data_H6N # _chem_comp.id H6N _chem_comp.name "Protocatechuic aldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-18 _chem_comp.pdbx_modified_date 2019-11-22 _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 138.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6N _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 6I73 _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 H6N O2 O1 O 0 1 N N N -5.392 -20.063 16.445 -3.503 -0.207 -0.002 O2 H6N 1 H6N C C1 C 0 1 N N N -4.547 -19.984 15.680 -2.618 0.622 -0.015 C H6N 2 H6N C1 C2 C 0 1 Y N N -4.676 -18.864 14.643 -1.213 0.197 -0.005 C1 H6N 3 H6N C2 C3 C 0 1 Y N N -5.651 -17.829 14.617 -0.189 1.153 -0.020 C2 H6N 4 H6N C3 C4 C 0 1 Y N N -5.701 -16.831 13.637 1.129 0.747 -0.011 C3 H6N 5 H6N O3 O2 O 0 1 N N N -6.604 -15.795 13.509 2.126 1.672 -0.024 O3 H6N 6 H6N C4 C5 C 0 1 Y N N -4.686 -16.965 12.572 1.441 -0.613 0.013 C4 H6N 7 H6N O4 O3 O 0 1 N N N -4.733 -16.032 11.571 2.739 -1.010 0.016 O4 H6N 8 H6N C5 C6 C 0 1 Y N N -3.760 -17.993 12.625 0.427 -1.562 0.027 C5 H6N 9 H6N C6 C7 C 0 1 Y N N -3.737 -18.937 13.637 -0.892 -1.165 0.024 C6 H6N 10 H6N H1 H1 H 0 1 N N N -3.705 -20.661 15.688 -2.864 1.674 -0.038 H1 H6N 11 H6N H2 H2 H 0 1 N N N -6.396 -17.812 15.399 -0.432 2.205 -0.038 H2 H6N 12 H6N H3 H3 H 0 1 N N N -7.205 -15.805 14.245 2.412 1.955 0.855 H3 H6N 13 H6N H4 H4 H 0 1 N N N -5.444 -15.425 11.737 3.114 -1.137 -0.866 H4 H6N 14 H6N H5 H5 H 0 1 N N N -3.021 -18.061 11.840 0.673 -2.613 0.046 H5 H6N 15 H6N H6 H6 H 0 1 N N N -2.993 -19.720 13.638 -1.679 -1.905 0.036 H6 H6N 16 # # 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 H6N O4 C4 SING N N 1 H6N C4 C5 DOUB Y N 2 H6N C4 C3 SING Y N 3 H6N C5 C6 SING Y N 4 H6N O3 C3 SING N N 5 H6N C3 C2 DOUB Y N 6 H6N C6 C1 DOUB Y N 7 H6N C2 C1 SING Y N 8 H6N C1 C SING N N 9 H6N C O2 DOUB N N 10 H6N C H1 SING N N 11 H6N C2 H2 SING N N 12 H6N O3 H3 SING N N 13 H6N O4 H4 SING N N 14 H6N C5 H5 SING N N 15 H6N C6 H6 SING N N 16 # # 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 H6N InChI InChI 1.03 "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" H6N InChIKey InChI 1.03 IBGBGRVKPALMCQ-UHFFFAOYSA-N H6N SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C=O)cc1O" H6N SMILES CACTVS 3.385 "Oc1ccc(C=O)cc1O" H6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C=O)O)O" H6N SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C=O)O)O" # _pdbx_chem_comp_identifier.comp_id H6N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3,4-bis(oxidanyl)benzaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6N "Create component" 2018-11-18 EBI H6N "Initial release" 2019-11-27 RCSB ##