data_CX8 # _chem_comp.id CX8 _chem_comp.name "[2-{3-[(R)-(2-{(S)-[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum" _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 2014-12-05 _chem_comp.pdbx_modified_date 2026-09-16 _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 4WU9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _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 CX8 O2 O1 O 0 1 N N N N N N -0.326 6.780 -97.494 -2.903 2.094 -1.211 O2 CX8 1 CX8 C12 C1 C 0 1 N N N N N N -0.898 7.724 -96.897 -3.151 1.280 -0.326 C12 CX8 2 CX8 C11 C2 C 0 1 Y N N N N N -0.516 9.134 -97.204 -4.518 0.757 -0.107 C11 CX8 3 CX8 C10 C3 C 0 1 Y N N N N N -1.140 10.197 -96.544 -4.757 -0.213 0.887 C10 CX8 4 CX8 C9 C4 C 0 1 Y N N N N N -2.131 9.948 -95.585 -3.700 -0.690 1.686 C9 CX8 5 CX8 C19 C5 C 0 1 Y N N N N N -2.750 11.020 -94.933 -3.953 -1.639 2.656 C19 CX8 6 CX8 C18 C6 C 0 1 Y N N N N N -2.380 12.332 -95.240 -5.248 -2.135 2.852 C18 CX8 7 CX8 C17 C7 C 0 1 Y N N N N N -1.392 12.585 -96.196 -6.279 -1.684 2.087 C17 CX8 8 CX8 C16 C8 C 0 1 Y N N N N N -0.771 11.518 -96.844 -6.072 -0.713 1.084 C16 CX8 9 CX8 C15 C9 C 0 1 Y N N N N N 0.214 11.771 -97.794 -7.110 -0.217 0.267 C15 CX8 10 CX8 C13 C10 C 0 1 Y N N N N N 0.471 9.397 -98.153 -5.567 1.208 -0.884 C13 CX8 11 CX8 C14 C11 C 0 1 Y N N N N N 0.840 10.710 -98.443 -6.865 0.718 -0.690 C14 CX8 12 CX8 N4 N1 N 0 1 N N N N N N -1.901 7.465 -95.930 -2.138 0.820 0.524 N4 CX8 13 CX8 C8 C12 C 0 1 N N N N N N -2.527 8.544 -95.261 -2.326 -0.172 1.494 C8 CX8 14 CX8 O1 O2 O 0 1 N N N N N N -3.417 8.334 -94.405 -1.381 -0.583 2.161 O1 CX8 15 CX8 C7 C13 C 0 1 N N N N N N -2.286 6.081 -95.628 -0.772 1.398 0.367 C7 CX8 16 CX8 C6 C14 C 0 1 N N N N N N -3.049 5.534 -96.833 0.106 0.585 -0.586 C6 CX8 17 CX8 C5 C15 C 0 1 N N N N N N -4.533 5.273 -96.574 1.561 1.057 -0.719 C5 CX8 18 CX8 N1 N2 N 0 1 N N N N N N -5.174 6.484 -96.061 2.499 0.034 -1.229 N1 CX8 19 CX8 C1 C16 C 0 1 N N N N N N -6.502 6.373 -95.424 3.215 0.331 -2.488 C1 CX8 20 CX8 C2 C17 C 0 1 N N N N N N -7.460 7.416 -96.054 4.613 -0.236 -2.451 C2 CX8 21 CX8 N2 N3 N 0 1 N N N N N N -6.660 8.592 -96.383 5.220 -0.039 -1.122 N2 CX8 22 CX8 C3 C18 C 0 1 N N N N N N -7.251 9.772 -97.000 6.412 -0.844 -0.793 C3 CX8 23 CX8 C4 C19 C 0 1 N N N N N N -6.087 10.792 -97.152 6.524 -1.076 0.694 C4 CX8 24 CX8 N3 N4 N 0 1 N N N N N N -4.787 10.167 -97.605 5.469 -0.348 1.409 N3 CX8 25 CX8 PT1 PT1 PT ? 