data_5XC # _chem_comp.id 5XC _chem_comp.name 1,3-benzodioxole-5-carbaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-18 _chem_comp.pdbx_modified_date 2016-06-03 _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 150.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XC _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 5FFF _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 5XC O01 O1 O 0 1 N N N 15.190 71.067 33.353 2.059 -1.301 0.118 O01 5XC 1 5XC O02 O2 O 0 1 N N N 14.224 71.528 35.261 2.447 0.931 0.095 O02 5XC 2 5XC O03 O3 O 0 1 N N N 15.806 66.021 32.841 -3.816 0.057 -0.062 O03 5XC 3 5XC C04 C1 C 0 1 Y N N 14.959 69.825 34.007 0.860 -0.651 0.076 C04 5XC 4 5XC C05 C2 C 0 1 Y N N 14.346 70.111 35.221 1.100 0.725 0.061 C05 5XC 5 5XC C06 C3 C 0 1 Y N N 15.226 68.495 33.654 -0.436 -1.125 0.048 C06 5XC 6 5XC C07 C4 C 0 1 N N N 14.733 72.045 34.141 3.039 -0.326 -0.284 C07 5XC 7 5XC C08 C5 C 0 1 Y N N 13.994 69.062 36.096 0.036 1.618 0.019 C08 5XC 8 5XC C09 C6 C 0 1 Y N N 14.877 67.457 34.523 -1.508 -0.225 0.005 C09 5XC 9 5XC C10 C7 C 0 1 Y N N 14.259 67.742 35.745 -1.259 1.152 -0.008 C10 5XC 10 5XC C11 C8 C 0 1 N N N 15.167 66.014 34.132 -2.889 -0.725 -0.025 C11 5XC 11 5XC H2 H2 H 0 1 N N N 15.702 68.272 32.710 -0.623 -2.189 0.059 H2 5XC 12 5XC H3 H3 H 0 1 N N N 15.560 72.724 34.396 3.977 -0.483 0.249 H3 5XC 13 5XC H4 H4 H 0 1 N N N 13.518 69.284 37.040 0.227 2.681 0.008 H4 5XC 14 5XC H5 H5 H 0 1 N N N 13.988 66.939 36.415 -2.083 1.850 -0.041 H5 5XC 15 5XC H6 H6 H 0 1 N N N 14.934 65.138 34.720 -3.079 -1.788 -0.014 H6 5XC 16 5XC H1 H1 H 0 1 N N N 13.950 72.605 33.609 3.198 -0.364 -1.361 H1 5XC 17 # 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 5XC O03 C11 DOUB N N 1 5XC O01 C04 SING N N 2 5XC O01 C07 SING N N 3 5XC C06 C04 DOUB Y N 4 5XC C06 C09 SING Y N 5 5XC C04 C05 SING Y N 6 5XC C11 C09 SING N N 7 5XC C07 O02 SING N N 8 5XC C09 C10 DOUB Y N 9 5XC C05 O02 SING N N 10 5XC C05 C08 DOUB Y N 11 5XC C10 C08 SING Y N 12 5XC C06 H2 SING N N 13 5XC C07 H3 SING N N 14 5XC C08 H4 SING N N 15 5XC C10 H5 SING N N 16 5XC C11 H6 SING N N 17 5XC C07 H1 SING N N 18 # 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 5XC InChI InChI 1.03 "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2" 5XC InChIKey InChI 1.03 SATCULPHIDQDRE-UHFFFAOYSA-N 5XC SMILES_CANONICAL CACTVS 3.385 O=Cc1ccc2OCOc2c1 5XC SMILES CACTVS 3.385 O=Cc1ccc2OCOc2c1 5XC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C=O)OCO2" 5XC SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C=O)OCO2" # 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 5XC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 1,3-benzodioxole-5-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5XC "Create component" 2015-12-18 RCSB 5XC "Initial release" 2016-06-08 RCSB #