data_CX3 # _chem_comp.id CX3 _chem_comp.name "[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-11-21 _chem_comp.pdbx_modified_date 2015-08-28 _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 533.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CX3 _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 4WU8 _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 CX3 O2 O1 O 0 1 N N N 22.500 -34.113 66.538 2.375 -2.598 -0.908 O2 CX3 1 CX3 C12 C1 C 0 1 N N N 21.539 -33.434 66.110 2.766 -1.451 -0.804 C12 CX3 2 CX3 C11 C2 C 0 1 Y N N 20.302 -34.119 65.637 4.003 -1.164 -0.062 C11 CX3 3 CX3 C10 C3 C 0 1 Y N N 19.220 -33.385 65.157 4.435 0.177 0.044 C10 CX3 4 CX3 C9 C4 C 0 1 Y N N 19.286 -31.996 65.113 3.673 1.203 -0.560 C9 CX3 5 CX3 C19 C5 C 0 1 Y N N 18.201 -31.270 64.639 4.105 2.517 -0.450 C19 CX3 6 CX3 C18 C6 C 0 1 Y N N 17.062 -31.929 64.196 5.271 2.812 0.247 C18 CX3 7 CX3 C17 C7 C 0 1 Y N N 16.990 -33.314 64.238 6.019 1.834 0.836 C17 CX3 8 CX3 C16 C8 C 0 1 Y N N 18.069 -34.039 64.721 5.617 0.490 0.748 C16 CX3 9 CX3 C15 C9 C 0 1 Y N N 17.997 -35.421 64.762 6.352 -0.553 1.338 C15 CX3 10 CX3 C13 C10 C 0 1 Y N N 20.232 -35.502 65.678 4.757 -2.164 0.534 C13 CX3 11 CX3 C14 C11 C 0 1 Y N N 19.079 -36.142 65.245 5.920 -1.843 1.224 C14 CX3 12 CX3 N4 N1 N 0 1 N N N 21.618 -32.025 66.069 2.066 -0.450 -1.372 N4 CX3 13 CX3 C8 C12 C 0 1 N N N 20.514 -31.285 65.580 2.447 0.838 -1.285 C8 CX3 14 CX3 O1 O2 O 0 1 N N N 20.563 -30.034 65.537 1.776 1.704 -1.812 O1 CX3 15 CX3 C7 C13 C 0 1 N N N 22.832 -31.331 66.524 0.841 -0.776 -2.107 C7 CX3 16 CX3 C6 C14 C 0 1 N N N 24.084 -32.122 66.140 -0.353 -0.738 -1.151 C6 CX3 17 CX3 C5 C15 C 0 1 N N N 24.373 -32.110 64.638 -1.632 -1.077 -1.919 C5 CX3 18 CX3 N2 N2 N 1 1 N N N 25.688 -32.724 64.366 -2.757 -1.169 -0.979 N2 CX3 19 CX3 C2 C16 C 0 1 N N N 26.175 -33.419 65.564 -2.425 -2.170 -0.003 C2 CX3 20 CX3 C1 C17 C 0 1 N N N 25.465 -34.775 65.730 -2.021 -2.000 1.471 C1 CX3 21 CX3 C3 C18 C 0 1 N N N 26.611 -31.706 63.845 -3.827 -0.366 -1.508 C3 CX3 22 CX3 C4 C19 C 0 1 N N N 26.314 -31.428 62.362 -4.352 0.998 -1.030 C4 CX3 23 CX3 PT1 PT1 PT 0 0 N N N 25.583 -34.148 62.938 -2.504 0.359 0.577 PT1 CX3 24 CX3 N1 N3 N 0 1 N N N 25.129 -35.449 64.442 -1.469 -0.638 1.999 N1 CX3 25 CX3 N3 N4 N 0 1 N N N 25.931 -32.649 61.592 -3.467 1.932 -0.144 N3 CX3 26 CX3 H1 H1 H 0 1 N N N 18.243 -30.191 64.615 3.534 3.312 -0.906 H1 CX3 27 CX3 H2 H2 H 0 1 N N N 16.226 -31.360 63.816 5.593 3.840 0.323 H2 CX3 28 CX3 H3 H3 H 0 1 N N N 16.101 -33.823 63.897 6.921 2.093 1.371 H3 CX3 29 CX3 H4 H4 H 0 1 N N N 17.108 -35.932 64.422 7.260 -0.333 1.880 H4 CX3 30 CX3 H5 H5 H 0 1 N N N 21.069 -36.078 66.044 4.441 -3.194 0.462 H5 CX3 31 CX3 H6 H6 H 0 1 N N N 19.023 -37.220 65.285 6.496 -2.633 1.683 H6 CX3 32 CX3 H7 H7 H 0 1 N N N 22.876 -30.336 66.056 0.692 -0.047 -2.904 H7 CX3 33 CX3 H8 H8 H 0 1 N N N 22.796 -31.221 67.618 0.930 -1.773 -2.538 H8 CX3 34 CX3 H9 H9 H 0 1 N N N 23.949 -33.166 66.461 -0.203 -1.466 -0.354 H9 CX3 35 CX3 H10 H10 H 0 1 N N N 24.947 -31.686 66.665 -0.442 0.259 -0.720 H10 CX3 36 CX3 H11 H11 H 0 1 N N N 24.376 -31.071 64.277 -1.834 -0.297 -2.652 H11 CX3 37 CX3 H12 H12 H 0 1 N N N 23.591 -32.679 64.113 -1.507 -2.032 -2.429 H12 CX3 38 CX3 H13 H13 H 0 1 N N N 27.258 -33.587 65.469 -3.273 -2.855 0.008 H13 CX3 39 CX3 H14 H14 H 0 1 N N N 25.977 -32.796 66.449 -1.626 -2.759 -0.454 H14 CX3 40 CX3 H15 H15 H 0 1 N N N 24.531 -34.610 66.287 -2.894 -2.249 2.074 H15 CX3 41 CX3 H16 H16 H 0 1 N N N 26.123 -35.441 66.307 -1.266 -2.757 1.686 H16 CX3 42 CX3 H17 H17 H 0 1 N N N 27.645 -32.067 63.947 -3.592 -0.231 -2.563 H17 CX3 43 CX3 H18 H18 H 0 1 N N N 26.489 -30.776 64.420 -4.699 -1.021 -1.521 H18 CX3 44 CX3 H19 H19 H 0 1 N N N 27.214 -30.994 61.902 -4.628 1.565 -1.919 H19 CX3 45 CX3 H20 H20 H 0 1 N N N 25.487 -30.705 62.302 -5.273 0.812 -0.478 H20 CX3 46 CX3 H21 H21 H 0 1 N N N 24.155 -35.674 64.417 -0.475 -0.565 1.841 H21 CX3 47 CX3 H22 H22 H 0 1 N N N 25.104 -32.470 61.060 -2.856 2.499 -0.714 H22 CX3 48 # 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 CX3 N3 C4 SING N N 1 CX3 N3 PT1 SING N N 2 CX3 C4 C3 SING N N 3 CX3 PT1 N2 SING N N 4 CX3 PT1 N1 SING N N 5 CX3 C3 N2 SING N N 6 CX3 C18 C17 DOUB Y N 7 CX3 C18 C19 SING Y N 8 CX3 C17 C16 SING Y N 9 CX3 N2 C5 SING N N 10 CX3 N2 C2 SING N N 11 CX3 N1 C1 SING N N 12 CX3 C5 C6 SING N N 13 CX3 C19 C9 DOUB Y N 14 CX3 C16 C15 DOUB Y N 15 CX3 C16 C10 SING Y N 16 CX3 C15 C14 SING Y N 17 CX3 C9 C10 SING Y N 18 CX3 C9 C8 SING N N 19 CX3 C10 C11 DOUB Y N 20 CX3 C14 C13 DOUB Y N 21 CX3 O1 C8 DOUB N N 22 CX3 C2 C1 SING N N 23 CX3 C8 N4 SING N N 24 CX3 C11 C13 SING Y N 25 CX3 C11 C12 SING N N 26 CX3 N4 C12 SING N N 27 CX3 N4 C7 SING N N 28 CX3 C12 O2 DOUB N N 29 CX3 C6 C7 SING N N 30 CX3 C19 H1 SING N N 31 CX3 C18 H2 SING N N 32 CX3 C17 H3 SING N N 33 CX3 C15 H4 SING N N 34 CX3 C13 H5 SING N N 35 CX3 C14 H6 SING N N 36 CX3 C7 H7 SING N N 37 CX3 C7 H8 SING N N 38 CX3 C6 H9 SING N N 39 CX3 C6 H10 SING N N 40 CX3 C5 H11 SING N N 41 CX3 C5 H12 SING N N 42 CX3 C2 H13 SING N N 43 CX3 C2 H14 SING N N 44 CX3 C1 H15 SING N N 45 CX3 C1 H16 SING N N 46 CX3 C3 H17 SING N N 47 CX3 C3 H18 SING N N 48 CX3 C4 H19 SING N N 49 CX3 C4 H20 SING N N 50 CX3 N1 H21 SING N N 51 CX3 N3 H22 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 CX3 SMILES ACDLabs 12.01 "O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt](NCC4)NCC5" CX3 InChI InChI 1.03 "InChI=1S/C19H22N4O2.Pt/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25;/h1-2,4-7,20-21H,3,8-13H2;/q-2;+3" CX3 InChIKey InChI 1.03 WIRAZSMQYSTXQY-UHFFFAOYSA-N CX3 SMILES_CANONICAL CACTVS 3.385 "O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34" CX3 SMILES CACTVS 3.385 "O=C1N(CCCN2CCN[Pt]NCC2)C(=O)c3cccc4cccc1c34" CX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5" CX3 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CCN[Pt]4NCC5" # 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 CX3 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)" CX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-(4,6-diaza-1-azonia-5$l^{3}-platinabicyclo[3.3.0]octan-1-yl)propyl]benzo[de]isoquinoline-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CX3 "Create component" 2014-11-21 RCSB CX3 "Initial release" 2015-09-02 RCSB #