SEQ2FUN

BioLiP

PDB CCD ID: GHA
Number of entries in BioLiP: 1
Chemical formula: C9 H18 N O9 S
InChI: InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6-,7-,8?,9-/m1/s1
InChIKey: YWOSRVQDYDWMAB-JBXPSPKUSA-K
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]S([O-])([O-])OC(C(O)CN1C(C(O)C(O)C1)CO)CO
OpenEye OEToolkits 1.5.0C1C([C@@H]([C@H]([N@@]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
CACTVS 3.341OC[C@H](O[S]([O-])([O-])[O-])[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 1.5.0C1C(C(C(N1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
CACTVS 3.341OC[CH](O[S]([O-])([O-])[O-])[CH](O)CN1C[CH](O)[CH](O)[CH]1CO
Name:1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)-1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT;
GHAVAMIOL
DrugBank: DB02492
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).