data_MGI
# 
_chem_comp.id                                    MGI 
_chem_comp.name                                  "methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         methyl-gerfelin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-30 
_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                        304.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MGI 
_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        2ZA0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
MGI O2   O2   O 0 1 N N N 47.177 28.268 58.500 4.878  -0.643 0.669  O2   MGI 1  
MGI C1   C1   C 0 1 N N N 46.842 29.444 58.545 4.046  0.066  0.138  C1   MGI 2  
MGI O1   O1   O 0 1 N N N 47.888 30.453 58.582 4.421  1.214  -0.460 O1   MGI 3  
MGI C9   C9   C 0 1 N N N 49.284 30.142 58.754 5.836  1.541  -0.431 C9   MGI 4  
MGI C2   C2   C 0 1 Y N N 45.372 29.812 58.592 2.629  -0.332 0.142  C2   MGI 5  
MGI C7   C7   C 0 1 Y N N 44.419 28.761 58.701 2.116  -1.121 -0.901 C7   MGI 6  
MGI O3   O3   O 0 1 N N N 44.810 27.461 58.759 2.922  -1.519 -1.916 O3   MGI 7  
MGI C6   C6   C 0 1 Y N N 43.068 29.046 58.755 0.782  -1.489 -0.886 C6   MGI 8  
MGI C3   C3   C 0 1 Y N N 44.887 31.185 58.532 1.790  0.068  1.187  C3   MGI 9  
MGI C8   C8   C 0 1 N N N 45.766 32.414 58.404 2.337  0.909  2.311  C8   MGI 10 
MGI C4   C4   C 0 1 Y N N 43.517 31.434 58.592 0.476  -0.303 1.189  C4   MGI 11 
MGI C5   C5   C 0 1 Y N N 42.598 30.393 58.704 -0.039 -1.079 0.155  C5   MGI 12 
MGI O4   O4   O 0 1 N N N 41.282 30.738 58.763 -1.346 -1.441 0.168  O4   MGI 13 
MGI C10  C10  C 0 1 Y N N 40.247 29.887 59.127 -2.280 -0.466 0.000  C10  MGI 14 
MGI C15  C15  C 0 1 Y N N 40.208 29.226 60.403 -1.885 0.828  -0.305 C15  MGI 15 
MGI C11  C11  C 0 1 Y N N 39.220 29.672 58.195 -3.631 -0.767 0.129  C11  MGI 16 
MGI O5   O5   O 0 1 N N N 39.259 30.300 57.002 -4.022 -2.036 0.424  O5   MGI 17 
MGI C12  C12  C 0 1 Y N N 38.158 28.812 58.493 -4.581 0.233  -0.044 C12  MGI 18 
MGI O6   O6   O 0 1 N N N 37.156 28.599 57.565 -5.904 -0.056 0.081  O6   MGI 19 
MGI C13  C13  C 0 1 Y N N 38.115 28.150 59.760 -4.178 1.525  -0.344 C13  MGI 20 
MGI C14  C14  C 0 1 Y N N 39.134 28.359 60.708 -2.833 1.819  -0.476 C14  MGI 21 
MGI C16  C16  C 0 1 N N N 39.068 27.660 62.028 -2.401 3.224  -0.807 C16  MGI 22 
MGI H91  H91  H 0 1 N N N 49.767 30.063 57.769 6.167  1.628  0.604  H91  MGI 23 
MGI H92  H92  H 0 1 N N N 49.768 30.940 59.336 6.401  0.753  -0.928 H92  MGI 24 
MGI H93  H93  H 0 1 N N N 49.383 29.186 59.289 6.001  2.488  -0.945 H93  MGI 25 
MGI H81  H81  H 0 1 N N N 45.979 32.819 59.404 2.227  1.965  2.062  H81  MGI 26 
MGI H82  H82  H 0 1 N N N 46.710 32.139 57.911 1.787  0.693  3.227  H82  MGI 27 
MGI H83  H83  H 0 1 N N N 45.246 33.175 57.804 3.392  0.678  2.457  H83  MGI 28 
MGI H4   H4   H 0 1 N N N 43.161 32.453 58.551 -0.168 0.009  1.998  H4   MGI 29 
MGI H6   H6   H 0 1 N N N 42.357 28.237 58.837 0.379  -2.095 -1.685 H6   MGI 30 
