SEQ2FUN

BioLiP

PDB CCD ID: UOL
Number of entries in BioLiP: 1
Chemical formula: C27 H35 N13 O7
InChI: InChI=1S/C27H35N13O7/c1-3-30-27(45)31-7-12-17(41)20(44)26(46-12)40-14(37-16-22(29)33-10-35-24(16)40)5-4-6-38(2)8-13-18(42)19(43)25(47-13)39-11-36-15-21(28)32-9-34-23(15)39/h9-13,17-20,25-26,41-44H,3,6-8H2,1-2H3,(H2,28,32,34)(H2,29,33,35)(H2,30,31,45)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1
InChIKey: SKRVTLNQCVUAMA-DQSURDJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(C)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
OpenEye OEToolkits 2.0.7CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(C)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
CACTVS 3.385CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
CACTVS 3.385CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
Name:1-[[(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]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
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).