-7-10-17-9-6-8-16(4)12-17/h6,8-9,12,14-15,18,29H,5,7,10-11,13H2,1-4H3,(H2,23,25,26,27)/t18-/m1/s1
InChIKey: IAQVCGQJJMTIMM-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cccc(c3)C
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cccc(c3)C
CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1
CACTVS 3.385CC[CH](CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1
Name:(2~{R})-2-[[6-[3-(3-methylphenyl)propylamino]-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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