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BioLiP

PDB CCD ID: Q9N
Number of entries in BioLiP: 1
Chemical formula: C27 H34 N12 O8
InChI: InChI=1S/C27H34N12O8/c28-5-1-4-15(40)31-7-12-18(41)21(44)27(46-12)39-14(37-17-23(30)33-10-35-25(17)39)3-2-6-45-8-13-19(42)20(43)26(47-13)38-11-36-16-22(29)32-9-34-24(16)38/h9-13,18-21,26-27,41-44H,1,4-8,28H2,(H,31,40)(H2,29,32,34)(H2,30,33,35)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
InChIKey: FSTDOBBDPHECFF-GMIOVBLFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O)O)N
CACTVS 3.385NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
CACTVS 3.385NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
Name:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
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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