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)-dione]chloridoplatinum(1+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 Cl N4 O2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2014-11-21 _chem_comp.pdbx_modified_date 2026-07-31 _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 570.950 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details MetalCoord _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 _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 N N N 22.500 -34.113 66.538 0.592 0.081 -2.042 O2 CX3 1 CX3 C12 C1 C 0 1 N N N N N N 21.539 -33.434 66.110 1.527 0.010 -1.250 C12 CX3 2 CX3 C11 C2 C 0 1 Y N N N N N 20.302 -34.119 65.637 2.856 -0.503 -1.653 C11 CX3 3 CX3 C10 C3 C 0 1 Y N N N N N 19.220 -33.385 65.157 3.894 -0.606 -0.707 C10 CX3 4 CX3 C9 C4 C 0 1 Y N N N N N 19.286 -31.996 65.113 3.680 -0.223 0.631 C9 CX3 5 CX3 C19 C5 C 0 1 Y N N N N N 18.201 -31.270 64.639 4.708 -0.334 1.545 C19 CX3 6 CX3 C18 C6 C 0 1 Y N N N N N 17.062 -31.929 64.196 5.963 -0.821 1.156 C18 CX3 7 CX3 C17 C7 C 0 1 Y N N N N N 16.990 -33.314 64.238 6.184 -1.194 -0.133 C17 CX3 8 CX3 C16 C8 C 0 1 Y N N N N N 18.069 -34.039 64.721 5.165 -1.102 -1.104 C16 CX3 9 CX3 C15 C9 C 0 1 Y N N N N N 17.997 -35.421 64.762 5.349 -1.478 -2.452 C15 CX3 10 CX3 C13 C10 C 0 1 Y N N N N N 20.232 -35.502 65.678 3.085 -0.883 -2.961 C13 CX3 11 CX3 C14 C11 C 0 1 Y N N N N N 19.079 -36.142 65.245 4.338 -1.371 -3.355 C14 CX3 12 CX3 N4 N1 N 0 1 N N N N N N 21.618 -32.025 66.069 1.369 0.425 0.078 N4 CX3 13 CX3 C8 C12 C 0 1 N N N N N N 20.514 -31.285 65.580 2.361 0.295 1.058 C8 CX3 14 CX3 O1 O2 O 0 1 N N N N N N 20.563 -30.034 65.537 2.137 0.614 2.222 O1 CX3 15 CX3 C7 C13 C 0 1 N N N N N N 22.832 -31.331 66.524 0.060 1.013 0.481 C7 CX3 16 CX3 C6 C14 C 0 1 N N N N N N 24.084 -32.122 66.140 -0.922 -0.030 1.027 C6 CX3 17 CX3 C5 C15 C 0 1 N N N N N N 24.373 -32.110 64.638 -2.264 0.514 1.532 C5 CX3 18 CX3 N2 N2 N 0 1 N N N N N N 25.688 -32.724 64.366 -3.520 0.310 0.685 N2 CX3 19 CX3 C2 C16 C 0 1 N N N N N N 26.175 -33.419 65.564 -4.063 -1.089 0.763 C2 CX3 20 CX3 C1 C17 C 0 1 N N N N N N 25.465 -34.775 65.730 -4.269 -1.731 -0.590 C1 CX3 21 CX3 C3 C18 C 0 1 N N N N N N 26.611 -31.706 63.845 -4.555 1.377 0.902 C3 CX3 22 CX3 C4 C19 C 0 1 N N N N N N 26.314 -31.428 62.362 -4.392 2.609 0.031 C4 CX3 23 CX3 PT1 PT1 PT ? 