SEQ2FUN

BioLiP

PDB CCD ID: GL4
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O6 S
InChI: InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1O[C]2(NC(=S)NC2=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C2NC(=S)NC21OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=S)N2)O)O)O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C2(O1)C(=O)NC(=S)N2)O)O)O)O
Name:(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one;
8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DECAN-4-ONE
ChEMBL: CHEMBL489798
DrugBank: DB02964
ZINC: ZINC000003931735
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).