data_QPT # _chem_comp.id QPT _chem_comp.name carboplatin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 O4 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2011-09-28 _chem_comp.pdbx_modified_date 2012-04-20 _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 371.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QPT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3TXH _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 QPT N2 N2 N 1 1 N N N -10.814 -12.916 -9.197 1.987 -0.289 1.770 N2 QPT 1 QPT PT1 PT1 PT 0 0 N N N -11.666 -11.250 -8.324 1.003 0.028 -0.047 PT1 QPT 2 QPT N1 N1 N 1 1 N N N -11.430 -12.240 -6.499 2.383 0.395 -1.572 N1 QPT 3 QPT H1 H1 H 0 1 N N N -10.760 -12.783 -10.187 2.528 0.530 2.006 H1 QPT 4 QPT H2 H2 H 0 1 N N N -9.895 -13.052 -8.828 1.308 -0.464 2.494 H2 QPT 5 QPT H3 H3 H 0 1 N N N -11.776 -11.663 -5.759 2.998 -0.399 -1.667 H3 QPT 6 QPT H4 H4 H 0 1 N N N -11.941 -13.099 -6.518 1.892 0.545 -2.441 H4 QPT 7 QPT O2 O2 O 0 1 N N N ? ? ? -0.163 -1.562 -0.510 O2 QPT 8 QPT O1 O1 O 0 1 N N N ? ? ? -0.305 1.567 0.113 O1 QPT 9 QPT C1 C1 C 0 1 N N N ? ? ? -1.501 1.099 0.605 C1 QPT 10 QPT C2 C2 C 0 1 N N N ? ? ? -1.387 -1.424 0.103 C2 QPT 11 QPT C3 C3 C 0 1 N N N ? ? ? -2.118 -0.106 -0.059 C3 QPT 12 QPT O4 O4 O 0 1 N N N ? ? ? -2.042 1.638 1.541 O4 QPT 13 QPT O3 O3 O 0 1 N N N ? ? ? -1.862 -2.325 0.753 O3 QPT 14 QPT C5 C5 C 0 1 N N N ? ? ? -3.624 -0.229 0.232 C5 QPT 15 QPT C6 C6 C 0 1 N N N ? ? ? -3.855 0.677 -0.988 C6 QPT 16 QPT C7 C7 C 0 1 N N N ? ? ? -2.507 0.167 -1.523 C7 QPT 17 QPT H5 H5 H 0 1 N N N ? ? ? -4.012 -1.240 0.105 H5 QPT 18 QPT H6 H6 H 0 1 N N N ? ? ? -3.925 0.225 1.177 H6 QPT 19 QPT H7 H7 H 0 1 N N N ? ? ? -4.708 0.379 -1.598 H7 QPT 20 QPT H8 H8 H 0 1 N N N ? ? ? -3.856 1.741 -0.748 H8 QPT 21 QPT H9 H9 H 0 1 N N N ? ? ? -1.905 0.942 -1.998 H9 QPT 22 QPT H10 H10 H 0 1 N N N ? ? ? -2.591 -0.736 -2.128 H10 QPT 23 QPT H11 H11 H 0 1 N N N -11.375 -13.720 -8.999 2.601 -1.085 1.685 H11 QPT 24 QPT H12 H12 H 0 1 N N N -10.460 -12.432 -6.347 2.925 1.215 -1.345 H12 QPT 25 # 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 QPT N2 PT1 SING N N 1 QPT PT1 N1 SING N N 2 QPT N2 H1 SING N N 3 QPT N2 H2 SING N N 4 QPT N1 H3 SING N N 5 QPT N1 H4 SING N N 6 QPT PT1 O2 SING N N 7 QPT PT1 O1 SING N N 8 QPT O1 C1 SING N N 9 QPT O2 C2 SING N N 10 QPT C1 C3 SING N N 11 QPT C1 O4 DOUB N N 12 QPT C2 O3 DOUB N N 13 QPT C2 C3 SING N N 14 QPT C3 C7 SING N N 15 QPT C3 C5 SING N N 16 QPT C5 C6 SING N N 17 QPT C6 C7 SING N N 18 QPT C5 H5 SING N N 19 QPT C5 H6 SING N N 20 QPT C6 H7 SING N N 21 QPT C6 H8 SING N N 22 QPT C7 H9 SING N N 23 QPT C7 H10 SING N N 24 QPT N2 H11 SING N N 25 QPT N1 H12 SING N N 26 # 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 QPT InChI InChI 1.03 "InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+4/p-2" QPT InChIKey InChI 1.03 BHKICZDKIIDMNR-UHFFFAOYSA-L QPT SMILES_CANONICAL CACTVS 3.370 "N|[Pt]1(|N)OC(=O)C2(CCC2)C(=O)O1" QPT SMILES CACTVS 3.370 "N|[Pt]1(|N)OC(=O)C2(CCC2)C(=O)O1" QPT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CC2(C1)C(=O)O[Pt](OC2=O)([NH3+])[NH3+]" QPT SMILES "OpenEye OEToolkits" 1.7.2 "C1CC2(C1)C(=O)O[Pt](OC2=O)([NH3+])[NH3+]" # 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 QPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[7-azaniumyl-5,9-bis(oxidanylidene)-6,8-dioxa-7$l^{4}-platinaspiro[3.5]nonan-7-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QPT "Create component" 2011-09-28 RCSB QPT "Other modification" 2011-09-28 RCSB #