0 N N N N N N 25.583 -34.148 62.938 -3.103 0.623 -1.210 PT1 CX3 24 CX3 N1 N3 N 0 1 N N N N N N 25.129 -35.449 64.442 -3.218 -1.348 -1.529 N1 CX3 25 CX3 N3 N4 N 0 1 N N N N N N 25.931 -32.649 61.592 -3.187 2.574 -0.790 N3 CX3 26 CX3 H1 H1 H 0 1 N N N N N N 18.243 -30.191 64.615 4.570 -0.078 2.438 H1 CX3 27 CX3 H2 H2 H 0 1 N N N N N N 16.226 -31.360 63.816 6.654 -0.890 1.789 H2 CX3 28 CX3 H3 H3 H 0 1 N N N N N N 16.101 -33.823 63.897 7.033 -1.522 -0.383 H3 CX3 29 CX3 H4 H4 H 0 1 N N N N N N 17.108 -35.932 64.422 6.189 -1.808 -2.729 H4 CX3 30 CX3 H5 H5 H 0 1 N N N N N N 21.069 -36.078 66.044 2.396 -0.816 -3.594 H5 CX3 31 CX3 H6 H6 H 0 1 N N N N N N 19.023 -37.220 65.285 4.479 -1.627 -4.249 H6 CX3 32 CX3 H7 H7 H 0 1 N N N N N N 22.876 -30.336 66.056 -0.354 1.462 -0.292 H7 CX3 33 CX3 H8 H8 H 0 1 N N N N N N 22.796 -31.221 67.618 0.208 1.703 1.169 H8 CX3 34 CX3 H9 H9 H 0 1 N N N N N N 23.949 -33.166 66.461 -1.095 -0.695 0.327 H9 CX3 35 CX3 H10 H10 H 0 1 N N N N N N 24.947 -31.686 66.665 -0.489 -0.505 1.770 H10 CX3 36 CX3 H11 H11 H 0 1 N N N N N N 24.376 -31.071 64.277 -2.431 0.116 2.414 H11 CX3 37 CX3 H12 H12 H 0 1 N N N N N N 23.591 -32.679 64.113 -2.155 1.478 1.688 H12 CX3 38 CX3 H13 H13 H 0 1 N N N N N N 27.258 -33.587 65.469 -4.921 -1.091 1.241 H13 CX3 39 CX3 H14 H14 H 0 1 N N N N N N 25.977 -32.796 66.449 -3.450 -1.657 1.276 H14 CX3 40 CX3 H15 H15 H 0 1 N N N N N N 24.531 -34.610 66.287 -4.273 -2.708 -0.485 H15 CX3 41 CX3 H16 H16 H 0 1 N N N N N N 26.123 -35.441 66.307 -5.143 -1.457 -0.947 H16 CX3 42 CX3 H17 H17 H 0 1 N N N N N N 27.645 -32.067 63.947 -5.448 1.010 0.726 H17 CX3 43 CX3 H18 H18 H 0 1 N N N N N N 26.489 -30.776 64.420 -4.539 1.658 1.843 H18 CX3 44 CX3 H19 H19 H 0 1 N N N N N N 27.214 -30.994 61.902 -5.176 2.693 -0.555 H19 CX3 45 CX3 H20 H20 H 0 1 N N N N N N 25.487 -30.705 62.302 -4.362 3.406 0.606 H20 CX3 46 CX3 H21 H21 H 0 1 N N N N N N 24.155 -35.674 64.417 -2.449 -1.738 -1.342 H21 CX3 47 CX3 H22 H22 H 0 1 N N N N N N 25.104 -32.470 61.060 -3.273 3.099 -1.493 H22 CX3 48 CX3 H23 H23 H 0 1 N N N N N N 25.667 -36.286 64.344 -3.445 -1.538 -2.358 H23 CX3 49 CX3 H24 H24 H 0 1 N N N N N N 26.674 -32.910 60.976 -2.486 2.852 -0.336 H24 CX3 50 CX3 CL1 CL1 CL -1 0 N N N N N N ? ? ? -2.541 1.029 -3.403 CL1 CX3 51 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CX3 N3 C4 SING N N 1 N N CX3 N3 PT1 SING N N 2 Y N CX3 C4 C3 SING N N 3 N N CX3 PT1 N2 SING N N 4 Y N CX3 PT1 N1 SING N N 5 Y N CX3 C3 N2 SING N N 6 N N CX3 C18 C17 DOUB Y N 7 N N CX3 C18 C19 SING Y N 8 N N CX3 C17 C16 SING Y N 9 N N CX3 N2 C5 SING N N 10 N N CX3 N2 C2 SING N N 11 N N CX3 N1 C1 SING N N 12 N N CX3 C5 C6 SING N N 13 N N CX3 C19 C9 DOUB Y N 14 N N CX3 C16 C15 DOUB Y N 15 N N CX3 C16 C10 SING Y N 16 N N CX3 C15 C14 SING Y N 17 N N CX3 C9 C10 SING Y N 18 N N CX3 C9 C8 SING N N 19 N N CX3 