data_A72 # _chem_comp.id A72 _chem_comp.name "TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H36 N4 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 431.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A72 _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 A72 C12 C12 C 0 1 N N N -5.925 26.202 5.051 ? ? ? C12 A72 1 A72 C13 C13 C 0 1 N N N -6.522 25.618 6.335 ? ? ? C13 A72 2 A72 C14 C14 C 0 1 N N N -8.042 25.367 6.388 ? ? ? C14 A72 3 A72 C15 C15 C 0 1 N N N -8.942 26.626 6.375 ? ? ? C15 A72 4 A72 C16 C16 C 0 1 N N N -10.459 26.313 6.464 ? ? ? C16 A72 5 A72 C17 C17 C 0 1 N N N -11.392 27.538 6.491 ? ? ? C17 A72 6 A72 N18 N18 N 0 1 N N N -12.790 27.230 6.886 ? ? ? N18 A72 7 A72 N19 N19 N 0 1 N N N -13.189 29.158 8.893 ? ? ? N19 A72 8 A72 N20 N20 N 0 1 N N N -15.128 28.130 5.629 ? ? ? N20 A72 9 A72 PT PT PT 0 0 N N N -14.019 28.732 7.158 ? ? ? PT A72 10 A72 N21 N21 N 0 1 N N N -15.284 30.200 7.482 ? ? ? N21 A72 11 A72 C22 C22 C 0 1 N N N -14.809 31.466 6.852 ? ? ? C22 A72 12 A72 C23 C23 C 0 1 N N N -16.027 32.373 6.534 ? ? ? C23 A72 13 A72 C24 C24 C 0 1 N N N -16.830 32.916 7.740 ? ? ? C24 A72 14 A72 C25 C25 C 0 1 N N N -18.365 32.898 7.541 ? ? ? C25 A72 15 A72 C26 C26 C 0 1 N N N -19.206 32.913 8.847 ? ? ? C26 A72 16 A72 C27 C27 C 0 1 N N N -19.337 31.503 9.489 ? ? ? C27 A72 17 A72 H121 H121 H 0 0 N N N -4.838 26.320 5.172 ? ? ? H121 A72 18 A72 H122 H122 H 0 0 N N N -6.128 25.522 4.210 ? ? ? H122 A72 19 A72 H123 H123 H 0 0 N N N -6.380 27.183 4.848 ? ? ? H123 A72 20 A72 H131 H131 H 0 0 N N N -6.026 24.652 6.514 ? ? ? H131 A72 21 A72 H132 H132 H 0 0 N N N -6.278 26.313 7.152 ? ? ? H132 A72 22 A72 H141 H141 H 0 0 N N N -8.312 24.752 5.516 ? ? ? H141 A72 23 A72 H142 H142 H 0 0 N N N -8.258 24.809 7.311 ? ? ? H142 A72 24 A72 H151 H151 H 0 0 N N N -8.667 27.257 7.233 ? ? ? H151 A72 25 A72 H152 H152 H 0 0 N N N -8.756 27.176 5.441 ? ? ? H152 A72 26 A72 H161 H161 H 0 0 N N N -10.730 25.701 5.591 ? ? ? H161 A72 27 A72 H162 H162 H 0 0 N N N -10.632 25.736 7.384 ? ? ? H162 A72 28 A72 H171 H171 H 0 0 N N N -10.984 28.267 7.207 ? ? ? H171 A72 29 A72 H172 H172 H 0 0 N N N -11.408 27.982 5.485 ? ? ? H172 A72 30 A72 H181 H181 H 0 0 N N N -13.181 26.651 6.170 ? ? ? H181 A72 31 A72 H182 H182 H 0 0 N N N -12.751 26.718 7.744 ? ? ? H182 A72 32 A72 H191 H191 H 0 0 N N N -13.649 29.948 9.298 ? ? ? H191 A72 33 A72 H192 H192 H 0 0 N N N -13.275 28.372 9.505 ? ? ? H192 A72 34 A72 H193 H193 H 0 0 N N N -12.221 29.370 8.756 ? ? ? H193 A72 35 A72 H201 H201 H 0 0 N N N -15.900 28.754 5.510 ? ? ? H201 A72 36 A72 H202 H202 H 0 0 N N N -14.573 28.124 4.797 ? ? ? H202 A72 37 A72 H203 H203 H 0 0 N N N -15.470 27.207 5.808 ? ? ? H203 A72 38 A72 H211 H211 H 0 0 N N N -16.173 29.956 7.095 ? ? ? H211 A72 39 A72 H212 H212 H 0 0 N N N -15.376 30.340 8.468 ? ? ? H212 A72 40 A72 H221 H221 H 0 0 N N N -14.133 31.989 7.544 ? ? ? H221 A72 41 A72 H222 H222 H 0 0 N N N -14.272 31.233 5.921 ? ? ? H222 A72 42 A72 H231 H231 H 0 0 N N N -15.657 33.238 5.964 ? ? ? H231 A72 43 A72 H232 H232 H 0 0 N N N -16.720 31.791 5.908 ? ? ? H232 A72 44 A72 H241 H241 H 0 0 N N N -16.589 32.301 8.620 ? ? ? H241 A72 45 A72 H242 H242 H 0 0 N N N -16.518 33.955 7.922 ? ? ? H242 A72 46 A72 H251 H251 H 0 0 N N N -18.641 33.783 6.949 ? ? ? H251 A72 47 A72 H252 H252 H 0 0 N N N -18.624 31.987 6.981 ? ? ? H252 A72 48 A72 H261 H261 H 0 0 N N N -18.722 33.586 9.570 ? ? ? H261 A72 49 A72 H262 H262 H 0 0 N N N -20.213 33.289 8.613 ? ? ? H262 A72 50 A72 H271 H271 H 0 0 N N N -19.940 31.572 10.407 ? ? ? H271 A72 51 A72 H272 H272 H 0 0 N N N -19.827 30.821 8.779 ? ? ? H272 A72 52 A72 H273 H273 H 0 0 N N N -18.336 31.118 9.736 ? ? ? H273 A72 53 # 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 A72 C12 H121 SING N N 1 A72 C12 H122 SING N N 2 A72 C12 H123 SING N N 3 A72 C12 C13 SING N N 4 A72 C13 H131 SING N N 5 A72 C13 H132 SING N N 6 A72 C13 C14 SING N N 7 A72 C14 H141 SING N N 8 A72 C14 H142 SING N N 9 A72 C14 C15 SING N N 10 A72 C15 H151 SING N N 11 A72 C15 H152 SING N N 12 A72 C15 C16 SING N N 13 A72 C16 H161 SING N N 14 A72 C16 H162 SING N N 15 A72 C16 C17 SING N N 16 A72 C17 H171 SING N N 17 A72 C17 H172 SING N N 18 A72 C17 N18 SING N N 19 A72 N18 H181 SING N N 20 A72 N18 H182 SING N N 21 A72 N18 PT SING N N 22 A72 N19 PT SING N N 23 A72 N19 H191 SING N N 24 A72 N19 H192 SING N N 25 A72 N19 H193 SING N N 26 A72 N20 PT SING N N 27 A72 N20 H201 SING N N 28 A72 N20 H202 SING N N 29 A72 N20 H203 SING N N 30 A72 PT N21 SING N N 31 A72 N21 H211 SING N N 32 A72 N21 H212 SING N N 33 A72 N21 C22 SING N N 34 A72 C22 H221 SING N N 35 A72 C22 H222 SING N N 36 A72 C22 C23 SING N N 37 A72 C23 H231 SING N N 38 A72 C23 H232 SING N N 39 A72 C23 C24 SING N N 40 A72 C24 H241 SING N N 41 A72 C24 H242 SING N N 42 A72 C24 C25 SING N N 43 A72 C25 H251 SING N N 44 A72 C25 H252 SING N N 45 A72 C25 C26 SING N N 46 A72 C26 H261 SING N N 47 A72 C26 H262 SING N N 48 A72 C26 C27 SING N N 49 A72 C27 H271 SING N N 50 A72 C27 H272 SING N N 51 A72 C27 H273 SING N N 52 # 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 A72 InChI InChI 1.06 InChI=1S/2C6H15N.2H3N.Pt/c2*1-2-3-4-5-6-7;;;/h2*2-7H2,1H3;2*1H3; A72 InChIKey InChI 1.06 NUTMYZMYJGWOSL-UHFFFAOYSA-N A72 SMILES_CANONICAL CACTVS 3.385 "N.N.[Pt].CCCCCCN.CCCCCCN" A72 SMILES CACTVS 3.385 "N.N.[Pt].CCCCCCN.CCCCCCN" A72 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC" A72 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC" # _pdbx_chem_comp_identifier.comp_id A72 _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 "bis(hexyl-$l^{4}-azanyl)-bis($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 A72 "Create component" 2006-10-10 EBI A72 "Modify descriptor" 2023-09-23 RCSB #