SEQ2FUN

BioLiP

PDB CCD ID: UUO
Number of entries in BioLiP: 1
Chemical formula: C32 H41 N13 O7
InChI: InChI=1S/C32H41N13O7/c1-2-3-4-10-43(13-18-24(48)25(49)31(52-18)44-16-41-21-27(34)37-14-39-29(21)44)11-6-7-19-42-22-28(35)38-15-40-30(22)45(19)32-26(50)23(47)17(51-32)12-36-20(46)8-5-9-33/h1,14-18,23-26,31-32,47-50H,3-5,8-13,33H2,(H,36,46)(H2,34,37,39)(H2,35,38,40)/t17-,18+,23-,24-,25-,26-,31+,32+/m1/s1
InChIKey: VMWKFAZDSDSDGH-ZHQRKLEFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7C#CCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CNC(=O)CCCN)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)CNC(=O)CCCN)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[C@H]4O[C@H]([C@H](O)[C@@H]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]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
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).