data_A71 # _chem_comp.id A71 _chem_comp.name "(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H25 N5 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-10 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 362.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A71 _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 Y _chem_comp.pdbx_model_coordinates_db_code 2DYW _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 A71 N1 N1 N 0 1 N N N -4.150 16.280 3.502 ? ? ? N1 A71 1 A71 C2 C2 C 0 1 N N N -4.724 17.280 4.470 ? ? ? C2 A71 2 A71 C3 C3 C 0 1 N N N -4.852 18.637 3.738 ? ? ? C3 A71 3 A71 C4 C4 C 0 1 N N N -5.107 19.778 4.744 ? ? ? C4 A71 4 A71 C5 C5 C 0 1 N N N -3.846 20.622 5.002 ? ? ? C5 A71 5 A71 C6 C6 C 0 1 N N N -4.047 21.748 6.043 ? ? ? C6 A71 6 A71 C7 C7 C 0 1 N N N -2.689 22.217 6.601 ? ? ? C7 A71 7 A71 N8 N8 N 0 1 N N N -2.157 23.238 5.658 ? ? ? N8 A71 8 A71 N9 N9 N 0 1 N N N -4.045 24.162 3.786 ? ? ? N9 A71 9 A71 N10 N10 N 0 1 N N N -2.671 25.452 7.239 ? ? ? N10 A71 10 A71 PT PT PT 0 0 N N N -3.363 24.809 5.500 ? ? ? PT A71 11 A71 N11 N11 N 0 1 N N N -4.464 26.455 5.349 ? ? ? N11 A71 12 A71 HN11 HN11 H 0 0 N N N -4.058 15.393 3.954 ? ? ? HN11 A71 13 A71 HN12 HN12 H 0 0 N N N -4.760 16.191 2.714 ? ? ? HN12 A71 14 A71 H21 H21 H 0 1 N N N -5.715 16.944 4.809 ? ? ? H21 A71 15 A71 H22 H22 H 0 1 N N N -4.056 17.386 5.337 ? ? ? H22 A71 16 A71 H31 H31 H 0 1 N N N -3.920 18.841 3.190 ? ? ? H31 A71 17 A71 H32 H32 H 0 1 N N N -5.691 18.587 3.029 ? ? ? H32 A71 18 A71 H41 H41 H 0 1 N N N -5.895 20.433 4.344 ? ? ? H41 A71 19 A71 H42 H42 H 0 1 N N N -5.442 19.341 5.697 ? ? ? H42 A71 20 A71 H51 H51 H 0 1 N N N -3.050 19.954 5.364 ? ? ? H51 A71 21 A71 H52 H52 H 0 1 N N N -3.536 21.081 4.051 ? ? ? H52 A71 22 A71 H61 H61 H 0 1 N N N -4.554 22.598 5.563 ? ? ? H61 A71 23 A71 H62 H62 H 0 1 N N N -4.667 21.370 6.870 ? ? ? H62 A71 24 A71 H71 H71 H 0 1 N N N -2.824 22.659 7.599 ? ? ? H71 A71 25 A71 H72 H72 H 0 1 N N N -1.994 21.367 6.667 ? ? ? H72 A71 26 A71 HN81 HN81 H 0 0 N N N -1.265 23.548 5.988 ? ? ? HN81 A71 27 A71 HN82 HN82 H 0 0 N N N -2.052 22.820 4.756 ? ? ? HN82 A71 28 A71 HN91 HN91 H 0 0 N N N -4.727 24.803 3.435 ? ? ? HN91 A71 29 A71 HN92 HN92 H 0 0 N N N -3.291 24.088 3.134 ? ? ? HN92 A71 30 A71 HN93 HN93 H 0 0 N N N -4.466 23.264 3.913 ? ? ? HN93 A71 31 A71 H101 H101 H 0 0 N N N -3.118 26.314 7.478 ? ? ? H101 A71 32 A71 H102 H102 H 0 0 N N N -2.861 24.771 7.946 ? ? ? H102 A71 33 A71 H103 H103 H 0 0 N N N -1.684 25.596 7.172 ? ? ? H103 A71 34 A71 H111 H111 H 0 0 N N N -5.429 26.205 5.271 ? ? ? H111 A71 35 A71 H112 H112 H 0 0 N N N -4.331 27.020 6.163 ? ? ? H112 A71 36 A71 H113 H113 H 0 0 N N N -4.186 26.969 4.537 ? ? ? H113 A71 37 # 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 A71 N1 HN11 SING N N 1 A71 N1 HN12 SING N N 2 A71 N1 C2 SING N N 3 A71 C2 H21 SING N N 4 A71 C2 H22 SING N N 5 A71 C2 C3 SING N N 6 A71 C3 H31 SING N N 7 A71 C3 H32 SING N N 8 A71 C3 C4 SING N N 9 A71 C4 H41 SING N N 10 A71 C4 H42 SING N N 11 A71 C4 C5 SING N N 12 A71 C5 H51 SING N N 13 A71 C5 H52 SING N N 14 A71 C5 C6 SING N N 15 A71 C6 H61 SING N N 16 A71 C6 H62 SING N N 17 A71 C6 C7 SING N N 18 A71 C7 H71 SING N N 19 A71 C7 H72 SING N N 20 A71 C7 N8 SING N N 21 A71 N8 HN81 SING N N 22 A71 N8 HN82 SING N N 23 A71 N8 PT SING N N 24 A71 N9 PT SING N N 25 A71 N9 HN91 SING N N 26 A71 N9 HN92 SING N N 27 A71 N9 HN93 SING N N 28 A71 N10 PT SING N N 29 A71 N10 H101 SING N N 30 A71 N10 H102 SING N N 31 A71 N10 H103 SING N N 32 A71 PT N11 SING N N 33 A71 N11 H111 SING N N 34 A71 N11 H112 SING N N 35 A71 N11 H113 SING N N 36 # 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 A71 InChI InChI 1.06 InChI=1S/C6H16N2.3H3N.Pt/c7-5-3-1-2-4-6-8;;;;/h1-8H2;3*1H3; A71 InChIKey InChI 1.06 NPOLTTDVOLLEFB-UHFFFAOYSA-N A71 SMILES_CANONICAL CACTVS 3.385 "N.N.N.[Pt].NCCCCCCN" A71 SMILES CACTVS 3.385 "N.N.N.[Pt].NCCCCCCN" A71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCC[NH2][Pt]([NH3])([NH3])[NH3])CCN" A71 SMILES "OpenEye OEToolkits" 2.0.7 "C(CCC[NH2][Pt]([NH3])([NH3])[NH3])CCN" # _pdbx_chem_comp_identifier.comp_id A71 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(6-azanylhexyl-$l^{4}-azanyl)-tris($l^{4}-azanyl)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 A71 "Create component" 2006-10-10 EBI A71 "Modify descriptor" 2023-09-23 RCSB #