SEQ2FUN

BioLiP

PDB CCD ID: UTR
Number of entries in BioLiP: 1
Chemical formula: C31 H31 N11 O10
InChI: InChI=1S/C31H31N11O10/c32-24-18-26(37-10-35-24)41(12-39-18)29-22(45)21(44)16(52-29)9-50-7-3-6-17-40-19-25(33)36-11-38-27(19)42(17)30-23(46)20(43)15(51-30)8-34-28(47)13-4-1-2-5-14(13)31(48)49/h1-2,4-5,10-12,15-16,20-23,29-30,43-46H,7-9H2,(H,34,47)(H,48,49)(H2,32,35,37)(H2,33,36,38)/t15-,16-,20-,21-,22-,23-,29-,30-/m1/s1
InChIKey: NRNHLMJONNXRGX-OJLPNRDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CNC(=O)c7ccccc7C(O)=O)[CH](O)[CH]6O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CNC(=O)c7ccccc7C(O)=O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCC2C(C(C(O2)n3c(nc4c3ncnc4N)C#CCOCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)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)C(=O)O
Name:2-[[(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]methylcarbamoyl]benzoic acid
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).