data_6X6 # _chem_comp.id 6X6 _chem_comp.name "2,3-dimethoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-12 _chem_comp.pdbx_modified_date 2016-08-24 _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 182.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6X6 _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 5KTI _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 6X6 C01 C1 C 0 1 N N N 34.696 14.993 3.499 3.825 -0.145 -0.117 C01 6X6 1 6X6 O02 O1 O 0 1 N N N 35.708 15.585 2.682 2.517 -0.713 -0.205 O02 6X6 2 6X6 C03 C2 C 0 1 Y N N 35.286 15.933 1.332 1.464 0.140 -0.085 C03 6X6 3 6X6 C04 C3 C 0 1 Y N N 36.202 16.005 0.289 0.163 -0.346 -0.162 C04 6X6 4 6X6 O05 O2 O 0 1 N N N 37.631 15.748 0.509 -0.060 -1.671 -0.356 O05 6X6 5 6X6 C06 C4 C 0 1 N N N 37.954 14.514 0.706 -0.173 -2.488 0.812 C06 6X6 6 6X6 C07 C5 C 0 1 Y N N 35.765 16.347 -1.007 -0.916 0.539 -0.037 C07 6X6 7 6X6 C08 C6 C 0 1 Y N N 34.443 16.601 -1.234 -0.673 1.901 0.163 C08 6X6 8 6X6 C09 C7 C 0 1 Y N N 33.553 16.526 -0.218 0.621 2.367 0.236 C09 6X6 9 6X6 C10 C8 C 0 1 Y N N 33.995 16.183 1.095 1.688 1.491 0.119 C10 6X6 10 6X6 C11 C9 C 0 1 N N N 36.810 16.433 -2.196 -2.299 0.036 -0.117 C11 6X6 11 6X6 O12 O3 O 0 1 N N N 36.396 16.761 -3.463 -2.507 -1.148 -0.291 O12 6X6 12 6X6 H1 H1 H 0 1 N N N 35.111 14.768 4.493 3.955 0.593 -0.908 H1 6X6 13 6X6 H2 H2 H 0 1 N N N 33.853 15.692 3.603 3.947 0.336 0.853 H2 6X6 14 6X6 H3 H3 H 0 1 N N N 34.344 14.062 3.030 4.571 -0.932 -0.229 H3 6X6 15 6X6 H4 H4 H 0 1 N N N 39.041 14.439 0.858 -0.350 -3.522 0.516 H4 6X6 16 6X6 H5 H5 H 0 1 N N N 37.432 14.136 1.598 0.751 -2.428 1.387 H5 6X6 17 6X6 H6 H6 H 0 1 N N N 37.664 13.915 -0.170 -1.005 -2.137 1.422 H6 6X6 18 6X6 H7 H7 H 0 1 N N N 34.107 16.862 -2.227 -1.501 2.588 0.259 H7 6X6 19 6X6 H8 H8 H 0 1 N N N 32.507 16.726 -0.401 0.805 3.420 0.390 H8 6X6 20 6X6 H9 H9 H 0 1 N N N 33.281 16.125 1.903 2.699 1.865 0.178 H9 6X6 21 6X6 O1 O4 O 0 1 N N N 38.190 16.120 -1.939 -3.335 0.891 0.003 O1 6X6 22 6X6 H10 H10 H 0 1 N N N 38.686 16.185 -2.747 -4.223 0.514 -0.056 H10 6X6 23 # 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 6X6 O12 C11 DOUB N N 1 6X6 C11 C07 SING N N 2 6X6 C08 C07 DOUB Y N 3 6X6 C08 C09 SING Y N 4 6X6 C07 C04 SING Y N 5 6X6 C09 C10 DOUB Y N 6 6X6 C04 O05 SING N N 7 6X6 C04 C03 DOUB Y N 8 6X6 O05 C06 SING N N 9 6X6 C10 C03 SING Y N 10 6X6 C03 O02 SING N N 11 6X6 O02 C01 SING N N 12 6X6 C01 H1 SING N N 13 6X6 C01 H2 SING N N 14 6X6 C01 H3 SING N N 15 6X6 C06 H4 SING N N 16 6X6 C06 H5 SING N N 17 6X6 C06 H6 SING N N 18 6X6 C08 H7 SING N N 19 6X6 C09 H8 SING N N 20 6X6 C10 H9 SING N N 21 6X6 C11 O1 SING N N 22 6X6 O1 H10 SING N N 23 # 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 6X6 InChI InChI 1.03 "InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)" 6X6 InChIKey InChI 1.03 FODBVCSYJKNBLO-UHFFFAOYSA-N 6X6 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(C(O)=O)c1OC" 6X6 SMILES CACTVS 3.385 "COc1cccc(C(O)=O)c1OC" 6X6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1cccc(c1OC)C(=O)O" 6X6 SMILES "OpenEye OEToolkits" 2.0.5 "COc1cccc(c1OC)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 6X6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2,3-dimethoxybenzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6X6 "Create component" 2016-07-12 RCSB 6X6 "Modify formula" 2016-07-27 RCSB 6X6 "Initial release" 2016-08-31 RCSB #