data_MZZ # _chem_comp.id MZZ _chem_comp.name "(4-aminophenyl)-imidazol-1-yl-methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2011-04-21 _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 187.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZZ _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 3RKE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MZZ C1 C1 C 0 1 Y N N 5.798 2.682 27.204 -3.140 0.388 -0.044 C1 MZZ 1 MZZ C2 C2 C 0 1 Y N N 5.528 2.381 28.457 -2.817 -0.876 -0.531 C2 MZZ 2 MZZ C3 C3 C 0 1 Y N N 4.702 2.938 29.300 -1.527 -1.333 -0.454 C3 MZZ 3 MZZ C4 C4 C 0 1 Y N N 4.019 3.971 28.917 -0.534 -0.527 0.113 C4 MZZ 4 MZZ C5 C5 C 0 1 Y N N 4.270 4.305 27.654 -0.861 0.742 0.600 C5 MZZ 5 MZZ C6 C6 C 0 1 Y N N 5.143 3.684 26.880 -2.154 1.193 0.521 C6 MZZ 6 MZZ N7 N7 N 0 1 N N N 6.855 1.923 26.285 -4.448 0.851 -0.128 N7 MZZ 7 MZZ C8 C8 C 0 1 N N N 3.104 4.588 29.937 0.854 -1.015 0.197 C8 MZZ 8 MZZ N9 N9 N 0 1 Y N N 1.746 4.860 29.946 1.880 -0.162 0.013 N9 MZZ 9 MZZ O12 O12 O 0 1 N N N 3.803 4.829 31.137 1.072 -2.187 0.432 O12 MZZ 10 MZZ C17 C17 C 0 1 Y N N 1.166 5.352 30.967 3.217 -0.482 -0.009 C17 MZZ 11 MZZ C18 C18 C 0 1 Y N N -0.174 5.515 30.575 3.888 0.664 -0.218 C18 MZZ 12 MZZ N19 N19 N 0 1 Y N N -0.284 5.116 29.332 2.996 1.662 -0.321 N19 MZZ 13 MZZ C20 C20 C 0 1 Y N N 0.993 4.715 28.961 1.791 1.183 -0.191 C20 MZZ 14 MZZ H2 H2 H 0 1 N N N 6.078 1.539 28.850 -3.585 -1.498 -0.968 H2 MZZ 15 MZZ H3 H3 H 0 1 N N N 4.589 2.545 30.300 -1.278 -2.314 -0.831 H3 MZZ 16 MZZ H5 H5 H 0 1 N N N 3.725 5.137 27.234 -0.097 1.367 1.039 H5 MZZ 17 MZZ H6 H6 H 0 1 N N N 5.298 4.080 25.887 -2.407 2.173 0.896 H6 MZZ 18 MZZ HN7 HN7 H 0 1 N N N 6.872 2.344 25.378 -5.135 0.293 -0.525 HN7 MZZ 19 MZZ HN7A HN7A H 0 0 N N N 7.763 1.987 26.699 -4.674 1.731 0.210 HN7A MZZ 20 MZZ H17 H17 H 0 1 N N N 1.607 5.591 31.924 3.645 -1.465 0.117 H17 MZZ 21 MZZ H18 H18 H 0 1 N N N -0.973 5.901 31.191 4.961 0.765 -0.290 H18 MZZ 22 MZZ H20 H20 H 0 1 N N N 1.284 4.343 27.990 0.876 1.755 -0.234 H20 MZZ 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 MZZ C1 C2 DOUB Y N 1 MZZ C1 C6 SING Y N 2 MZZ C1 N7 SING N N 3 MZZ C2 C3 SING Y N 4 MZZ C3 C4 DOUB Y N 5 MZZ C4 C5 SING Y N 6 MZZ C4 C8 SING N N 7 MZZ C5 C6 DOUB Y N 8 MZZ C8 N9 SING N N 9 MZZ C8 O12 DOUB N N 10 MZZ N9 C17 SING Y N 11 MZZ N9 C20 SING Y N 12 MZZ C17 C18 DOUB Y N 13 MZZ C18 N19 SING Y N 14 MZZ N19 C20 DOUB Y N 15 MZZ C2 H2 SING N N 16 MZZ C3 H3 SING N N 17 MZZ C5 H5 SING N N 18 MZZ C6 H6 SING N N 19 MZZ N7 HN7 SING N N 20 MZZ N7 HN7A SING N N 21 MZZ C17 H17 SING N N 22 MZZ C18 H18 SING N N 23 MZZ C20 H20 SING N N 24 # 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 MZZ SMILES ACDLabs 12.01 "O=C(c1ccc(N)cc1)n2ccnc2" MZZ SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(cc1)C(=O)n2ccnc2" MZZ SMILES CACTVS 3.370 "Nc1ccc(cc1)C(=O)n2ccnc2" MZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C(=O)n2ccnc2)N" MZZ SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C(=O)n2ccnc2)N" MZZ InChI InChI 1.03 "InChI=1S/C10H9N3O/c11-9-3-1-8(2-4-9)10(14)13-6-5-12-7-13/h1-7H,11H2" MZZ InChIKey InChI 1.03 HFAQMYBPGXYUBH-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 MZZ "SYSTEMATIC NAME" ACDLabs 12.01 "(4-aminophenyl)(1H-imidazol-1-yl)methanone" MZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(4-aminophenyl)-imidazol-1-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZZ "Create component" 2011-04-21 PDBJ MZZ "Modify aromatic_flag" 2011-06-04 RCSB MZZ "Modify descriptor" 2011-06-04 RCSB #