SEQ2FUN

BioLiP

PDB CCD ID: A1IY0
Number of entries in BioLiP: 1
Chemical formula: C20 H33 N7 O13 P2 S
InChI: InChI=1S/C20H33N7O13P2S/c1-3-4-26-20(22-2)39-15-13(29)10(38-19(15)43-20)6-36-42(33,34)40-41(31,32)35-5-9-12(28)14(30)18(37-9)27-8-25-11-16(21)23-7-24-17(11)27/h7-10,12-15,18-19,22,26,28-30H,3-6H2,1-2H3,(H,31,32)(H,33,34)(H2,21,23,24)/t9-,10-,12-,13-,14-,15-,18-,19-,20-/m1/s1
InChIKey: RTLOVKKJOOOFSD-SUAKPWHCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN[C@]1(NC)O[C@@H]2[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O[C@@H]2S1
CACTVS 3.385CCCN[C]1(NC)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O[CH]2S1
OpenEye OEToolkits 2.0.7CCCNC1(OC2C(C(OC2S1)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)NC
OpenEye OEToolkits 2.0.7CCCN[C@@]1(O[C@@H]2[C@@H]([C@H](O[C@@H]2S1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)NC
Name:[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2-(methylamino)-6-oxidanyl-2-(propylamino)-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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).