SEQ2FUN

BioLiP

PDB CCD ID: FBN
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N10 O8
InChI: InChI=1S/C20H20N10O8/c21-17-13-18(24-6-23-17)29(7-25-13)20-16(34)15(33)12(38-20)5-28-4-8(26-27-28)3-22-19(35)10-1-9(30(36)37)2-11(31)14(10)32/h1-2,4,6-7,12,15-16,20,31-34H,3,5H2,(H,22,35)(H2,21,23,24)/t12-,15-,16-,20-/m1/s1
InChIKey: KWTYQIOJSHGBKG-VXHCAWKWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[CH](O)[CH]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[C@@H](O)[C@H]3O
ACDLabs 11.02[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NCc2nnn(c2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.0c1c(cc(c(c1C(=O)NCc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-]
OpenEye OEToolkits 1.7.0c1c(cc(c(c1C(=O)NCc2cn(nn2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-]
Name:5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine;
N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihy droxy-5-nitrobenzamide
ZINC: ZINC000058660716
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).