SEQ2FUN

BioLiP

PDB CCD ID: V2Y
Number of entries in BioLiP: 1
Chemical formula: C32 H34 N12 O9
InChI: InChI=1S/C32H34N12O9/c33-18(45)8-14-4-1-2-5-15(14)30(50)36-9-16-22(46)25(49)32(52-16)44-19(42-21-27(35)38-12-40-29(21)44)6-3-7-51-10-17-23(47)24(48)31(53-17)43-13-41-20-26(34)37-11-39-28(20)43/h1-2,4-5,11-13,16-17,22-25,31-32,46-49H,7-10H2,(H2,33,45)(H,36,50)(H2,34,37,39)(H2,35,38,40)/t16-,17-,22-,23-,24-,25-,31-,32-/m1/s1
InChIKey: IDURCHWLBBOOLD-SXRMHTKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)Cc1ccccc1C(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c(nc4c(N)ncnc34)C#CCOC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)N)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c(nc4c3ncnc4N)C#CCOC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O
CACTVS 3.385NC(=O)Cc1ccccc1C(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3c(nc4c(N)ncnc34)C#CCOC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)N)C(=O)NCC2C(C(C(O2)n3c(nc4c3ncnc4N)C#CCOCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O
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]-2-(2-azanyl-2-oxidanylidene-ethyl)benzamide
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).