SEQ2FUN

BioLiP

PDB CCD ID: YH9
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N7 O11 S2
InChI: InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9-/m0/s1
InChIKey: OKSSKVHGKYJNLL-XXKOCQOQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)NC(=O)OCC1N=C(N)N2CC(OS(=O)(=O)O)C(O)(O)C32NC(N)=NC13
CACTVS 3.385NC1=N[CH]2[CH](COC(=O)N[S](O)(=O)=O)N=C(N)N3C[CH](O[S](O)(=O)=O)C(O)(O)[C]23N1
OpenEye OEToolkits 2.0.7C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O
OpenEye OEToolkits 2.0.7C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O
CACTVS 3.385NC1=N[C@H]2[C@H](COC(=O)N[S](O)(=O)=O)N=C(N)N3C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@]23N1
Name:({[(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid
ZINC: ZINC000031351593
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).