SEQ2FUN

BioLiP

PDB CCD ID: UXO
Number of entries in BioLiP: 1
Chemical formula: C28 H33 N11 O7
InChI: InChI=1S/C28H33N11O7/c1-2-3-4-7-37(9-14-19(41)21(43)27(45-14)38-13-35-17-23(29)31-11-33-25(17)38)8-5-6-16-36-18-24(30)32-12-34-26(18)39(16)28-22(44)20(42)15(10-40)46-28/h1,11-15,19-22,27-28,40-44H,3-4,7-10H2,(H2,29,31,33)(H2,30,32,34)/t14-,15+,19+,20+,21+,22+,27-,28-/m0/s1
InChIKey: SDRDODQWXHJJNH-JMPZFLAQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCC#C)CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7C#CCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
OpenEye OEToolkits 2.0.7C#CCCCN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCC#C)CC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynyl-amino]methyl]oxolane-3,4-diol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).