data_NXC # _chem_comp.id NXC _chem_comp.name "(2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H33 Cl N3 O5 P Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [(dimethylamino)methyl]-phenyl)propyl]phosphonate" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2008-09-12 _chem_comp.pdbx_modified_date 2026-09-16 _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 693.030 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3EF3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_pcm Y _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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 NXC CL CL CL -1 0 N N N N N N -4.803 25.432 47.058 -6.564 1.968 -2.859 CL NXC 1 NXC PT PT PT ? 0 N N N N N N -3.347 23.951 45.922 -4.914 0.890 -1.470 PT NXC 2 NXC C1 C1 C -1 1 Y N N N N N -2.112 22.728 44.901 -3.605 0.034 -0.370 C1 NXC 3 NXC C6 C6 C 0 1 Y N N N N N -2.031 21.319 45.359 -3.385 -1.297 -0.485 C6 NXC 4 NXC C10 C10 C 0 1 N N N N N N -2.930 21.027 46.538 -4.252 -1.997 -1.484 C10 NXC 5 NXC N2 N2 N 0 1 N N N N N N -3.674 22.226 46.953 -5.276 -1.061 -2.052 N2 NXC 6 NXC C12 C12 C 0 1 N N N N N N -3.317 22.503 48.350 -5.303 -1.074 -3.529 C12 NXC 7 NXC C11 C11 C 0 1 N N N N N N -5.111 21.924 46.889 -6.622 -1.237 -1.475 C11 NXC 8 NXC C5 C5 C 0 1 Y N N N N N -1.169 20.486 44.655 -2.414 -1.940 0.271 C5 NXC 9 NXC C4 C4 C 0 1 Y N N N N N -0.458 21.029 43.589 -1.645 -1.208 1.181 C4 NXC 10 NXC C3 C3 C 0 1 Y N N N N N -0.505 22.347 43.143 -1.885 0.164 1.290 C3 NXC 11 NXC C2 C2 C 0 1 Y N N N N N -1.332 23.276 43.764 -2.867 0.757 0.506 C2 NXC 12 NXC C7 C7 C 0 1 N N N N N N -1.641 24.742 43.564 -3.198 2.215 0.555 C7 NXC 13 NXC N1 N1 N 0 1 N N N N N N -2.633 25.248 44.525 -4.225 2.569 -0.479 N1 NXC 14 NXC C9 C9 C 0 1 N N N N N N -3.797 25.691 43.747 -3.681 3.372 -1.593 C9 NXC 15 NXC C8 C8 C 0 1 N N N N N N -2.083 26.412 45.232 -5.439 3.180 0.099 C8 NXC 16 NXC C13 C13 C 0 1 N N N N N N 0.467 20.021 42.919 -0.576 -1.886 2.020 C13 NXC 17 NXC C14 C14 C 0 1 N N N N N N -0.203 18.843 42.249 0.804 -1.975 1.343 C14 NXC 18 NXC C15 C15 C 0 1 N N N N N N 0.873 18.189 41.396 1.954 -1.228 2.020 C15 NXC 19 NXC P P P 0 1 N N S N N N 0.337 16.585 40.771 3.401 -0.975 0.954 P NXC 20 NXC O2 O2 O 0 1 N N N N N N -0.790 16.652 39.574 3.342 -1.682 -0.359 O2 NXC 21 NXC O1 O1 O 0 1 N N N N N N -0.021 15.326 41.949 4.684 -1.355 1.801 O1 NXC 22 NXC C16 C16 C 0 1 N N N N N N 0.816 14.979 43.003 5.138 -2.727 1.981 C16 NXC 23 NXC C17 C17 C 0 1 N N N N N N -0.107 14.465 44.081 6.186 -2.790 2.998 C17 NXC 24 NXC H10 H10 H 0 1 N N N N N N -3.648 20.244 46.252 -4.693 -2.763 -1.062 H10 NXC 25 NXC H10A H10A H 0 0 N N N N N N -2.312 20.683 47.380 -3.676 -2.340 -2.199 H10A NXC 26 NXC H12 H12 H 0 1 N N N N N N -3.476 21.599 48.956 -6.017 -0.507 -3.864 H12 NXC 27 NXC H12A H12A H 0 0 N N N N N N -2.260 22.801 48.406 -5.445 -1.986 -3.852 H12A NXC 28 NXC H12B H12B H 0 0 N N N N N N -3.948 23.317 48.735 -4.451 -0.744 -3.873 H12B NXC 29 NXC H11 H11 H 0 1 N N N N N N -5.316 20.994 47.440 -6.948 -2.141 -1.654 H11 NXC 30 NXC H11A H11A H 0 0 N N N N N N -5.680 22.750 47.341 -7.243 -0.592 -1.860 H11A NXC 31 NXC H11B H11B H 0 0 N N N N N N -5.413 21.802 45.838 -6.585 -1.097 -0.510 H11B NXC 32 NXC H5 H5 H 0 1 N N N N N N -1.054 19.447 44.928 -2.278 -2.865 0.171 H5 NXC 33 NXC