data_2PT # _chem_comp.id 2PT _chem_comp.name "1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C20 H29 N6 Pt S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2004-10-26 _chem_comp.pdbx_modified_date 2016-04-13 _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 580.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PT _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 ? _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 2PT S S S 0 1 N N N -2.528 0.566 4.386 -2.528 0.566 4.386 S 2PT 1 2PT N6 N6 N 0 1 N N N -4.845 -0.562 3.458 -4.845 -0.562 3.458 N6 2PT 2 2PT N7 N7 N 0 1 N N N -4.150 -1.175 5.546 -4.150 -1.175 5.546 N7 2PT 3 2PT N8 N8 N 0 1 N N N -4.074 0.040 -0.180 -4.074 0.040 -0.180 N8 2PT 4 2PT N9 N9 N 1 1 Y N N -0.467 0.177 -2.191 -0.467 0.177 -2.191 N9 2PT 5 2PT C7 C7 C 0 1 N N N -3.960 -0.456 4.449 -3.960 -0.456 4.449 C7 2PT 6 2PT C8 C8 C 0 1 N N N -4.780 0.174 2.181 -4.780 0.174 2.181 C8 2PT 7 2PT C9 C9 C 0 1 N N N -4.559 -0.737 0.969 -4.559 -0.737 0.969 C9 2PT 8 2PT C10 C10 C 0 1 Y N N -2.861 0.082 -0.784 -2.861 0.082 -0.784 C10 2PT 9 2PT C11 C11 C 0 1 Y N N -2.845 0.427 -2.162 -2.845 0.427 -2.162 C11 2PT 10 2PT C12 C12 C 0 1 Y N N -4.037 0.686 -2.873 -4.037 0.686 -2.873 C12 2PT 11 2PT C13 C13 C 0 1 Y N N -3.997 1.010 -4.237 -3.997 1.010 -4.237 C13 2PT 12 2PT C14 C14 C 0 1 Y N N -2.771 1.086 -4.909 -2.771 1.086 -4.909 C14 2PT 13 2PT C15 C15 C 0 1 Y N N -1.582 0.829 -4.218 -1.582 0.829 -4.218 C15 2PT 14 2PT C16 C16 C 0 1 Y N N -1.624 0.498 -2.856 -1.624 0.498 -2.856 C16 2PT 15 2PT C17 C17 C 0 1 Y N N -0.432 -0.200 -0.870 -0.432 -0.200 -0.870 C17 2PT 16 2PT C18 C18 C 0 1 Y N N 0.800 -0.509 -0.273 0.800 -0.509 -0.273 C18 2PT 17 2PT C19 C19 C 0 1 Y N N 0.856 -0.832 1.086 0.856 -0.832 1.086 C19 2PT 18 2PT C20 C20 C 0 1 Y N N -0.319 -0.827 1.844 -0.319 -0.827 1.844 C20 2PT 19 2PT C21 C21 C 0 1 Y N N -1.548 -0.521 1.245 -1.548 -0.521 1.245 C21 2PT 20 2PT C22 C22 C 0 1 Y N N -1.631 -0.216 -0.128 -1.631 -0.216 -0.128 C22 2PT 21 2PT C23 C23 C 0 1 N N N -6.026 -1.433 3.564 -6.026 -1.433 3.564 C23 2PT 22 2PT C24 C24 C 0 1 N N N -3.253 -1.169 6.704 -3.253 -1.169 6.704 C24 2PT 23 2PT C5 C5 C 0 1 N N N -5.051 4.408 5.372 -5.051 4.408 5.372 C5 2PT 24 2PT C6 C6 C 0 1 N N N -4.657 5.196 4.125 -4.657 5.196 4.125 C6 2PT 25 2PT N5 N5 N 0 1 N N N -3.255 4.821 3.750 -3.255 4.821 