SEQ2FUN

BioLiP

PDB CCD ID: A1BGF
Number of entries in BioLiP: 2
Chemical formula: C22 H30 N10 O4 S
InChI: InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
InChIKey: PNZFOGQAKKAJAB-ZOFBHSOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CCCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)nn4)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CCCCC[CH]5SC[CH]6NC(=O)N[CH]56)nn4)[CH](O)[CH]3O
OpenEye OEToolkits 3.1.0.0c1c(nnn1CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCCC5C6C(CS5)NC(=O)N6
ACDLabs 14.52O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
Name:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
ChEMBL: CHEMBL5279277
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).