SEQ2FUN

BioLiP

PDB CCD ID: A1BGE
Number of entries in BioLiP: 2
Chemical formula: C20 H31 N9 O6 S2
InChI: InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
InChIKey: XESGTLMEDWYNFU-SQGSUPJISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NCCCCCC4C5C(CS4)NC(=O)N5)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NCCCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
ACDLabs 14.52O=C1NC2C(CCCCCNS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)SCC2N1
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
Name:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
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).