0 N N N N N N -4.759 8.323 -96.625 3.858 -0.395 0.212 PT1 CX8 26 CX8 H1 H1 H 0 1 N N N N N N -3.514 10.833 -94.192 -3.251 -1.958 3.191 H1 CX8 27 CX8 H2 H2 H 0 1 N N N N N N -2.861 13.157 -94.735 -5.406 -2.781 3.515 H2 CX8 28 CX8 H3 H3 H 0 1 N N N N N N -1.111 13.601 -96.431 -7.147 -2.026 2.228 H3 CX8 29 CX8 H4 H4 H 0 1 N N N N N N 0.492 12.788 -98.027 -7.988 -0.540 0.388 H4 CX8 30 CX8 H5 H5 H 0 1 N N N N N N 0.953 8.578 -98.667 -5.412 1.854 -1.547 H5 CX8 31 CX8 H6 H6 H 0 1 N N N N N N 1.613 10.904 -99.172 -7.569 1.037 -1.224 H6 CX8 32 CX8 H7 H7 H 0 1 N N N N N N -2.929 6.058 -94.736 -0.838 2.321 0.028 H7 CX8 33 CX8 H8 H8 H 0 1 N N N N N N -1.387 5.474 -95.447 -0.333 1.444 1.247 H8 CX8 34 CX8 H9 H9 H 0 1 N N N N N N -2.580 4.586 -97.136 0.109 -0.351 -0.288 H9 CX8 35 CX8 H10 H10 H 0 1 N N N N N N -2.966 6.263 -97.653 -0.294 0.604 -1.482 H10 CX8 36 CX8 H11 H11 H 0 1 N N N N N N -5.019 4.974 -97.514 1.885 1.355 0.157 H11 CX8 37 CX8 H12 H12 H 0 1 N N N N N N -4.637 4.465 -95.835 1.582 1.845 -1.300 H12 CX8 38 CX8 H13 H13 H 0 1 N N N N N N -6.903 5.361 -95.584 3.270 1.298 -2.638 H13 CX8 39 CX8 H14 H14 H 0 1 N N N N N N -6.409 6.564 -94.345 2.727 -0.064 -3.239 H14 CX8 40 CX8 H15 H15 H 0 1 N N N N N N -8.249 7.685 -95.336 4.576 -1.191 -2.668 H15 CX8 41 CX8 H16 H16 H 0 1 N N N N N N -7.918 7.005 -96.965 5.160 0.209 -3.130 H16 CX8 42 CX8 H17 H17 H 0 1 N N N N N N -8.042 10.186 -96.358 6.366 -1.719 -1.233 H17 CX8 43 CX8 H18 H18 H 0 1 N N N N N N -7.672 9.520 -97.985 7.216 -0.385 -1.112 H18 CX8 44 CX8 H19 H19 H 0 1 N N N N N N -5.919 11.275 -96.178 6.446 -2.036 0.887 H19 CX8 45 CX8 H20 H20 H 0 1 N N N N N N -6.384 11.550 -97.891 7.403 -0.770 1.012 H20 CX8 46 CX8 H21 H21 H 0 1 N N N N N N -4.777 10.044 -98.597 5.332 -0.698 2.206 H21 CX8 47 CX8 H22 H22 H 0 1 N N N N N N -6.587 8.958 -95.455 5.466 0.855 -1.045 H22 CX8 48 CX8 H23 H23 H 0 1 N N N N N N -4.006 10.729 -97.331 5.705 0.494 1.529 H23 CX8 49 CX8 H24 H24 H 0 1 N N N N N N -4.648 6.537 -95.212 2.073 -0.781 -1.377 H24 CX8 50 CX8 CL1 CL1 CL -1 0 N N N N N N ? ? ? 2.347 -0.942 1.859 CL1 CX8 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 CX8 C14 C13 DOUB Y N 1 N N CX8 C14 C15 SING Y N 2 N N CX8 C13 C11 SING Y N 3 N N CX8 C15 C16 DOUB Y N 4 N N CX8 N3 C4 SING N N 5 N N CX8 N3 PT1 SING N N 6 Y N CX8 O2 C12 DOUB N N 7 N N CX8 C11 C12 SING N N 8 N N CX8 C11 C10 DOUB Y N 9 N N CX8 C4 C3 SING N N 10 N N CX8 C3 N2 SING N N 11 N N CX8 C12 N4 SING N N 12 N N CX8 C16 C10 SING Y N 13 N N CX8 C16 C17 SING Y N 14 N N CX8 C6 C5 SING N N 15 N N CX8 C6 C7 SING N N 16 N N CX8 PT1 N2 SING N N 17 Y N CX8 PT1 N1 SING N N 18 Y N CX8 C5 N1 SING N N 19 N N CX8 C10 C9 SING Y N 20 N N CX8 N2 C2 SING