data_N2R # _chem_comp.id N2R _chem_comp.name "dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 Cl2 N3 O8 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-15 _chem_comp.pdbx_modified_date 2017-12-06 _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 779.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2R _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 5GWI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 N2R CL1 CL1 CL 0 0 N N N -10.521 25.657 3.146 -10.521 25.657 3.146 CL1 N2R 1 N2R CL2 CL2 CL 0 0 N N N -13.157 26.143 4.638 -13.157 26.143 4.638 CL2 N2R 2 N2R PT PT1 PT 0 0 N N N -11.716 24.765 4.479 -11.716 24.765 4.479 PT N2R 3 N2R C01 C1 C 0 1 N N N -2.283 16.805 5.286 -2.283 16.805 5.286 C01 N2R 4 N2R C02 C2 C 0 1 N N S -11.221 22.021 4.679 -11.221 22.021 4.679 C02 N2R 5 N2R O02 O1 O 0 1 N N N -1.496 17.891 4.878 -1.496 17.891 4.878 O02 N2R 6 N2R C03 C3 C 0 1 Y N N -1.238 18.819 5.894 -1.238 18.819 5.894 C03 N2R 7 N2R C04 C4 C 0 1 Y N N -2.280 19.314 6.670 -2.280 19.314 6.670 C04 N2R 8 N2R C05 C5 C 0 1 Y N N -2.024 20.239 7.674 -2.024 20.239 7.674 C05 N2R 9 N2R C06 C6 C 0 1 N N R -3.103 20.773 8.507 -3.103 20.773 8.507 C06 N2R 10 N2R C07 C7 C 0 1 Y N N -4.189 19.633 8.780 -4.189 19.633 8.780 C07 N2R 11 N2R C08 C8 C 0 1 Y N N -3.741 18.449 9.582 -3.741 18.449 9.582 C08 N2R 12 N2R C09 C9 C 0 1 Y N N -4.715 17.348 9.870 -4.715 17.348 9.870 C09 N2R 13 N2R N09 N1 N 0 1 N N N -12.780 23.806 5.731 -12.780 23.806 5.731 N09 N2R 14 N2R C10 C10 C 0 1 N N N -12.565 22.345 5.476 -12.565 22.345 5.476 C10 N2R 15 N2R O10 O2 O 0 1 N N N -4.577 16.149 10.576 -4.577 16.149 10.576 O10 N2R 16 N2R C11 C11 C 0 1 N N N -5.785 15.451 10.448 -5.785 15.451 10.448 C11 N2R 17 N2R O12 O3 O 0 1 N N N -6.711 16.289 9.812 -6.711 16.289 9.812 O12 N2R 18 N2R C13 C12 C 0 1 Y N N -6.029 17.439 9.401 -6.029 17.439 9.401 C13 N2R 19 N2R N13 N2 N 0 1 N N N -10.416 23.376 4.417 -10.416 23.376 4.417 N13 N2R 20 N2R C14 C13 C 0 1 Y N N -6.472 18.630 8.601 -6.472 18.630 8.601 C14 N2R 21 N2R C15 C14 C 0 1 Y N N -5.502 19.736 8.303 -5.502 19.736 8.303 C15 N2R 22 N2R C16 C15 C 0 1 N N R -5.935 20.935 7.504 -5.935 20.935 7.504 C16 N2R 23 N2R N17 N3 N 0 1 N N N -6.813 20.534 6.503 -6.813 20.534 6.503 N17 N2R 24 N2R C18 C16 C 0 1 N N N -7.952 21.372 6.147 -7.952 21.372 6.147 C18 N2R 25 N2R O19 O4 O 0 1 N N N -8.129 22.396 6.716 -8.129 22.396 6.716 O19 N2R 26 N2R C20 C17 C 0 1 N N N -8.922 20.942 5.044 -8.922 20.942 5.044 C20 N2R 27 N2R C21 C18 C 0 1 N N N -10.382 21.035 5.496 -10.382 21.035 5.496 C21 N2R 28 N2R C29 C19 C 0 1 N N S -4.788 21.667 6.865 -4.788 21.667 6.865 C29 N2R 29 N2R C30 C20 C 0 1 N N N -4.950 22.909 6.038 -4.950 22.909 6.038 C30 N2R 30 N2R O31 O5 O 0 1 N N N -3.688 23.704 6.176 -3.688 23.704 6.176 O31 N2R 31 N2R C32 C21 C 0 1 N N N -2.912 23.136 7.326 -2.912 23.136 7.326 C32 N2R 32 N2R O33 O6 O 0 1 N N N -1.856 23.530 7.735 -1.856 23.530 7.735 O33 N2R 33 