data_73M # _chem_comp.id 73M _chem_comp.name "bis(azanyl)-chloranyl-oxidanyl-platinum" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Cl H5 N2 O Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2016-12-02 _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 279.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73M _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 5L4R _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 73M N1 N1 N 0 1 N Y N 37.959 -17.177 -2.802 -0.920 1.136 1.584 N1 73M 1 73M N2 N2 N 0 1 N Y N 36.382 -18.811 -0.594 -0.845 -1.979 0.192 N2 73M 2 73M O2 O1 O 0 1 N Y N 38.403 -18.718 1.171 -0.833 0.751 -1.732 O2 73M 3 73M PT1 PT1 PT 0 0 N N N 38.239 -17.950 -0.866 -0.180 -0.007 -0.001 PT1 73M 4 73M CL1 CL1 CL 0 0 N Y N 40.054 -16.909 -0.546 2.180 0.034 0.035 CL1 73M 5 73M H1 H1 H 0 1 N N N 38.792 -16.711 -3.099 -0.561 2.078 1.550 H1 73M 6 73M H2 H2 H 0 1 N N N 37.753 -17.925 -3.433 -1.929 1.134 1.591 H2 73M 7 73M H3 H3 H 0 1 N N N 36.342 -19.239 0.309 -0.554 -2.537 -0.596 H3 73M 8 73M H4 H4 H 0 1 N N N 35.675 -18.107 -0.661 -0.527 -2.385 1.059 H4 73M 9 73M H5 H5 H 0 1 N N N 39.275 -19.069 1.308 -0.562 1.666 -1.889 H5 73M 10 # 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 73M N1 PT1 SING N N 1 73M PT1 N2 SING N N 2 73M PT1 CL1 SING N N 3 73M PT1 O2 SING N N 4 73M N1 H1 SING N N 5 73M N1 H2 SING N N 6 73M N2 H3 SING N N 7 73M N2 H4 SING N N 8 73M O2 H5 SING N N 9 # 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 73M InChI InChI 1.03 InChI=1S/ClH.2H2N.H2O.Pt/h1H;3*1H2;/q;2*-1;;+4/p-2 73M InChIKey InChI 1.03 DOKMFIMZADYDDQ-UHFFFAOYSA-L 73M SMILES_CANONICAL CACTVS 3.385 "N[Pt@@](N)(O)Cl" 73M SMILES CACTVS 3.385 "N[Pt](N)(O)Cl" 73M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "N[Pt](N)(O)Cl" 73M SMILES "OpenEye OEToolkits" 2.0.5 "N[Pt](N)(O)Cl" # 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 73M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "bis(azanyl)-chloranyl-oxidanyl-platinum" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73M "Create component" 2016-08-19 EBI 73M "Modify leaving atom flag" 2016-08-19 EBI 73M "Initial release" 2016-12-07 RCSB #