3.750 N5 2PT 26 2PT PT PT PT 2 0 N N N -2.979 2.806 4.102 -2.979 2.806 4.102 PT 2PT 27 2PT N4 N4 N 0 1 N N N -4.660 2.988 5.179 -4.660 2.988 5.179 N4 2PT 28 2PT H7N H7N H 0 1 N N N -4.960 -1.761 5.586 -4.960 -1.761 5.586 H7N 2PT 29 2PT H8 H8 H 0 1 N N N -4.699 -0.212 -0.919 -4.699 -0.212 -0.919 H8 2PT 30 2PT H9 H9 H 0 1 N N N 0.396 0.220 -2.694 0.396 0.220 -2.694 H9 2PT 31 2PT H81 H81 H 0 1 N N N -5.726 0.717 2.042 -5.727 0.717 2.042 H81 2PT 32 2PT H82 H82 H 0 1 N N N -3.949 0.893 2.234 -3.949 0.893 2.234 H82 2PT 33 2PT H91 H91 H 0 1 N N N -5.510 -1.221 0.702 -5.510 -1.221 0.702 H91 2PT 34 2PT H92 H92 H 0 1 N N N -3.815 -1.506 1.225 -3.815 -1.506 1.225 H92 2PT 35 2PT H12 H12 H 0 1 N N N -4.987 0.634 -2.362 -4.987 0.634 -2.362 H12 2PT 36 2PT H13 H13 H 0 1 N N N -4.916 1.202 -4.771 -4.916 1.202 -4.771 H13 2PT 37 2PT H14 H14 H 0 1 N N N -2.743 1.342 -5.958 -2.743 1.342 -5.958 H14 2PT 38 2PT H15 H15 H 0 1 N N N -0.634 0.885 -4.732 -0.634 0.885 -4.732 H15 2PT 39 2PT H18 H18 H 0 1 N N N 1.704 -0.497 -0.863 1.704 -0.497 -0.863 H18 2PT 40 2PT H19 H19 H 0 1 N N N 1.800 -1.084 1.547 1.800 -1.084 1.547 H19 2PT 41 2PT H20 H20 H 0 1 N N N -0.279 -1.060 2.898 -0.279 -1.061 2.898 H20 2PT 42 2PT H21 H21 H 0 1 N N N -2.446 -0.519 1.845 -2.446 -0.519 1.845 H21 2PT 43 2PT H231 H231 H 0 0 N N N -6.615 -1.367 2.637 -6.615 -1.367 2.637 H231 2PT 44 2PT H232 H232 H 0 0 N N N -5.702 -2.473 3.719 -5.702 -2.473 3.719 H232 2PT 45 2PT H233 H233 H 0 0 N N N -6.644 -1.111 4.415 -6.644 -1.111 4.415 H233 2PT 46 2PT H241 H241 H 0 0 N N N -3.642 -1.852 7.474 -3.642 -1.852 7.474 H241 2PT 47 2PT H242 H242 H 0 0 N N N -2.251 -1.500 6.393 -2.251 -1.500 6.393 H242 2PT 48 2PT H243 H243 H 0 0 N N N -3.192 -0.150 7.115 -3.192 -0.150 7.115 H243 2PT 49 2PT H51 H51 H 0 1 N N N -4.531 4.819 6.250 -4.531 4.819 6.250 H51 2PT 50 2PT H52 H52 H 0 1 N N N -6.138 4.475 5.525 -6.138 4.475 5.525 H52 2PT 51 2PT H61 H61 H 0 1 N N N -5.341 4.950 3.299 -5.341 4.950 3.299 H61 2PT 52 2PT H62 H62 H 0 1 N N N -4.709 6.274 4.335 -4.709 6.274 4.335 H62 2PT 53 2PT HN51 HN51 H 0 0 N N N -3.104 5.016 2.781 -3.104 5.016 2.781 HN51 2PT 54 2PT H41 H41 H 0 1 N N N -4.515 2.569 6.075 -4.515 2.569 6.075 H41 2PT 55 2PT HN52 HN52 H 0 0 N N N -2.608 5.349 4.301 -2.608 5.349 4.301 HN52 2PT 56 2PT H42 H42 H 0 1 N N N -5.400 2.512 4.704 -5.400 2.512 4.704 H42 2PT 57 # 