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BioLiP

PDB CCD ID: YX0
Number of entries in BioLiP: 3
Chemical formula: C12 H19 N O7
InChI: InChI=1S/C12H19NO7/c1-5(14)8-3-7(20-13-8)4-18-12-11(17)10(16)9(15)6(2)19-12/h3,6,9-17H,4H2,1-2H3/b8-5+/t6-,9+,10+,11-,12+/m0/s1
InChIKey: DQRDRRBASDQFKR-AWJQDWPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H]1O[C@@H](OCC2=C\C(NO2)=C(C)/O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OCC2=CC(=C(C)O)NO2)O)O)O
ACDLabs 10.04O(CC=1ONC(=C(\O)C)\C=1)C2OC(C(O)C(O)C2O)C
CACTVS 3.341C[CH]1O[CH](OCC2=CC(NO2)=C(C)O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCC2=C/C(=C(/C)\O)/NO2)O)O)O
Name:[(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside;
[(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside;
[(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucoside;
[(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl L-fucoside;
[(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl fucoside
ZINC: ZINC000058649594
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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