data_MJO
# 
_chem_comp.id                                    MJO 
_chem_comp.name                                  "N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-27 
_chem_comp.pdbx_modified_date                    2023-09-23 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        343.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MJO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8AIY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MJO C6  C1  C 0 1 N N N -39.087 -16.047 -5.186 -4.769 -2.422 1.743  C6  MJO 1  
MJO C5  C2  C 0 1 N N S -37.814 -16.750 -4.777 -4.284 -1.651 0.514  C5  MJO 2  
MJO C4  C3  C 0 1 N N S -36.896 -17.092 -5.963 -5.350 -0.634 0.096  C4  MJO 3  
MJO C3  C4  C 0 1 N N R -35.577 -17.690 -5.516 -4.832 0.175  -1.097 C3  MJO 4  
MJO C2  C5  C 0 1 N N S -34.965 -16.766 -4.496 -3.510 0.845  -0.711 C2  MJO 5  
MJO C1  C6  C 0 1 N N S -35.944 -16.565 -3.336 -2.515 -0.229 -0.261 C1  MJO 6  
MJO O5  O1  O 0 1 N N N -37.103 -15.928 -3.847 -3.071 -0.964 0.831  O5  MJO 7  
MJO O2  O2  O 0 1 N N N -33.718 -17.339 -4.149 -2.981 1.543  -1.839 O2  MJO 8  
MJO O3  O3  O 0 1 N N N -34.659 -17.834 -6.642 -5.790 1.175  -1.449 O3  MJO 9  
MJO O4  O4  O 0 1 N N N -36.560 -15.941 -6.779 -5.624 0.247  1.187  O4  MJO 10 
MJO N1  N1  N 0 1 N N N -35.407 -15.751 -2.314 -1.267 0.409  0.165  N1  MJO 11 
MJO C7  C7  C 0 1 N N N -34.908 -16.239 -1.172 -0.083 -0.148 -0.153 C7  MJO 12 
MJO O6  O5  O 0 1 N N N -34.687 -17.453 -1.023 -0.049 -1.181 -0.794 O6  MJO 13 
MJO C8  C8  C 0 1 Y N N -34.600 -15.283 -0.079 1.177  0.496  0.277  C8  MJO 14 
MJO C9  C9  C 0 1 Y N N -33.365 -15.294 0.550  1.141  1.679  1.017  C9  MJO 15 
MJO C10 C10 C 0 1 Y N N -33.100 -14.455 1.605  2.317  2.281  1.418  C10 MJO 16 
MJO C11 C11 C 0 1 Y N N -34.108 -13.632 2.091  3.535  1.717  1.091  C11 MJO 17 
MJO C12 C12 C 0 1 Y N N -35.345 -13.592 1.463  3.584  0.536  0.352  C12 MJO 18 
MJO C14 C13 C 0 1 Y N N -36.457 -12.746 1.986  4.894  -0.067 0.001  C14 MJO 19 
MJO C15 C14 C 0 1 Y N N -36.216 -11.553 2.648  6.077  0.545  0.409  C15 MJO 20 
MJO C16 C15 C 0 1 Y N N -37.256 -10.824 3.217  7.293  -0.020 0.080  C16 MJO 21 
MJO C17 C16 C 0 1 Y N N -38.536 -11.268 3.068  7.337  -1.193 -0.652 C17 MJO 22 
MJO C18 C17 C 0 1 Y N N -38.801 -12.483 2.466  6.166  -1.805 -1.060 C18 MJO 23 
MJO C20 C18 C 0 1 Y N N -37.750 -13.212 1.928  4.945  -1.251 -0.732 C20 MJO 24 
MJO C13 C19 C 0 1 Y N N -35.578 -14.421 0.391  2.403  -0.080 -0.051 C13 MJO 25 
MJO H1  H1  H 0 1 N N N -39.692 -15.834 -4.292 -4.949 -1.725 2.562  H1  MJO 26 
MJO H2  H2  H 0 1 N N N -38.838 -15.103 -5.693 -5.694 -2.946 1.502  H2  MJO 27 
MJO H3  H3  H 0 1 N N N -39.658 -16.692 -5.870 -4.010 -3.145 2.042  H3  MJO 28 
MJO H4  H4  H 0 1 N N N -38.090 -17.694 -4.285 -4.104 -2.347 -0.305 H4  MJO 29 
MJO H5  H5  H 0 1 N N N -37.414 -17.834 -6.588 -6.262 -1.159 -0.188 H5  MJO 30 
MJO H6  H6  H 0 1 N N N -35.762 -18.671 -5.054 -4.670 -0.490 -1.946 H6  MJO 31 
MJO H7  H7  H 0 1 N N N -34.799 -15.789 -4.973 -3.682 1.547  0.104  H7  MJO 32 
MJO H8  H8  H 0 1 N N N -36.208 -17.553 -2.930 -2.312 -0.906 -1.090 H8  MJO 33 
MJO H9  H9  H 0 1 N N N -33.286 -16.792 -3.503 -2.142 1.992  -1.666 H9  MJO 34 
MJO H10 H10 H 0 1 N N N -33.841 -18.210 -6.338 -5.527 1.726  -2.198 H10 MJO 35 
MJO H11 H11 H 0 1 N N N -37.358 -15.527 -7.087 -5.957 -0.199 1.978  H11 MJO 36 
MJO H12 H12 H 0 1 N N N -35.399 -14.760 -2.451 -1.294 1.234  0.676  H12 MJO 37 
