data_M07 # _chem_comp.id M07 _chem_comp.name "(5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-24 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 325.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M07 _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 2QRG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 M07 C15 C15 C 0 1 N N N 37.264 26.614 35.069 7.379 0.225 0.619 C15 M07 1 M07 O8 O8 O 0 1 N N N 37.981 26.051 33.956 6.580 -0.097 -0.521 O8 M07 2 M07 C12 C12 C 0 1 Y N N 37.167 25.574 32.960 5.237 -0.162 -0.333 C12 M07 3 M07 C11 C11 C 0 1 Y N N 37.755 25.024 31.822 4.700 0.086 0.924 C11 M07 4 M07 C10 C10 C 0 1 Y N N 36.962 24.526 30.783 3.337 0.026 1.117 C10 M07 5 M07 C13 C13 C 0 1 Y N N 35.767 25.623 33.053 4.403 -0.470 -1.401 C13 M07 6 M07 C14 C14 C 0 1 Y N N 34.975 25.121 32.015 3.039 -0.536 -1.215 C14 M07 7 M07 C9 C9 C 0 1 Y N N 35.571 24.566 30.878 2.494 -0.284 0.046 C9 M07 8 M07 C8 C8 C 0 1 N N N 34.785 24.086 29.820 1.035 -0.349 0.248 C8 M07 9 M07 C7 C7 C 0 1 N N N 35.284 23.343 28.582 0.002 -0.671 -0.817 C7 M07 10 M07 N1 N1 N 0 1 N N N 33.470 24.253 29.695 0.415 -0.146 1.364 N1 M07 11 M07 O7 O7 O 0 1 N N N 32.952 23.697 28.486 -0.989 -0.285 1.247 O7 M07 12 M07 C1 C1 C 0 1 N N R 33.993 22.918 27.876 -1.313 -0.223 -0.151 C1 M07 13 M07 O5 O5 O 0 1 N N N 33.775 21.511 28.117 -2.366 -1.121 -0.470 O5 M07 14 M07 C5 C5 C 0 1 N N R 32.550 20.995 27.530 -3.616 -0.804 0.150 C5 M07 15 M07 C6 C6 C 0 1 N N N 32.408 19.533 27.974 -4.669 -1.831 -0.271 C6 M07 16 M07 O6 O6 O 0 1 N N N 33.400 18.735 27.309 -4.310 -3.117 0.238 O6 M07 17 M07 C4 C4 C 0 1 N N S 32.590 21.164 25.995 -4.061 0.594 -0.289 C4 M07 18 M07 O4 O4 O 0 1 N N N 31.363 20.696 25.416 -5.287 0.930 0.362 O4 M07 19 M07 C3 C3 C 0 1 N N S 32.840 22.628 25.607 -2.981 1.611 0.093 C3 M07 20 M07 O3 O3 O 0 1 N N N 33.061 22.731 24.194 -3.363 2.909 -0.367 O3 M07 21 M07 C2 C2 C 0 1 N N R 34.061 23.198 26.357 -1.657 1.202 -0.562 C2 M07 22 M07 O2 O2 O 0 1 N N N 34.164 24.607 26.111 -0.620 2.087 -0.134 O2 M07 23 M07 H151 1H15 H 0 0 N N N 37.953 26.758 35.915 7.227 -0.528 1.393 H151 M07 24 M07 H152 2H15 H 0 0 N N N 36.836 27.584 34.776 8.431 0.244 0.332 H152 M07 25 M07 H153 3H15 H 0 0 N N N 36.455 25.931 35.367 7.089 1.203 1.002 H153 M07 26 M07 H11 H11 H 0 1 N N N 38.831 24.982 31.742 5.352 0.325 1.751 H11 M07 27 M07 H10 H10 H 0 1 N N N 37.429 24.109 29.903 2.920 0.218 2.095 H10 M07 28 M07 H13 H13 H 0 1 N N N 35.300 26.050 33.929 4.824 -0.658 -2.378 H13 M07 29 M07 H14 H14 H 0 1 N N N 33.899 25.162 32.092 2.391 -0.775 -2.046 H14 M07 30 M07 H71 1H7 H 0 1 N N N 35.900 22.473 28.854 0.191 -0.099 -1.725 H71 M07 31 M07 H72 2H7 H 0 1 N N N 35.933 23.963 27.946 -0.013 -1.740 -1.031 H72 M07 32 M07 H5 H5 H 0 1 N N N 31.665 21.551 27.872 -3.500 -0.825 1.233 H5 M07 33 M07 H61 1H6 H 0 1 N N N 31.405 19.165 27.712 -5.640 -1.540 0.129 H61 M07 34 M07 H62 2H6 H 0 1 N N N 32.550 19.464 29.063 -4.722 -1.872 -1.359 H62 M07 35 M07 HO6 HO6 H 0 1 N N N 33.120 18.559 26.418 -4.935 -3.819 0.009 HO6 M07 36 M07 H4 H4 H 0 1 N N N 33.423 20.562 25.603 -4.206 0.607 -1.370 H4 M07 37 M07 HO4 HO4 H 0 1 N N N 30.710 20.593 26.098 -6.016 0.325 0.166 HO4 M07 38 M07 H3 H3 H 0 1 N N N 31.950 23.210 25.887 -2.863 1.627 1.177 H3 M07 39 M07 HO3 HO3 H 0 1 N N N 32.225 22.754 23.743 -4.198 3.228 0.002 HO3 M07 40 M07 H2 H2 H 0 1 N N N 34.959 22.690 25.975 -1.757 1.255 -1.646 H2 M07 41 M07 HO2 HO2 H 0 1 N N N 34.187 25.073 26.939 -0.775 3.014 -0.360 HO2 M07 42 # # 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 M07 O3 C3 SING N N 1 M07 O4 C4 SING N N 2 M07 C3 C4 SING N N 3 M07 C3 C2 SING N N 4 M07 C4 C5 SING N N 5 M07 O2 C2 SING N N 6 M07 C2 C1 SING N N 7 M07 O6 C6 SING N N 8 M07 C5 C6 SING N N 9 M07 C5 O5 SING N N 10 M07 C1 O5 SING N N 11 M07 C1 O7 SING N N 12 M07 C1 C7 SING N N 13 M07 O7 N1 SING N N 14 M07 C7 C8 SING N N 15 M07 N1 C8 DOUB N N 16 M07 C8 C9 SING N N 17 M07 C10 C9 DOUB Y N 18 M07 C10 C11 SING Y N 19 M07 C9 C14 SING Y N 20 M07 C11 C12 DOUB Y N 21 M07 C14 C13 DOUB Y N 22 M07 C12 C13 SING Y N 23 M07 C12 O8 SING N N 24 M07 O8 C15 SING N N 25 M07 C15 H151 SING N N 26 M07 C15 H152 SING N N 27 M07 C15 H153 SING N N 28 M07 C11 H11 SING N N 29 M07 C10 H10 SING N N 30 M07 C13 H13 SING N N 31 M07 C14 H14 SING N N 32 M07 C7 H71 SING N N 33 M07 C7 H72 SING N N 34 M07 C5 H5 SING N N 35 M07 C6 H61 SING N N 36 M07 C6 H62 SING N N 37 M07 O6 HO6 SING N N 38 M07 C4 H4 SING N N 39 M07 O4 HO4 SING N N 40 M07 C3 H3 SING N N 41 M07 O3 HO3 SING N N 42 M07 C2 H2 SING N N 43 M07 O2 HO2 SING N N 44 # # 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 M07 SMILES ACDLabs 10.04 "N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccc(OC)cc3" M07 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" M07 SMILES CACTVS 3.341 "COc1ccc(cc1)C2=NO[C]3(C2)O[CH](CO)[CH](O)[CH](O)[CH]3O" M07 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" M07 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O" M07 InChI InChI 1.03 "InChI=1S/C15H19NO7/c1-21-9-4-2-8(3-5-9)10-6-15(23-16-10)14(20)13(19)12(18)11(7-17)22-15/h2-5,11-14,17-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1" M07 InChIKey InChI 1.03 SCPKUJWXPVROSY-UXXRCYHCSA-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 M07 "SYSTEMATIC NAME" ACDLabs 10.04 "(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methoxyphenyl)-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol" M07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methoxyphenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene-6,7,8-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M07 "Create component" 2007-08-24 EBI M07 "Modify aromatic_flag" 2011-06-04 RCSB M07 "Modify descriptor" 2011-06-04 RCSB M07 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M07 _pdbx_chem_comp_synonyms.name "(1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##