SEQ2FUN

BioLiP

PDB CCD ID: M08
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N O6
InChI: InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey: YLTDNVVQKRHCJP-RKQHYHRCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.341OC[CH]1O[C]2(CC(=NO2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@]2(CC(=NO2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Name:(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol;
(1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
ChEMBL: CHEMBL594972
DrugBank: DB08151
ZINC: ZINC000038965474
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).