data_2MN # _chem_comp.id 2MN _chem_comp.name Metronidazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-16 _chem_comp.pdbx_modified_date 2017-03-17 _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 171.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2MN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W3R _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 2MN OHD OHD O 0 1 N N N -10.197 14.913 2.573 2.859 -2.123 -0.215 OHD 2MN 1 2MN CB6 CB6 C 0 1 N N N -11.331 15.406 2.077 1.905 -1.133 -0.603 CB6 2MN 2 2MN CB5 CB5 C 0 1 N N N -11.532 16.648 2.087 1.266 -0.524 0.646 CB5 2MN 3 2MN NC1 NC1 N 0 1 Y N N -10.613 17.491 1.756 0.288 0.492 0.249 NC1 2MN 4 2MN CC3 CC3 C 0 1 Y N N -10.043 17.597 0.561 0.528 1.808 0.068 CC3 2MN 5 2MN CA5 CA5 C 0 1 N N N -10.167 16.950 -0.761 1.862 2.489 0.238 CA5 2MN 6 2MN NC4 NC4 N 0 1 Y N N -9.102 18.569 0.568 -0.585 2.392 -0.284 NC4 2MN 7 2MN CC5 CC5 C 0 1 Y N N -9.084 19.077 1.819 -1.566 1.480 -0.334 CC5 2MN 8 2MN CC2 CC2 C 0 1 Y N N -10.040 18.390 2.560 -1.042 0.285 -0.001 CC2 2MN 9 2MN NO NO N 1 1 N N N -10.290 18.644 3.875 -1.764 -1.005 0.075 NO 2MN 10 2MN OB OB O 0 1 N N N -11.143 17.992 4.455 -2.955 -1.052 -0.179 OB 2MN 11 2MN OA OA O -1 1 N N N -9.658 19.519 4.463 -1.168 -2.019 0.392 OA 2MN 12 2MN HHD HHD H 0 1 N N N -10.045 13.975 2.565 3.238 -2.481 -1.030 HHD 2MN 13 2MN HB6 HB6 H 0 1 N N N -12.187 14.906 2.587 2.406 -0.350 -1.173 HB6 2MN 14 2MN H6 H6 H 0 1 N N N -11.449 15.037 1.031 1.133 -1.593 -1.219 H6 2MN 15 2MN HB5 HB5 H 0 1 N N N -12.426 16.853 1.453 0.765 -1.307 1.216 HB5 2MN 16 2MN H5 H5 H 0 1 N N N -11.898 16.925 3.103 2.038 -0.063 1.262 H5 2MN 17 2MN HA51 1HA5 H 0 0 N N N -9.689 17.039 -1.764 1.966 2.833 1.267 HA51 2MN 18 2MN HA52 2HA5 H 0 0 N N N -11.250 17.072 -0.994 2.661 1.785 0.008 HA52 2MN 19 2MN HA53 3HA5 H 0 0 N N N -10.033 15.870 -0.520 1.923 3.342 -0.438 HA53 2MN 20 2MN HC5 HC5 H 0 1 N N N -8.432 19.887 2.186 -2.597 1.670 -0.596 HC5 2MN 21 # 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 2MN OHD CB6 SING N N 1 2MN OHD HHD SING N N 2 2MN CB6 CB5 SING N N 3 2MN CB6 HB6 SING N N 4 2MN CB6 H6 SING N N 5 2MN CB5 NC1 SING N N 6 2MN CB5 HB5 SING N N 7 2MN CB5 H5 SING N N 8 2MN NC1 CC3 SING Y N 9 2MN NC1 CC2 SING Y N 10 2MN CC3 CA5 SING N N 11 2MN CC3 NC4 DOUB Y N 12 2MN CA5 HA51 SING N N 13 2MN CA5 HA52 SING N N 14 2MN CA5 HA53 SING N N 15 2MN NC4 CC5 SING Y N 16 2MN CC5 CC2 DOUB Y N 17 2MN CC5 HC5 SING N N 18 2MN CC2 NO SING N N 19 2MN NO OB DOUB N N 20 2MN NO OA SING N N 21 # 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 2MN SMILES ACDLabs 10.04 "[O-][N+](=O)c1cnc(n1CCO)C" 2MN SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(n1CCO)[N+]([O-])=O" 2MN SMILES CACTVS 3.341 "Cc1ncc(n1CCO)[N+]([O-])=O" 2MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(n1CCO)[N+](=O)[O-]" 2MN SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ncc(n1CCO)[N+](=O)[O-]" 2MN InChI InChI 1.03 "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" 2MN InChIKey InChI 1.03 VAOCPAMSLUNLGC-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 2MN "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol" 2MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methyl-5-nitro-imidazol-1-yl)ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2MN "Create component" 2004-07-16 EBI 2MN "Modify descriptor" 2011-06-04 RCSB 2MN "Modify name" 2017-03-17 EBI #