SEQ2FUN

BioLiP

PDB CCD ID: M07
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N O7
InChI: InChI=1S/C15H19NO7/c1-21-9-4-2-8(3-5-9)10-6-15(23-16-10)14(20)13(19)12(18)11(7-17)22-15/h2-5,11-14,17-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKey: SCPKUJWXPVROSY-UXXRCYHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.341COc1ccc(cc1)C2=NO[C]3(C2)O[CH](CO)[CH](O)[CH](O)[CH]3O
CACTVS 3.341COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
ACDLabs 10.04N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O
Name:(5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL;
(1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]
ChEMBL: CHEMBL593092
ZINC: ZINC000038965471
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).