SEQ2FUN

BioLiP

PDB CCD ID: M09
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2 O8
InChI: InChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey: FYUHHVCQKVTVLN-GMDXDWKASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO)C3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)ON2)[N+](=O)[O-]
CACTVS 3.341OC[CH]1O[C]2(C[CH](NO2)c3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Name:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
(1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
ZINC: ZINC000038965472
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).