H3 H3 H 0 1 N N N N N N 0.107 22.651 42.306 -1.386 0.687 1.891 H3 NXC 34 NXC H7 H7 H 0 1 N N N N N N -0.710 25.314 43.691 -2.381 2.737 0.412 H7 NXC 35 NXC H7A H7A H 0 1 N N N N N N -2.040 24.878 42.548 -3.534 2.428 1.450 H7A NXC 36 NXC H9 H9 H 0 1 N N N N N N -4.568 26.079 44.429 -3.305 4.207 -1.250 H9 NXC 37 NXC H9A H9A H 0 1 N N N N N N -3.491 26.485 43.050 -4.381 3.580 -2.236 H9A NXC 38 NXC H9B H9B H 0 1 N N N N N N -4.204 24.841 43.180 -2.979 2.868 -2.045 H9B NXC 39 NXC H8 H8 H 0 1 N N N N N N -2.825 26.790 45.950 -6.062 3.436 -0.602 H8 NXC 40 NXC H8A H8A H 0 1 N N N N N N -1.170 26.116 45.770 -5.200 3.976 0.615 H8A NXC 41 NXC H8B H8B H 0 1 N N N N N N -1.841 27.202 44.505 -5.878 2.538 0.689 H8B NXC 42 NXC H13 H13 H 0 1 N N N N N N 1.032 20.560 42.144 -0.875 -2.796 2.234 H13 NXC 43 NXC H13A H13A H 0 0 N N N N N N 1.132 19.619 43.698 -0.489 -1.403 2.871 H13A NXC 44 NXC H14 H14 H 0 1 N N N N N N -0.590 18.136 42.998 0.721 -1.643 0.422 H14 NXC 45 NXC H14A H14A H 0 0 N N N N N N -1.046 19.177 41.626 1.049 -2.923 1.276 H14A NXC 46 NXC H15 H15 H 0 1 N N N N N N 1.096 18.846 40.542 2.229 -1.732 2.812 H15 NXC 47 NXC H15A H15A H 0 0 N N N N N N 1.774 18.047 42.010 1.631 -0.354 2.320 H15A NXC 48 NXC H16 H16 H 0 1 N N N N N N 1.535 14.204 42.697 5.484 -3.069 1.132 H16 NXC 49 NXC H16A H16A H 0 0 N N N N N N 1.388 15.850 43.356 4.384 -3.287 2.252 H16A NXC 50 NXC H17 H17 H 0 1 N N N N N N 0.484 14.166 44.959 6.479 -3.715 3.106 H17 NXC 51 NXC H17A H17A H 0 0 N N N N N N -0.813 15.258 44.367 5.837 -2.458 3.846 H17A NXC 52 NXC H17B H17B H 0 0 N N N N N N -0.665 13.596 43.702 6.943 -2.240 2.720 H17B NXC 53 NXC O3 O3 O 0 1 N Y N N N N 1.998 17.030 40.771 3.470 0.635 0.786 O3 NXC 54 NXC C18 C18 C 0 1 Y Y N N N N 3.237 16.315 40.771 4.454 1.320 0.096 C18 NXC 55 NXC C19 C19 C 0 1 Y Y N N N N 4.570 17.085 40.771 4.273 2.692 0.117 C19 NXC 56 NXC C20 C20 C 0 1 Y Y N N N N 3.237 14.775 40.771 5.534 0.760 -0.571 C20 NXC 57 NXC C21 C21 C 0 1 Y Y N N N N 4.570 14.005 40.771 6.438 1.581 -1.218 C21 NXC 58 NXC C22 C22 C 0 1 Y Y N N N N 5.904 14.775 40.771 6.253 2.952 -1.194 C22 NXC 59 NXC C23 C23 C 0 1 Y Y N N N N 5.904 16.315 40.771 5.177 3.514 -0.531 C23 NXC 60 NXC N3 N3 N 1 1 N Y N N N N 7.177 14.040 40.771 7.224 3.833 -1.889 N3 NXC 61 NXC O4 O4 O 0 1 N Y N N N N 8.491 14.392 40.771 7.051 5.045 -1.864 O4 NXC 62 NXC O5 O5 O -1 1 N Y N N N N 7.177 12.680 40.771 8.175 3.328 -2.472 O5 NXC 63 NXC H30 H30 H 0 1 N Y N N N N 4.570 18.165 40.771 3.538 3.068 0.571 H30 NXC 64 NXC H31 H31 H 0 1 N Y N N N N 2.302 14.235 40.771 5.659 -0.173 -0.587 H31 NXC 65 NXC H32 H32 H 0 1 N Y N N N N 4.570 12.925 40.771 7.170 1.199 -1.670 H32 NXC 66 NXC H33 H33 H 0 1 N Y N N N N 6.839 16.855 40.771 5.050 4.446 -0.513 H33 NXC 67 # 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 NXC PT N2 SING N N 1 Y N NXC PT CL SING N N 2 Y N NXC C1 C6 DOUB Y N 3 N N NXC C1 PT SING N N 4 Y N NXC C6 C10 SING N N 5 N N NXC C10 N2 SING N N 6 N N NXC C10 H10 SING N N 7 N N NXC C10 H10A SING N N 8 N N NXC N2 C12 SING N N 9 N N NXC C12 H12 SING N N 10 N N NXC C12 H12A SING N N 11 N N NXC C12 H12B SING N N 12 N N NXC C11 N2 SING N N 13 N N NXC C11 H11 SING N N 14 N N NXC C11 H11A SING N N 15 N N NXC C11 H11B SING N N 16 N N NXC C5 C6 SING Y N 17 N N NXC C5 H5 SING N N 18 N N NXC C4 C5 