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BioLiP

PDB CCD ID: T8Q
Number of entries in BioLiP: 3
Chemical formula: C23 H36 N6 O6
InChI: InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
InChIKey: NYCVBKCHESHFLR-QTQZEZTPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
CACTVS 3.385CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)CC1
CACTVS 3.385CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC1
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
ACDLabs 12.01CC(C)(C)OC(=O)N1CCC(CC1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
Name:N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
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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