SEQ2FUN

BioLiP

PDB CCD ID: S13
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N O6
InChI: InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKey: HRCKGDOSPBFICB-MZHQWRCYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2
CACTVS 3.341Cc1ccc(cc1)[C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O)O)O)ON2
CACTVS 3.341Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH](CO)[CH](O)[CH](O)[CH]3O
ACDLabs 10.04O1C(C(O)C(O)C(O)C13ONC(c2ccc(cc2)C)C3)CO
Name:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
(1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
DrugBank: DB08503
ZINC: ZINC000038965475
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).