C10 C11 DOUB Y N 20 N N CX3 C14 C13 DOUB Y N 21 N N CX3 O1 C8 DOUB N N 22 N N CX3 C2 C1 SING N N 23 N N CX3 C8 N4 SING N N 24 N N CX3 C11 C13 SING Y N 25 N N CX3 C11 C12 SING N N 26 N N CX3 N4 C12 SING N N 27 N N CX3 N4 C7 SING N N 28 N N CX3 C12 O2 DOUB N N 29 N N CX3 C6 C7 SING N N 30 N N CX3 C19 H1 SING N N 31 N N CX3 C18 H2 SING N N 32 N N CX3 C17 H3 SING N N 33 N N CX3 C15 H4 SING N N 34 N N CX3 C13 H5 SING N N 35 N N CX3 C14 H6 SING N N 36 N N CX3 C7 H7 SING N N 37 N N CX3 C7 H8 SING N N 38 N N CX3 C6 H9 SING N N 39 N N CX3 C6 H10 SING N N 40 N N CX3 C5 H11 SING N N 41 N N CX3 C5 H12 SING N N 42 N N CX3 C2 H13 SING N N 43 N N CX3 C2 H14 SING N N 44 N N CX3 C1 H15 SING N N 45 N N CX3 C1 H16 SING N N 46 N N CX3 C3 H17 SING N N 47 N N CX3 C3 H18 SING N N 48 N N CX3 C4 H19 SING N N 49 N N CX3 C4 H20 SING N N 50 N N CX3 N1 H21 SING N N 51 N N CX3 N3 H22 SING N N 52 N N CX3 H23 N1 SING N N 53 N N CX3 H24 N3 SING N N 54 N N CX3 CL1 PT1 SING N N 55 Y N # 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 14.52 "Cl[Pt]12[NH2]CC[N+]2(CC[NH2]1)CCCN1C(=O)c2cccc3cccc(c23)C1=O" CX3 InChI InChI 1.06 "InChI=1S/C19H24N4O2.ClH.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;;/h1-2,4-7H,3,8-13,20-21H2;1H;/q;;+2/p-1" CX3 InChIKey InChI 1.06 ZELMDHZLIXAXEZ-UHFFFAOYSA-M CX3 SMILES_CANONICAL CACTVS 3.385 "NCCN(CCN)CCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]" CX3 SMILES CACTVS 3.385 "NCCN(CCN)CCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]" CX3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CC[NH2][Pt]4([NH2]CC5)Cl" CX3 SMILES "OpenEye OEToolkits" 3.1.0.0 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CC[NH2][Pt]4([NH2]CC5)Cl" # 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 14.52 "[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum(1+)" CX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[3-(1-chloranyl-2$l^{4},8$l^{4}-diaza-5-azonia-1$l^{4}-platinabicyclo[3.3.0]octan-5-yl)propyl]benzo[de]isoquinoline-1,3-dione" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 CX3 PT1 4 "square plane" "square planar" SPL FindGeo 4WU8 1 CX3 PT1 4 square-planar "square planar" SPL MetalCoord 4WU8 # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id CX3 _pdbx_chem_comp_atom_coordination_sphere.atom_id PT1 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SPL{Pt,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 4WU8 # 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 CX3 "Other modification" 2026-07-08 RCSB CX3 "Other modification" 2026-07-17 RCSB CX3 "Other modification" 2026-07-31 RCSB #