SEQ2FUN

BioLiP

PDB CCD ID: S06
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N O6
InChI: InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
InChIKey: ZCJBDRSKHARECB-PYTCMNEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.341OC[CH]1O[C]2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04O1C(C(O)C(O)C(O)C14ONC(c3cc2ccccc2cc3)C4)CO
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)ON3
Name:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
(1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
DrugBank: DB08500
ZINC: ZINC000038965477
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).