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 2020-06-17 _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 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" MGI InChI InChI 1.03 "InChI=1S/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 1.03 BLXSEOJIXHWXQJ-UHFFFAOYSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MGI "Create component" 2007-09-30 RCSB MGI "Modify descriptor" 2011-06-04 RCSB MGI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MGI _pdbx_chem_comp_synonyms.name methyl-gerfelin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##