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BioLiP

PDB CCD ID: RUW
Number of entries in BioLiP: 5
Chemical formula: C20 H36 N6 O
InChI: InChI=1S/C20H36N6O/c1-5-7-8-9-10-11-12-21-18-17-19(26(14-22-17)15(3)4)25-20(24-18)23-16(6-2)13-27/h14-16,27H,5-13H2,1-4H3,(H2,21,23,24,25)/t16-/m1/s1
InChIKey: PBCJJKFPGZLSLZ-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCNc1nc(N[CH](CC)CO)nc2n(cnc12)C(C)C
CACTVS 3.385CCCCCCCCNc1nc(N[C@H](CC)CO)nc2n(cnc12)C(C)C
OpenEye OEToolkits 3.1.0.0CCCCCCCCNc1c2c(nc(n1)N[C@H](CC)CO)n(cn2)C(C)C
OpenEye OEToolkits 3.1.0.0CCCCCCCCNc1c2c(nc(n1)NC(CC)CO)n(cn2)C(C)C
Name:(2~{R})-2-[[6-(octylamino)-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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