data_M2F # _chem_comp.id M2F _chem_comp.name "2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H13 F N2 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannoside; 2,4-dinitrophenyl 2-deoxy-2-fluoro-D-mannoside; 2,4-dinitrophenyl 2-deoxy-2-fluoro-mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-02 _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 348.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2F _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 2WBK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 M2F "2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannoside" PDB ? 2 M2F "2,4-dinitrophenyl 2-deoxy-2-fluoro-D-mannoside" PDB ? 3 M2F "2,4-dinitrophenyl 2-deoxy-2-fluoro-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 M2F O1B O1B O -1 1 N N N -30.650 -10.271 3.554 -3.158 3.219 0.764 O1B M2F 1 M2F N1B N1B N 1 1 N N N -31.216 -10.882 4.670 -2.135 2.623 0.477 N1B M2F 2 M2F O2B O2B O 0 1 N N N -32.584 -10.681 4.775 -1.064 3.204 0.505 O2B M2F 3 M2F C6B C6B C 0 1 Y N N -30.510 -11.638 5.598 -2.192 1.193 0.101 C6B M2F 4 M2F C1A C1A C 0 1 Y N N -31.028 -11.774 6.886 -3.405 0.533 0.075 C1A M2F 5 M2F C2B C2B C 0 1 Y N N -30.400 -12.524 7.884 -3.459 -0.803 -0.277 C2B M2F 6 M2F N1C N1C N 1 1 N N N -31.044 -12.564 9.070 -4.760 -1.508 -0.304 N1C M2F 7 M2F O3C O3C O -1 1 N N N -32.085 -11.614 9.278 -5.782 -0.911 -0.017 O3C M2F 8 M2F O2C O2C O 0 1 N N N -30.736 -13.512 10.093 -4.809 -2.685 -0.614 O2C M2F 9 M2F C3B C3B C 0 1 Y N N -29.180 -13.179 7.618 -2.299 -1.482 -0.604 C3B M2F 10 M2F C4B C4B C 0 1 Y N N -28.639 -13.040 6.339 -1.084 -0.826 -0.579 C4B M2F 11 M2F C5B C5B C 0 1 Y N N -29.287 -12.291 5.320 -1.028 0.516 -0.232 C5B M2F 12 M2F O1 O1 O 0 1 N N N -28.783 -12.151 4.043 0.167 1.164 -0.212 O1 M2F 13 M2F C1 C1 C 0 1 N N S -27.411 -12.514 3.773 1.324 0.404 -0.566 C1 M2F 14 M2F O5 O5 O 0 1 N N N -26.549 -11.634 4.476 1.535 -0.623 0.405 O5 M2F 15 M2F C2 C2 C 0 1 N N S -27.196 -12.348 2.292 2.546 1.325 -0.607 C2 M2F 16 M2F F2 F2 F 0 1 N N N -27.904 -13.307 1.634 2.706 1.946 0.636 F2 M2F 17 M2F C3 C3 C 0 1 N N S -27.599 -10.903 1.854 3.792 0.493 -0.928 C3 M2F 18 M2F O3 O3 O 0 1 N N N -28.988 -10.877 1.611 4.948 1.331 -0.896 O3 M2F 19 M2F C4 C4 C 0 1 N N S -27.270 -9.897 2.935 3.934 -0.617 0.119 C4 M2F 20 M2F O4 O4 O 0 1 N N N -26.939 -8.624 2.427 5.052 -1.444 -0.212 O4 M2F 21 M2F C5 C5 C 0 1 N N R -26.109 -10.387 3.838 2.658 -1.462 0.132 C5 M2F 22 M2F C6 C6 C 0 1 N N N -25.768 -9.323 4.968 2.768 -2.536 1.216 C6 M2F 23 M2F O6 O6 O 0 1 N N N -26.943 -9.131 5.776 1.629 -3.396 1.153 O6 M2F 24 M2F H1A H1A H 0 1 N N N -31.957 -11.277 7.123 -4.312 1.060 0.330 H1A M2F 25 M2F H3B H3B H 0 1 N N N -28.683 -13.766 8.376 -2.344 -2.526 -0.878 H3B M2F 26 M2F H4B H4B H 0 1 N N N -27.696 -13.518 6.116 -0.178 -1.357 -0.834 H4B M2F 27 M2F H1 H1 H 0 1 N N N -27.202 -13.546 4.090 1.176 -0.048 -1.547 H1 M2F 28 M2F H2 H2 H 0 1 N N N -26.133 -12.475 2.038 2.405 2.083 -1.378 H2 M2F 29 M2F H5 H5 H 0 1 N N