data_93K # _chem_comp.id 93K _chem_comp.name "3,4-bis(azanyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 151.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93K _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 5NOY _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 93K C1 C1 C 0 1 Y N N -3.109 21.275 -7.248 0.886 -0.082 -0.000 C1 93K 1 93K C2 C2 C 0 1 Y N N -3.213 19.893 -7.172 0.396 -1.390 0.000 C2 93K 2 93K C3 C3 C 0 1 Y N N -4.325 19.250 -7.703 -0.963 -1.618 0.000 C3 93K 3 93K C4 C4 C 0 1 Y N N -5.308 19.986 -8.354 -1.850 -0.549 -0.000 C4 93K 4 93K C5 C5 C 0 1 Y N N -5.205 21.367 -8.430 -1.367 0.763 -0.001 C5 93K 5 93K C6 C6 C 0 1 Y N N -4.099 22.012 -7.886 -0.005 0.996 0.006 C6 93K 6 93K O O1 O 0 1 N N N -1.832 23.183 -6.739 2.766 1.301 -0.001 O 93K 7 93K C C7 C 0 1 N N N -1.949 21.976 -6.606 2.341 0.162 -0.001 C 93K 8 93K N N1 N 0 1 N N N -1.073 21.258 -5.904 3.198 -0.877 -0.001 N 93K 9 93K N2 N2 N 0 1 N N N -6.189 22.089 -9.019 -2.262 1.839 -0.002 N2 93K 10 93K N1 N3 N 0 1 N N N -6.347 19.351 -8.949 -3.224 -0.784 -0.001 N1 93K 11 93K H1 H1 H 0 1 N N N -2.430 19.317 -6.700 1.083 -2.224 0.000 H1 93K 12 93K H2 H2 H 0 1 N N N -4.425 18.179 -7.610 -1.339 -2.631 0.000 H2 93K 13 93K H3 H3 H 0 1 N N N -4.010 23.086 -7.960 0.371 2.009 0.005 H3 93K 14 93K H4 H4 H 0 1 N N N -0.293 21.707 -5.468 2.859 -1.786 -0.001 H4 93K 15 93K H5 H5 H 0 1 N N N -1.196 20.270 -5.813 4.155 -0.717 -0.001 H5 93K 16 93K H6 H6 H 0 1 N N N -5.955 23.061 -8.987 -3.218 1.675 -0.002 H6 93K 17 93K H7 H7 H 0 1 N N N -6.289 21.802 -9.972 -1.926 2.749 -0.002 H7 93K 18 93K H8 H8 H 0 1 N N N -6.267 18.366 -8.797 -3.560 -1.694 -0.001 H8 93K 19 93K H9 H9 H 0 1 N N N -7.207 19.680 -8.558 -3.843 -0.038 -0.001 H9 93K 20 # 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 93K N2 C5 SING N N 1 93K N1 C4 SING N N 2 93K C5 C4 DOUB Y N 3 93K C5 C6 SING Y N 4 93K C4 C3 SING Y N 5 93K C6 C1 DOUB Y N 6 93K C3 C2 DOUB Y N 7 93K C1 C2 SING Y N 8 93K C1 C SING N N 9 93K O C DOUB N N 10 93K C N SING N N 11 93K C2 H1 SING N N 12 93K C3 H2 SING N N 13 93K C6 H3 SING N N 14 93K N H4 SING N N 15 93K N H5 SING N N 16 93K N2 H6 SING N N 17 93K N2 H7 SING N N 18 93K N1 H8 SING N N 19 93K N1 H9 SING N N 20 # 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 93K InChI InChI 1.03 "InChI=1S/C7H9N3O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H2,10,11)" 93K InChIKey InChI 1.03 RGJXMMUQTCONEI-UHFFFAOYSA-N 93K SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(N)c(N)c1" 93K SMILES CACTVS 3.385 "NC(=O)c1ccc(N)c(N)c1" 93K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)N)N)N" 93K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)N)N)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 93K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4-bis(azanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93K "Create component" 2017-04-13 EBI 93K "Initial release" 2017-07-12 RCSB #