SEQ2FUN

BioLiP

PDB CCD ID: YGQ
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N7 O8 S
InChI: InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9-/m0/s1
InChIKey: ARSXTTJGWGCRRR-XXKOCQOQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O
CACTVS 3.385NC(=O)OC[C@@H]1N=C(N)N2C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@@]23NC(=N[C@@H]13)N
CACTVS 3.385NC(=O)OC[CH]1N=C(N)N2C[CH](O[S](O)(=O)=O)C(O)(O)[C]23NC(=N[CH]13)N
OpenEye OEToolkits 2.0.7C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O
ACDLabs 12.01NC(=O)OCC1N=C(N)N2CC(OS(=O)(=O)O)C(O)(O)C32NC(N)=NC13
Name:Gonyautoxin II
DrugBank: DB19186
ZINC: ZINC000014508322
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).