MJO H13 H13 H 0 1 N N N -32.599 -15.973 0.205  0.192  2.124  1.276  H13 MJO 38 
MJO H14 H14 H 0 1 N N N -32.117 -14.435 2.052  2.284  3.196  1.990  H14 MJO 39 
MJO H15 H15 H 0 1 N N N -33.928 -13.020 2.962  4.451  2.193  1.408  H15 MJO 40 
MJO H16 H16 H 0 1 N N N -35.204 -11.183 2.724  6.043  1.461  0.981  H16 MJO 41 
MJO H17 H17 H 0 1 N N N -37.052 -9.919  3.769  8.210  0.454  0.396  H17 MJO 42 
MJO H18 H18 H 0 1 N N N -39.355 -10.661 3.426  8.290  -1.632 -0.908 H18 MJO 43 
MJO H19 H19 H 0 1 N N N -39.812 -12.860 2.415  6.206  -2.720 -1.632 H19 MJO 44 
MJO H20 H20 H 0 1 N N N -37.951 -14.162 1.455  4.030  -1.732 -1.047 H20 MJO 45 
MJO H21 H21 H 0 1 N N N -36.543 -14.400 -0.094 2.437  -0.998 -0.619 H21 MJO 46 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MJO O4  C4  SING N N 1  
MJO O3  C3  SING N N 2  
MJO C4  C3  SING N N 3  
MJO C4  C5  SING N N 4  
MJO C3  C2  SING N N 5  
MJO C6  C5  SING N N 6  
MJO C5  O5  SING N N 7  
MJO C2  O2  SING N N 8  
MJO C2  C1  SING N N 9  
MJO O5  C1  SING N N 10 
MJO C1  N1  SING N N 11 
MJO N1  C7  SING N N 12 
MJO C7  O6  DOUB N N 13 
MJO C7  C8  SING N N 14 
MJO C8  C13 DOUB Y N 15 
MJO C8  C9  SING Y N 16 
MJO C13 C12 SING Y N 17 
MJO C9  C10 DOUB Y N 18 
MJO C12 C14 SING N N 19 
MJO C12 C11 DOUB Y N 20 
MJO C10 C11 SING Y N 21 
MJO C20 C14 DOUB Y N 22 
MJO C20 C18 SING Y N 23 
MJO C14 C15 SING Y N 24 
MJO C18 C17 DOUB Y N 25 
MJO C15 C16 DOUB Y N 26 
MJO C17 C16 SING Y N 27 
MJO C6  H1  SING N N 28 
MJO C6  H2  SING N N 29 
MJO C6  H3  SING N N 30 
MJO C5  H4  SING N N 31 
MJO C4  H5  SING N N 32 
MJO C3  H6  SING N N 33 
MJO C2  H7  SING N N 34 
MJO C1  H8  SING N N 35 
MJO O2  H9  SING N N 36 
MJO O3  H10 SING N N 37 
MJO O4  H11 SING N N 38 
MJO N1  H12 SING N N 39 
MJO C9  H13 SING N N 40 
MJO C10 H14 SING N N 41 
MJO C11 H15 SING N N 42 
MJO C15 H16 SING N N 43 
MJO C16 H17 SING N N 44 
MJO C17 H18 SING N N 45 
MJO C18 H19 SING N N 46 
MJO C20 H20 SING N N 47 
MJO C13 H21 SING N N 48 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MJO InChI            InChI                1.06  "InChI=1S/C19H21NO5/c1-11-15(21)16(22)17(23)19(25-11)20-18(24)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,15-17,19,21-23H,1H3,(H,20,24)/t11-,15+,16+,17-,19-/m0/s1" 
MJO InChIKey         InChI                1.06  KFRIUGARMXQWFO-QFFBLRJASA-N                                                                                                                                     
MJO SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@H](NC(=O)c2cccc(c2)c3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                             
MJO SMILES           CACTVS               3.385 "C[CH]1O[CH](NC(=O)c2cccc(c2)c3ccccc3)[CH](O)[CH](O)[CH]1O"                                                                                                     
MJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O)c2cccc(c2)c3ccccc3)O)O)O"                                                                                             
MJO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)NC(=O)c2cccc(c2)c3ccccc3)O)O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           MJO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      MJO 
_pdbx_chem_comp_synonyms.name         "~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MJO "Create component"  2022-07-27 PDBE 
MJO "Initial release"   2022-11-02 RCSB 
MJO "Modify descriptor" 2023-09-23 RCSB 
# 
