data_BPT # _chem_comp.id BPT _chem_comp.name "BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPLEX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H24 Cl2 N6 Pt2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1,1/T,T _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 617.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPT _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 1AU6 _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 BPT PT1 PT1 PT 0 0 N N N -9.023 -5.704 -13.730 ? ? ? PT1 BPT 1 BPT CL1 CL1 CL 0 0 N N N -7.784 -6.848 -14.781 ? ? ? CL1 BPT 2 BPT N1 N1 N 0 1 N N N -10.255 -4.534 -12.682 ? ? ? N1 BPT 3 BPT C1 C1 C 0 1 N N N -10.559 -3.317 -13.422 ? ? ? C1 BPT 4 BPT C2 C2 C 0 1 N N N -11.193 -2.320 -12.372 ? ? ? C2 BPT 5 BPT C3 C3 C 0 1 N N N -11.799 -0.931 -12.921 ? ? ? C3 BPT 6 BPT C4 C4 C 0 1 N N N -10.805 0.222 -13.356 ? ? ? C4 BPT 7 BPT N2 N2 N 0 1 N N N -11.640 1.383 -13.627 ? ? ? N2 BPT 8 BPT PT2 PT2 PT 0 0 N N N -10.614 2.767 -14.638 ? ? ? PT2 BPT 9 BPT N3 N3 N 0 1 N N N -7.598 -4.304 -13.629 ? ? ? N3 BPT 10 BPT N4 N4 N 0 1 N N N -10.460 -7.110 -13.837 ? ? ? N4 BPT 11 BPT N5 N5 N 0 1 N N N -10.431 1.507 -16.183 ? ? ? N5 BPT 12 BPT N6 N6 N 0 1 N N N -10.797 4.030 -13.083 ? ? ? N6 BPT 13 BPT CL2 CL2 CL 0 0 N N N -9.585 4.124 -15.661 ? ? ? CL2 BPT 14 BPT HN11 HN11 H 0 0 N N N -11.105 -5.030 -12.501 ? ? ? HN11 BPT 15 BPT HN12 HN12 H 0 0 N N N -9.820 -4.291 -11.815 ? ? ? HN12 BPT 16 BPT HC11 HC11 H 0 0 N N N -9.640 -2.889 -13.850 ? ? ? HC11 BPT 17 BPT HC12 HC12 H 0 0 N N N -11.275 -3.529 -14.230 ? ? ? HC12 BPT 18 BPT HC21 HC21 H 0 0 N N N -12.009 -2.855 -11.864 ? ? ? HC21 BPT 19 BPT HC22 HC22 H 0 0 N N N -10.408 -2.070 -11.643 ? ? ? HC22 BPT 20 BPT HC31 HC31 H 0 0 N N N -12.416 -1.173 -13.799 ? ? ? HC31 BPT 21 BPT HC32 HC32 H 0 0 N N N -12.439 -0.522 -12.125 ? ? ? HC32 BPT 22 BPT HC41 HC41 H 0 0 N N N -10.095 0.442 -12.545 ? ? ? HC41 BPT 23 BPT HC42 HC42 H 0 0 N N N -10.251 -0.071 -14.260 ? ? ? HC42 BPT 24 BPT HN21 HN21 H 0 0 N N N -12.431 1.099 -14.169 ? ? ? HN21 BPT 25 BPT HN22 HN22 H 0 0 N N N -11.952 1.773 -12.761 ? ? ? HN22 BPT 26 BPT HN31 HN31 H 0 0 N N N -7.938 -3.518 -13.113 ? ? ? HN31 BPT 27 BPT HN32 HN32 H 0 0 N N N -6.793 -4.680 -13.171 ? ? ? HN32 BPT 28 BPT HN33 HN33 H 0 0 N N N -7.350 -4.014 -14.553 ? ? ? HN33 BPT 29 BPT HN41 HN41 H 0 0 N N N -11.276 -6.791 -13.355 ? ? ? HN41 BPT 30 BPT HN42 HN42 H 0 0 N N N -10.685 -7.284 -14.796 ? ? ? HN42 BPT 31 BPT HN43 HN43 H 0 0 N N N -10.132 -7.954 -13.413 ? ? ? HN43 BPT 32 BPT HN51 HN51 H 0 0 N N N -9.916 1.951 -16.917 ? ? ? HN51 BPT 33 BPT HN52 HN52 H 0 0 N N N -9.946 0.684 -15.886 ? ? ? HN52 BPT 34 BPT HN53 HN53 H 0 0 N N N -11.339 1.256 -16.518 ? ? ? HN53 BPT 35 BPT HN61 HN61 H 0 0 N N N -10.343 4.894 -13.300 ? ? ? HN61 BPT 36 BPT HN62 HN62 H 0 0 N N N -11.766 4.198 -12.903 ? ? ? HN62 BPT 37 BPT HN63 HN63 H 0 0 N N N -10.373 3.625 -12.273 ? ? ? HN63 BPT 38 # 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 BPT PT1 CL1 SING N N 1 BPT PT1 N1 SING N N 2 BPT PT1 N3 SING N N 3 BPT PT1 N4 SING N N 4 BPT N1 C1 SING N N 5 BPT N1 HN11 SING N N 6 BPT N1 HN12 SING N N 7 BPT C1 C2 SING N N 8 BPT C1 HC11 SING N N 9 BPT C1 HC12 SING N N 10 BPT C2 C3 SING N N 11 BPT C2 HC21 SING N N 12 BPT C2 HC22 SING N N 13 BPT C3 C4 SING N N 14 BPT C3 HC31 SING N N 15 BPT C3 HC32 SING N N 16 BPT C4 N2 SING N N 17 BPT C4 HC41 SING N N 18 BPT C4 HC42 SING N N 19 BPT N2 PT2 SING N N 20 BPT N2 HN21 SING N N 21 BPT N2 HN22 SING N N 22 BPT PT2 N5 SING N N 23 BPT PT2 N6 SING N N 24 BPT PT2 CL2 SING N N 25 BPT N3 HN31 SING N N 26 BPT N3 HN32 SING N N 27 BPT N3 HN33 SING N N 28 BPT N4 HN41 SING N N 29 BPT N4 HN42 SING N N 30 BPT N4 HN43 SING N N 31 BPT N5 HN51 SING N N 32 BPT N5 HN52 SING N N 33 BPT N5 HN53 SING N N 34 BPT N6 HN61 SING N N 35 BPT N6 HN62 SING N N 36 BPT N6 HN63 SING N N 37 # 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 BPT InChI InChI 1.06 InChI=1S/C4H12N2.2ClH.4H3N.2Pt/c5-3-1-2-4-6;;;;;;;;/h1-6H2;2*1H;4*1H3;;/q;;;;;;;2*+1/p-2 BPT InChIKey InChI 1.06 IVVNZXXPAYQGSH-UHFFFAOYSA-L BPT SMILES_CANONICAL CACTVS 3.385 "N.N.N.N.NCCCCN.Cl[Pt].Cl[Pt]" BPT SMILES CACTVS 3.385 "N.N.N.N.NCCCCN.Cl[Pt].Cl[Pt]" BPT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC[NH2][Pt]([NH3])([NH3])Cl)C[NH2][Pt]([NH3])([NH3])Cl" BPT SMILES "OpenEye OEToolkits" 2.0.7 "C(CC[NH2][Pt]([NH3])([NH3])Cl)C[NH2][Pt]([NH3])([NH3])Cl" # _pdbx_chem_comp_identifier.comp_id BPT _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 "chloranyl-[4-[(chloranyl-bis($l^{4}-azanyl)platinio)-$l^{4}-azanyl]butyl-$l^{4}-azanyl]-bis($l^{4}-azanyl)platinum" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BPT _pdbx_chem_comp_synonyms.name 1,1/T,T _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BPT "Modify synonyms" 2020-06-11 PDBE BPT "Modify descriptor" 2023-09-23 RCSB #