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 2PT S C7 DOUB N N 1 2PT S PT SING N N 2 2PT N6 C7 SING N N 3 2PT N6 C8 SING N N 4 2PT N6 C23 SING N N 5 2PT N7 C7 SING N N 6 2PT N7 C24 SING N N 7 2PT N7 H7N SING N N 8 2PT N8 C9 SING N N 9 2PT N8 C10 SING N N 10 2PT N8 H8 SING N N 11 2PT N9 C16 DOUB Y N 12 2PT N9 C17 SING Y N 13 2PT N9 H9 SING N N 14 2PT C8 C9 SING N N 15 2PT C8 H81 SING N N 16 2PT C8 H82 SING N N 17 2PT C9 H91 SING N N 18 2PT C9 H92 SING N N 19 2PT C10 C11 DOUB Y N 20 2PT C10 C22 SING Y N 21 2PT C11 C12 SING Y N 22 2PT C11 C16 SING Y N 23 2PT C12 C13 DOUB Y N 24 2PT C12 H12 SING N N 25 2PT C13 C14 SING Y N 26 2PT C13 H13 SING N N 27 2PT C14 C15 DOUB Y N 28 2PT C14 H14 SING N N 29 2PT C15 C16 SING Y N 30 2PT C15 H15 SING N N 31 2PT C17 C18 SING Y N 32 2PT C17 C22 DOUB Y N 33 2PT C18 C19 DOUB Y N 34 2PT C18 H18 SING N N 35 2PT C19 C20 SING Y N 36 2PT C19 H19 SING N N 37 2PT C20 C21 DOUB Y N 38 2PT C20 H20 SING N N 39 2PT C21 C22 SING Y N 40 2PT C21 H21 SING N N 41 2PT C23 H231 SING N N 42 2PT C23 H232 SING N N 43 2PT C23 H233 SING N N 44 2PT C24 H241 SING N N 45 2PT C24 H242 SING N N 46 2PT C24 H243 SING N N 47 2PT C5 C6 SING N N 48 2PT C5 N4 SING N N 49 2PT C5 H51 SING N N 50 2PT C5 H52 SING N N 51 2PT C6 N5 SING N N 52 2PT C6 H61 SING N N 53 2PT C6 H62 SING N N 54 2PT N5 PT SING N N 55 2PT N5 HN51 SING N N 56 2PT N5 HN52 SING N N 57 2PT PT N4 SING N N 58 2PT N4 H41 SING N N 59 2PT N4 H42 SING N N 60 # 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 2PT InChI InChI 1.03 "InChI=1S/C18H20N4S.C2H8N2.Pt/c1-19-18(23)22(2)12-11-20-17-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)17;3-1-2-4;/h3-10H,11-12H2,1-2H3,(H,19,23)(H,20,21);1-4H2;/q;;+2/p+1" 2PT InChIKey InChI 1.03 OKAPUBIJKIBDMC-UHFFFAOYSA-O 2PT SMILES_CANONICAL CACTVS 3.385 "[Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3ccccc3[nH+]c4ccccc24" 2PT SMILES CACTVS 3.385 "[Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3ccccc3[nH+]c4ccccc24" 2PT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=[S][Pt+2]1[NH2]CC[NH2]1)N(C)CCNc2c3ccccc3[nH+]c4c2cccc4" 2PT SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=[S][Pt+2]1[NH2]CC[NH2]1)N(C)CCNc2c3ccccc3[nH+]c4c2cccc4" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PT "Create component" 2004-10-26 RCSB 2PT "Other modification" 2016-04-13 RCSB #