data_KIB # _chem_comp.id KIB _chem_comp.name 2,6-dimethoxybenzene-1,4-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 170.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KIB _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 3FU9 _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 KIB O1 O1 O 0 1 N N N -0.973 27.223 21.328 0.000 -2.409 0.011 O1 KIB 1 KIB C1 C1 C 0 1 Y N N -2.292 27.225 21.231 0.000 -1.047 0.013 C1 KIB 2 KIB C6 C6 C 0 1 Y N N -3.015 27.238 19.902 1.203 -0.351 0.011 C6 KIB 3 KIB O3 O3 O 0 1 N N N -2.213 27.221 18.802 2.381 -1.030 0.007 O3 KIB 4 KIB C7 C7 C 0 1 N N N -0.795 26.993 18.919 3.579 -0.251 0.005 C7 KIB 5 KIB C5 C5 C 0 1 Y N N -4.425 27.263 19.800 1.201 1.035 0.012 C5 KIB 6 KIB C2 C2 C 0 1 Y N N -3.087 27.261 22.479 -1.203 -0.352 0.010 C2 KIB 7 KIB O4 O4 O 0 1 N N N -2.387 27.254 23.720 -2.381 -1.030 0.007 O4 KIB 8 KIB C8 C8 C 0 1 N N N -3.149 27.327 24.945 -3.579 -0.251 0.005 C8 KIB 9 KIB C3 C3 C 0 1 Y N N -4.483 27.283 22.323 -1.201 1.035 0.012 C3 KIB 10 KIB C4 C4 C 0 1 Y N N -5.151 27.278 21.054 -0.000 1.728 0.016 C4 KIB 11 KIB O2 O2 O 0 1 N N N -6.447 27.268 21.080 -0.000 3.087 0.018 O2 KIB 12 KIB HO1 HO1 H 0 1 N N N -0.591 27.223 20.458 0.002 -2.801 -0.872 HO1 KIB 13 KIB H7 H7 H 0 1 N N N -0.348 26.935 17.915 4.444 -0.914 0.002 H7 KIB 14 KIB H7A H7A H 0 1 N N N -0.335 27.822 19.477 3.601 0.379 -0.884 H7A KIB 15 KIB H7B H7B H 0 1 N N N -0.619 26.048 19.454 3.606 0.377 0.896 H7B KIB 16 KIB H5 H5 H 0 1 N N N -4.930 27.270 18.845 2.136 1.576 0.011 H5 KIB 17 KIB H8 H8 H 0 1 N N N -2.462 27.346 25.804 -4.444 -0.914 0.003 H8 KIB 18 KIB H8A H8A H 0 1 N N N -3.759 28.243 24.943 -3.605 0.377 0.896 H8A KIB 19 KIB H8B H8B H 0 1 N N N -3.806 26.448 25.020 -3.601 0.378 -0.885 H8B KIB 20 KIB H3 H3 H 0 1 N N N -5.091 27.305 23.215 -2.136 1.576 0.010 H3 KIB 21 KIB HO2 HO2 H 0 1 N N N -6.746 27.266 21.982 -0.002 3.482 -0.865 HO2 KIB 22 # 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 KIB C1 O1 SING N N 1 KIB O1 HO1 SING N N 2 KIB C6 C1 DOUB Y N 3 KIB C1 C2 SING Y N 4 KIB O3 C6 SING N N 5 KIB C5 C6 SING Y N 6 KIB O3 C7 SING N N 7 KIB C7 H7 SING N N 8 KIB C7 H7A SING N N 9 KIB C7 H7B SING N N 10 KIB C5 C4 DOUB Y N 11 KIB C5 H5 SING N N 12 KIB C3 C2 DOUB Y N 13 KIB C2 O4 SING N N 14 KIB O4 C8 SING N N 15 KIB C8 H8 SING N N 16 KIB C8 H8A SING N N 17 KIB C8 H8B SING N N 18 KIB C4 C3 SING Y N 19 KIB C3 H3 SING N N 20 KIB C4 O2 SING N N 21 KIB O2 HO2 SING N N 22 # 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 KIB SMILES ACDLabs 10.04 "O(c1cc(O)cc(OC)c1O)C" KIB SMILES_CANONICAL CACTVS 3.341 "COc1cc(O)cc(OC)c1O" KIB SMILES CACTVS 3.341 "COc1cc(O)cc(OC)c1O" KIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1O)OC)O" KIB SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1O)OC)O" KIB InChI InChI 1.03 "InChI=1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3" KIB InChIKey InChI 1.03 GXAVBFNRWXCOPY-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 KIB "SYSTEMATIC NAME" ACDLabs 10.04 2,6-dimethoxybenzene-1,4-diol KIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-dimethoxybenzene-1,4-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KIB "Create component" 2009-01-19 RCSB KIB "Modify aromatic_flag" 2011-06-04 RCSB KIB "Modify descriptor" 2011-06-04 RCSB #