N -25.206 -10.535 3.228 2.528 -1.939 -0.840 H5 M2F 30 M2F H3 H3 H 0 1 N N N -27.037 -10.637 0.947 3.689 0.050 -1.919 H3 M2F 31 M2F HO3 HA H 0 1 N Y N -29.455 -10.871 2.438 4.922 2.061 -1.530 HO3 M2F 32 M2F H4 H4 H 0 1 N N N -28.192 -9.803 3.527 4.088 -0.172 1.102 H4 M2F 33 M2F HO4 HB H 0 1 N Y N -26.865 -8.006 3.144 5.895 -0.972 -0.243 HO4 M2F 34 M2F H61 H61C H 0 1 N N N -24.941 -9.692 5.592 3.674 -3.121 1.058 H61 M2F 35 M2F H62 H62C H 0 1 N N N -25.463 -8.370 4.511 2.810 -2.060 2.196 H62 M2F 36 M2F HO6 H6 H 0 1 N Y N -26.695 -9.089 6.692 1.632 -4.102 1.813 HO6 M2F 37 # # 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 M2F O1B N1B SING N N 1 M2F N1B O2B DOUB N N 2 M2F N1B C6B SING N N 3 M2F C6B C1A SING Y N 4 M2F C6B C5B DOUB Y N 5 M2F C1A C2B DOUB Y N 6 M2F C2B N1C SING N N 7 M2F C2B C3B SING Y N 8 M2F N1C O3C SING N N 9 M2F N1C O2C DOUB N N 10 M2F C3B C4B DOUB Y N 11 M2F C4B C5B SING Y N 12 M2F C5B O1 SING N N 13 M2F O1 C1 SING N N 14 M2F C1 O5 SING N N 15 M2F C1 C2 SING N N 16 M2F O5 C5 SING N N 17 M2F C2 F2 SING N N 18 M2F C2 C3 SING N N 19 M2F C3 O3 SING N N 20 M2F C3 C4 SING N N 21 M2F C4 O4 SING N N 22 M2F C4 C5 SING N N 23 M2F C5 C6 SING N N 24 M2F C6 O6 SING N N 25 M2F C1A H1A SING N N 26 M2F C3B H3B SING N N 27 M2F C4B H4B SING N N 28 M2F C1 H1 SING N N 29 M2F C2 H2 SING N N 30 M2F C5 H5 SING N N 31 M2F C3 H3 SING N N 32 M2F O3 HO3 SING N N 33 M2F C4 H4 SING N N 34 M2F O4 HO4 SING N N 35 M2F C6 H61 SING N N 36 M2F C6 H62 SING N N 37 M2F O6 HO6 SING N N 38 # # 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 M2F SMILES ACDLabs 10.04 "[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c([N+]([O-])=O)c2" M2F SMILES_CANONICAL CACTVS 3.352 "OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@@H](F)[C@@H](O)[C@@H]1O" M2F SMILES CACTVS 3.352 "OC[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O" M2F SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F" M2F SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F" M2F InChI InChI 1.03 "InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1" M2F InChIKey InChI 1.03 UFSBFVZQJZMIOU-IYKVGLELSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier M2F "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside" M2F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol" # # 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 M2F "CARBOHYDRATE ISOMER" D PDB ? M2F "CARBOHYDRATE RING" pyranose PDB ? M2F "CARBOHYDRATE ANOMER" beta PDB ? M2F "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 M2F "Create component" 2009-03-02 EBI M2F "Modify aromatic_flag" 2011-06-04 RCSB M2F "Modify descriptor" 2011-06-04 RCSB M2F "Other modification" 2020-07-03 RCSB M2F "Modify name" 2020-07-17 RCSB M2F "Modify synonyms" 2020-07-17 RCSB M2F "Modify internal type" 2020-07-17 RCSB M2F "Modify linking type" 2020-07-17 RCSB M2F "Modify atom id" 2020-07-17 RCSB M2F "Modify component atom id" 2020-07-17 RCSB M2F "Modify leaving atom flag" 2020-07-17 RCSB ##