DOUB Y N 19 N N NXC C3 C4 SING Y N 20 N N NXC C3 C2 DOUB Y N 21 N N NXC C3 H3 SING N N 22 N N NXC C2 C1 SING Y N 23 N N NXC C7 C2 SING N N 24 N N NXC C7 N1 SING N N 25 N N NXC C7 H7 SING N N 26 N N NXC C7 H7A SING N N 27 N N NXC N1 C8 SING N N 28 N N NXC N1 PT SING N N 29 Y N NXC C9 N1 SING N N 30 N N NXC C9 H9 SING N N 31 N N NXC C9 H9A SING N N 32 N N NXC C9 H9B SING N N 33 N N NXC C8 H8 SING N N 34 N N NXC C8 H8A SING N N 35 N N NXC C8 H8B SING N N 36 N N NXC C13 C4 SING N N 37 N N NXC C13 H13 SING N N 38 N N NXC C13 H13A SING N N 39 N N NXC C14 C13 SING N N 40 N N NXC C14 H14 SING N N 41 N N NXC C14 H14A SING N N 42 N N NXC C15 C14 SING N N 43 N N NXC C15 H15 SING N N 44 N N NXC C15 H15A SING N N 45 N N NXC P C15 SING N N 46 N N NXC P O1 SING N N 47 N N NXC O2 P DOUB N N 48 N N NXC O1 C16 SING N N 49 N N NXC C16 C17 SING N N 50 N N NXC C16 H16 SING N N 51 N N NXC C16 H16A SING N N 52 N N NXC C17 H17 SING N N 53 N N NXC C17 H17A SING N N 54 N N NXC C17 H17B SING N N 55 N N NXC P O3 SING N N 56 N N NXC O3 C18 SING N N 57 N N NXC C19 C18 DOUB Y N 58 N N NXC C18 C20 SING Y N 59 N N NXC C20 C21 DOUB Y N 60 N N NXC C21 C22 SING N N 61 N N NXC C22 C23 DOUB Y N 62 N N NXC C19 C23 SING N N 63 N N NXC C22 N3 SING Y N 64 N N NXC N3 O4 DOUB N N 65 N N NXC N3 O5 SING Y N 66 N N NXC C19 H30 SING N N 67 N N NXC C20 H31 SING N N 68 N N NXC C21 H32 SING N N 69 N N NXC C23 H33 SING N N 70 N 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 NXC InChI InChI 1.02 "InChI=1S/C23H33N3O5P.ClH.Pt/c1-6-30-32(29,31-23-11-9-22(10-12-23)26(27)28)13-7-8-19-14-20(17-24(2)3)16-21(15-19)18-25(4)5;;/h9-12,14-15H,6-8,13,17-18H2,1-5H3;1H;/q;;+1/p-1/t32-;;/m0../s1" NXC InChIKey InChI 1.02 LZKZTXFYNVLFNV-GDCSGTLQSA-M NXC SMILES_CANONICAL CACTVS 3.352 "CCO[P@@](=O)(CCCc1cc2CN(C)(C)|[Pt]3(Cl)|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O" NXC SMILES CACTVS 3.352 "CCO[P](=O)(CCCc1cc2CN(C)(C)|[Pt]3(Cl)|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O" NXC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCO[P@@](=O)(CCCc1cc2c3c(c1)C[N]([Pt]3([N](C2)(C)C)Cl)(C)C)Oc4ccc(cc4)[N+](=O)[O-]" NXC SMILES "OpenEye OEToolkits" 1.7.0 "CCOP(=O)(CCCc1cc2c3c(c1)C[N]([Pt]3([N](C2)(C)C)Cl)(C)C)Oc4ccc(cc4)[N+](=O)[O-]" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NXC _pdbx_chem_comp_synonyms.name "ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [(dimethylamino)methyl]-phenyl)propyl]phosphonate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id NXC _pdbx_chem_comp_pcm.modified_residue_id SER _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom P _pdbx_chem_comp_pcm.modified_residue_id_linking_atom OG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? # 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 NXC PT 4 "square plane" "square planar" SPL FindGeo 1 NXC PT 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 NXC _pdbx_chem_comp_atom_coordination_sphere.atom_id PT _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SPL{Pt,C,Cl,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 NXC "Modify synonyms" 2021-03-13 RCSB NXC "Modify PCM" 2024-09-27 PDBE NXC "Modify leaving atom flag" 2025-11-11 RCSB NXC "Other modification" 2026-07-17 RCSB NXC "Other modification" 2026-07-31 RCSB NXC "Other modification" 2026-09-16 RCSB #