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                    2008-10-14 
_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 Y N 5  
M07 O2  C2   SING N N 6  
M07 C2  C1   SING Y N 7  
M07 O6  C6   SING N N 8  
M07 C5  C6   SING Y N 9  
M07 C5  O5   SING Y N 10 
M07 C1  O5   SING N N 11 
M07 C1  O7   SING N N 12 
M07 C1  C7   SING Y N 13 
M07 O7  N1   SING N N 14 
M07 C7  C8   SING Y N 15 
M07 N1  C8   DOUB N N 16 
M07 C8  C9   SING N N 17 
M07 C10 C9   DOUB N N 18 
M07 C10 C11  SING N N 19 
M07 C9  C14  SING N N 20 
M07 C11 C12  DOUB N N 21 
M07 C14 C13  DOUB N N 22 
M07 C12 C13  SING N 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 InChI            InChI                1.02b InChI=1/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                1.02b SCPKUJWXPVROSY-UXXRCYHCBA                                                                                                                     
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                                                                                                    
# 
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  
# 
