data_MBE # _chem_comp.id MBE _chem_comp.name "4-nitrophenyl beta-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H15 N O8" _chem_comp.mon_nstd_parent_comp_id BMA _chem_comp.pdbx_synonyms ;4-Nitrophenyl-beta-D-mannopyranoside; 4-nitrophenyl beta-D-mannoside; 4-nitrophenyl D-mannoside; 4-nitrophenyl mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-07 _chem_comp.pdbx_modified_date 2020-07-17 _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 301.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBE _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 5GGK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 MBE 4-Nitrophenyl-beta-D-mannopyranoside PDB ? 2 MBE "4-nitrophenyl beta-D-mannoside" PDB ? 3 MBE "4-nitrophenyl D-mannoside" PDB ? 4 MBE "4-nitrophenyl mannoside" PDB ? # # 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 MBE C1 C1 C 0 1 N N S -26.767 -18.306 -11.049 1.114 0.824 -0.353 C1 MBE 1 MBE C2 C2 C 0 1 N N S -27.971 -18.593 -10.161 2.434 1.594 -0.272 C2 MBE 2 MBE C3 C3 C 0 1 N N S -27.804 -17.865 -8.837 3.570 0.701 -0.780 C3 MBE 3 MBE C4 C4 C 0 1 N N S -26.447 -18.225 -8.216 3.598 -0.589 0.047 C4 MBE 4 MBE C5 C5 C 0 1 N N R -25.303 -17.959 -9.203 2.233 -1.275 -0.046 C5 MBE 5 MBE C6 C6 C 0 1 N N N -23.945 -18.405 -8.677 2.234 -2.533 0.825 C6 MBE 6 MBE C7 C7 C 0 1 Y N N -26.197 -18.850 -13.333 -1.203 1.134 0.079 C7 MBE 7 MBE C8 C8 C 0 1 Y N N -25.179 -17.897 -13.336 -2.276 1.865 0.568 C8 MBE 8 MBE C9 C9 C 0 1 Y N N -24.500 -17.627 -14.510 -3.557 1.357 0.473 C9 MBE 9 MBE C10 C10 C 0 1 Y N N -24.842 -18.324 -15.656 -3.771 0.121 -0.109 C10 MBE 10 MBE C11 C11 C 0 1 Y N N -25.844 -19.278 -15.645 -2.703 -0.610 -0.597 C11 MBE 11 MBE C12 C12 C 0 1 Y N N -26.532 -19.541 -14.482 -1.421 -0.104 -0.509 C12 MBE 12 MBE N1 N1 N 1 1 N N N -24.185 -18.095 -16.859 -5.144 -0.424 -0.204 N1 MBE 13 MBE O1 O1 O 0 1 N N N -26.896 -19.136 -12.197 0.058 1.631 0.172 O1 MBE 14 MBE O2 O2 O 0 1 N N N -28.073 -20.003 -9.930 2.688 1.966 1.084 O2 MBE 15 MBE O3 O3 O 0 1 N N N -28.893 -18.208 -7.970 4.816 1.386 -0.640 O3 MBE 16 MBE O4 O4 O 0 1 N N N -26.251 -17.441 -7.029 4.608 -1.462 -0.465 O4 MBE 17 MBE O5 O5 O 0 1 N N N -25.546 -18.682 -10.408 1.219 -0.379 0.412 O5 MBE 18 MBE O6 O6 O 0 1 N N N -23.912 -19.826 -8.420 1.003 -3.236 0.649 O6 MBE 19 MBE O7 O7 O -1 1 N N N -24.564 -18.815 -17.973 -5.332 -1.515 -0.711 O7 MBE 20 MBE O8 O8 O 0 1 N N N -23.150 -17.190 -16.907 -6.085 0.219 0.226 O8 MBE 21 MBE H1 H1 H 0 1 N N N -26.756 -17.242 -11.327 0.900 0.576 -1.392 H1 MBE 22 MBE H2 H2 H 0 1 N N N -28.879 -18.224 -10.660 2.371 2.491 -0.890 H2 MBE 23 MBE H3 H3 H 0 1 N N N -27.816 -16.783 -9.032 3.402 0.458 -1.829 H3 MBE 24 MBE H4 H4 H 0 1 N N N -26.450 -19.295 -7.962 3.817 -0.350 1.087 H4 MBE 25 MBE H5 H5 H 0 1 N N N -25.264 -16.880 -9.412 2.034 -1.551 -1.082 H5 MBE 26 MBE H61 H6 H 0 1 N N N -23.175 -18.160 -9.424 3.065 -3.176 0.534 H61 MBE 27 MBE H62 H7 H 0 1 N N N -23.732 -17.868 -7.741 2.344 -2.250 1.872 H62 MBE 28 MBE H8 H8 H 0 1 N N N -24.922 -17.373 -12.427 -2.110 2.830 1.023 H8 MBE 29 MBE H9 H9 H 0 1 N N N -23.716 -16.885 -14.532 -4.393 1.926 0.853 H9 MBE 30 MBE H10 H10 H 0 1 N N N -26.086 -19.817 -16.549 -2.872 -1.575 -1.050 H10 MBE 31 MBE H11 H11 H 0 1 N N N -27.322 -20.277 -14.468 -0.587 -0.675 -0.891 H11 MBE 32 MBE HO2 H12 H 0 1 N Y N -28.824 -20.180 -9.376 2.005 2.530 1.472 HO2 MBE 33 MBE HO3 H13 H 0 1 N Y N -28.793 -17.755 -7.141 4.866 2.216 -1.132 HO3 MBE 34 MBE HO4 H14 H 0 1 N Y N -26.960 -17.607 -6.419 5.499 -1.088 -0.441 HO4 MBE 35 MBE HO6 H15 H 0 1 N Y N -23.053 -20.069 -8.094 0.933 -4.046 1.172 HO6 MBE 36 # # 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 MBE O7 N1 SING N N 1 MBE O8 N1 DOUB N N 2 MBE N1 C10 SING N N 3 MBE C10 C11 DOUB Y N 4 MBE C10 C9 SING Y N 5 MBE C11 C12 SING Y N 6 MBE C9 C8 DOUB Y N 7 MBE C12 C7 DOUB Y N 8 MBE C8 C7 SING Y N 9 MBE C7 O1 SING N N 10 MBE O1 C1 SING N N 11 MBE C1 O5 SING N N 12 MBE C1 C2 SING N N 13 MBE O5 C5 SING N N 14 MBE C2 O2 SING N N 15 MBE C2 C3 SING N N 16 MBE C5 C6 SING N N 17 MBE C5 C4 SING N N 18 MBE C3 C4 SING N N 19 MBE C3 O3 SING N N 20 MBE C6 O6 SING N N 21 MBE C4 O4 SING N N 22 MBE C1 H1 SING N N 23 MBE C2 H2 SING N N 24 MBE C3 H3 SING N N 25 MBE C4 H4 SING N N 26 MBE C5 H5 SING N N 27 MBE C6 H61 SING N N 28 MBE C6 H62 SING N N 29 MBE C8 H8 SING N N 30 MBE C9 H9 SING N N 31 MBE C11 H10 SING N N 32 MBE C12 H11 SING N N 33 MBE O2 HO2 SING N N 34 MBE O3 HO3 SING N N 35 MBE O4 HO4 SING N N 36 MBE O6 HO6 SING N N 37 # # 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 MBE InChI InChI 1.03 "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1" MBE InChIKey InChI 1.03 IFBHRQDFSNCLOZ-LDMBFOFVSA-N MBE SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O" MBE SMILES CACTVS 3.385 "OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O" MBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" MBE SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id MBE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id MBE _pdbx_chem_comp_related.related_comp_id BMA _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 MBE C1 BMA C1 "Carbohydrate core" 2 MBE C2 BMA C2 "Carbohydrate core" 3 MBE C3 BMA C3 "Carbohydrate core" 4 MBE C4 BMA C4 "Carbohydrate core" 5 MBE C5 BMA C5 "Carbohydrate core" 6 MBE C6 BMA C6 "Carbohydrate core" 7 MBE O1 BMA O1 "Carbohydrate core" 8 MBE O2 BMA O2 "Carbohydrate core" 9 MBE O3 BMA O3 "Carbohydrate core" 10 MBE O4 BMA O4 "Carbohydrate core" 11 MBE O5 BMA O5 "Carbohydrate core" 12 MBE O6 BMA O6 "Carbohydrate core" 13 MBE H1 BMA H1 "Carbohydrate core" 14 MBE HO2 BMA HO2 "Carbohydrate core" 15 MBE HO3 BMA HO3 "Carbohydrate core" 16 MBE HO4 BMA HO4 "Carbohydrate core" 17 MBE HO6 BMA HO6 "Carbohydrate core" 18 MBE H2 BMA H2 "Carbohydrate core" 19 MBE H3 BMA H3 "Carbohydrate core" 20 MBE H4 BMA H4 "Carbohydrate core" 21 MBE H5 BMA H5 "Carbohydrate core" 22 MBE H61 BMA H61 "Carbohydrate core" 23 MBE H62 BMA H62 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support MBE "CARBOHYDRATE ISOMER" D PDB ? MBE "CARBOHYDRATE RING" pyranose PDB ? MBE "CARBOHYDRATE ANOMER" beta PDB ? MBE "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MBE "Create component" 2016-07-07 RCSB MBE "Initial release" 2016-08-10 RCSB MBE "Other modification" 2020-07-03 RCSB MBE "Modify parent residue" 2020-07-17 RCSB MBE "Modify name" 2020-07-17 RCSB MBE "Modify synonyms" 2020-07-17 RCSB MBE "Modify atom id" 2020-07-17 RCSB MBE "Modify component atom id" 2020-07-17 RCSB MBE "Modify leaving atom flag" 2020-07-17 RCSB ##