MGI HO3  HO3  H 0 1 N N N 44.901 27.118 57.878 3.363  -2.365 -1.759 HO3  MGI 31 
MGI H15  H15  H 0 1 N N N 40.995 29.391 61.124 -0.836 1.062  -0.409 H15  MGI 32 
MGI H161 H161 H 0 0 N N N 39.052 26.572 61.867 -2.346 3.342  -1.890 H161 MGI 33 
MGI H162 H162 H 0 0 N N N 39.949 27.928 62.629 -3.122 3.932  -0.400 H162 MGI 34 
MGI H163 H163 H 0 0 N N N 38.154 27.965 62.559 -1.420 3.414  -0.372 H163 MGI 35 
MGI H13  H13  H 0 1 N N N 37.295 27.486 59.991 -4.916 2.302  -0.479 H13  MGI 36 
MGI HO6  HO6  H 0 1 N N N 36.318 28.550 58.009 -6.246 0.048  0.979  HO6  MGI 37 
MGI HO5  HO5  H 0 1 N N N 39.268 31.240 57.139 -4.095 -2.216 1.371  HO5  MGI 38 
# 
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 
MGI O2  C1   DOUB N N 1  
MGI C1  O1   SING N N 2  
MGI C1  C2   SING N N 3  
MGI O1  C9   SING N N 4  
MGI C9  H91  SING N N 5  
MGI C9  H92  SING N N 6  
MGI C9  H93  SING N N 7  
MGI C2  C3   DOUB Y N 8  
MGI C2  C7   SING Y N 9  
MGI C7  C6   DOUB Y N 10 
MGI C7  O3   SING N N 11 
MGI O3  HO3  SING N N 12 
MGI C6  C5   SING Y N 13 
MGI C6  H6   SING N N 14 
MGI C3  C8   SING N N 15 
MGI C3  C4   SING Y N 16 
MGI C8  H81  SING N N 17 
MGI C8  H82  SING N N 18 
MGI C8  H83  SING N N 19 
MGI C4  C5   DOUB Y N 20 
MGI C4  H4   SING N N 21 
MGI C5  O4   SING N N 22 
MGI O4  C10  SING N N 23 
MGI C10 C15  SING Y N 24 
MGI C10 C11  DOUB Y N 25 
MGI C15 C14  DOUB Y N 26 
MGI C15 H15  SING N N 27 
MGI C11 C12  SING Y N 28 
MGI C11 O5   SING N N 29 
MGI O5  HO5  SING N N 30 
MGI C12 C13  DOUB Y N 31 
MGI C12 O6   SING N N 32 
MGI O6  HO6  SING N N 33 
MGI C13 C14  SING Y N 34 
MGI C13 H13  SING N N 35 
MGI C14 C16  SING N N 36 
MGI C16 H161 SING N N 37 
MGI C16 H162 SING N N 38 
MGI C16 H163 SING N N 39 
# 
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 
MGI SMILES           ACDLabs              10.04 O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C                                                             
MGI InChI            InChI                1.02b InChI=1/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3 
MGI InChIKey         InChI                1.02b BLXSEOJIXHWXQJ-UHFFFAOYAP                                                                         
MGI SMILES_CANONICAL CACTVS               3.341 COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O                                                             
MGI SMILES           CACTVS               3.341 COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O                                                             
MGI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O                                                         
MGI SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)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 
MGI "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate"   
MGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 4-(2,3-dihydroxy-5-methyl-phenoxy)-2-hydroxy-6-methyl-benzoate" 
# 