N N 21 N N CX8 C17 C18 DOUB Y N 22 N N CX8 N1 C1 SING N N 23 N N CX8 C2 C1 SING N N 24 N N CX8 N4 C7 SING N N 25 N N CX8 N4 C8 SING N N 26 N N CX8 C9 C8 SING N N 27 N N CX8 C9 C19 DOUB Y N 28 N N CX8 C8 O1 DOUB N N 29 N N CX8 C18 C19 SING Y N 30 N N CX8 C19 H1 SING N N 31 N N CX8 C18 H2 SING N N 32 N N CX8 C17 H3 SING N N 33 N N CX8 C15 H4 SING N N 34 N N CX8 C13 H5 SING N N 35 N N CX8 C14 H6 SING N N 36 N N CX8 C7 H7 SING N N 37 N N CX8 C7 H8 SING N N 38 N N CX8 C6 H9 SING N N 39 N N CX8 C6 H10 SING N N 40 N N CX8 C5 H11 SING N N 41 N N CX8 C5 H12 SING N N 42 N N CX8 C1 H13 SING N N 43 N N CX8 C1 H14 SING N N 44 N N CX8 C2 H15 SING N N 45 N N CX8 C2 H16 SING N N 46 N N CX8 C3 H17 SING N N 47 N N CX8 C3 H18 SING N N 48 N N CX8 C4 H19 SING N N 49 N N CX8 C4 H20 SING N N 50 N N CX8 N3 H21 SING N N 51 N N CX8 H22 N2 SING N N 52 N N CX8 H23 N3 SING N N 53 N N CX8 H24 N1 SING N N 54 N N CX8 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 CX8 SMILES ACDLabs 14.52 "Cl[Pt]12[NH2]CC[NH]1CC[NH]2CCCN1C(=O)c2cccc3cccc(c23)C1=O" CX8 InChI InChI 1.06 "InChI=1S/C19H24N4O2.ClH.Pt/c20-8-10-22-12-11-21-9-3-13-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25;;/h1-2,4-7,21-22H,3,8-13,20H2;1H;/q;;+1/p-1" CX8 InChIKey InChI 1.06 JUEFGEYNECTJNR-UHFFFAOYSA-M CX8 SMILES_CANONICAL CACTVS 3.385 "NCCNCCNCCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]" CX8 SMILES CACTVS 3.385 "NCCNCCNCCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]" CX8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[NH]4CC[NH]5[Pt]4([NH2]CC5)Cl" CX8 SMILES "OpenEye OEToolkits" 3.1.0.0 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[NH]4CC[NH]5[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 CX8 "SYSTEMATIC NAME" ACDLabs 14.52 "[2-{3-[(R)-(2-{(S)-[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum" CX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[3-(1-chloranyl-2$l^{4},5$l^{4},8$l^{4}-triaza-1$l^{4}-platinabicyclo[3.3.0]octan-2-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 1 CX8 PT1 4 "square plane" "square planar" SPL FindGeo 1 CX8 PT1 4 square-planar "square planar" SPL MetalCoord # _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 CX8 _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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CX8 "Create component" 2014-12-05 PDBJ CX8 "Initial release" 2015-09-02 RCSB CX8 "Other modification" 2026-07-08 RCSB CX8 "Other modification" 2026-07-17 RCSB CX8 "Other modification" 2026-07-31 RCSB CX8 "Other modification" 2026-09-16 RCSB #