N2R C34 C22 C 0 1 N N R -3.715 21.988 7.868 -3.715 21.988 7.868 C34 N2R 34 N2R C35 C23 C 0 1 Y N N -0.721 20.661 7.902 -0.721 20.661 7.902 C35 N2R 35 N2R C36 C24 C 0 1 Y N N 0.319 20.168 7.128 0.319 20.168 7.128 C36 N2R 36 N2R O37 O7 O 0 1 N N N 1.629 20.608 7.365 1.629 20.608 7.365 O37 N2R 37 N2R C38 C25 C 0 1 N N N 1.813 21.975 7.115 1.813 21.975 7.115 C38 N2R 38 N2R C39 C26 C 0 1 Y N N 0.062 19.250 6.123 0.062 19.250 6.123 C39 N2R 39 N2R O40 O8 O 0 1 N N N 1.113 18.750 5.340 1.113 18.750 5.340 O40 N2R 40 N2R H1 H1 H 0 1 N N N -2.440 16.125 4.436 -2.440 16.125 4.436 H1 N2R 41 N2R H2 H2 H 0 1 N N N -1.771 16.266 6.097 -1.771 16.266 6.097 H2 N2R 42 N2R H3 H3 H 0 1 N N N -3.255 17.172 5.646 -3.256 17.172 5.646 H3 N2R 43 N2R H4 H4 H 0 1 N N N -11.482 21.571 3.710 -11.482 21.571 3.710 H4 N2R 44 N2R H5 H5 H 0 1 N N N -3.291 18.978 6.492 -3.291 18.979 6.492 H5 N2R 45 N2R H6 H6 H 0 1 N N N -2.687 21.067 9.482 -2.687 21.067 9.482 H6 N2R 46 N2R H7 H7 H 0 1 N N N -2.727 18.390 9.948 -2.727 18.390 9.948 H7 N2R 47 N2R H9 H9 H 0 1 N N N -13.415 21.966 4.890 -13.415 21.966 4.890 H9 N2R 48 N2R H10 H10 H 0 1 N N N -12.527 21.826 6.445 -12.527 21.826 6.445 H10 N2R 49 N2R H11 H11 H 0 1 N N N -6.160 15.170 11.443 -6.160 15.170 11.443 H11 N2R 50 N2R H13 H13 H 0 1 N N N -7.488 18.691 8.240 -7.488 18.691 8.240 H13 N2R 51 N2R H14 H14 H 0 1 N N N -6.446 21.631 8.185 -6.446 21.631 8.185 H14 N2R 52 N2R H15 H15 H 0 1 N N N -6.663 19.668 6.026 -6.663 19.668 6.026 H15 N2R 53 N2R H16 H16 H 0 1 N N N -8.703 19.901 4.764 -8.703 19.901 4.764 H16 N2R 54 N2R H17 H17 H 0 1 N N N -8.778 21.595 4.170 -8.778 21.595 4.170 H17 N2R 55 N2R H18 H18 H 0 1 N N N -10.399 21.354 6.549 -10.399 21.354 6.549 H18 N2R 56 N2R H19 H19 H 0 1 N N N -10.836 20.037 5.408 -10.836 20.037 5.408 H19 N2R 57 N2R H20 H20 H 0 1 N N N -4.329 20.934 6.186 -4.329 20.934 6.186 H20 N2R 58 N2R H21 H21 H 0 1 N N N -5.806 23.495 6.403 -5.806 23.495 6.403 H21 N2R 59 N2R H22 H22 H 0 1 N N N -5.112 22.641 4.984 -5.112 22.641 4.984 H22 N2R 60 N2R H23 H23 H 0 1 N N N -4.277 22.447 8.695 -4.277 22.447 8.695 H23 N2R 61 N2R H24 H24 H 0 1 N N N -0.516 21.376 8.685 -0.516 21.376 8.685 H24 N2R 62 N2R H25 H25 H 0 1 N N N 2.858 22.248 7.321 2.858 22.249 7.321 H25 N2R 63 N2R H26 H26 H 0 1 N N N 1.579 22.190 6.062 1.579 22.190 6.062 H26 N2R 64 N2R H27 H27 H 0 1 N N N 1.146 22.560 7.766 1.146 22.560 7.766 H27 N2R 65 N2R H28 H28 H 0 1 N N N 1.932 19.141 5.621 1.932 19.141 5.621 H28 N2R 66 N2R H8 H8 H 0 1 N N N -5.629 14.544 9.846 -5.629 14.544 9.845 H8 N2R 67 N2R H29 H29 H 0 1 N N N -12.500 24.035 6.663 -12.500 24.035 6.663 H29 N2R 68 N2R H12 H12 H 0 1 N N N -9.974 23.351 3.520 -9.974 23.351 3.520 H12 N2R 69 N2R HN1 HN1 H 0 1 N N N -13.745 24.036 5.606 -13.745 24.036 5.607 HN1 N2R 70 N2R HN2 HN2 H 0 1 N N N -9.724 23.514 5.126 -9.724 23.514 5.126 HN2 N2R 71 # 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 N2R CL1 PT SING N N 1 N2R N13 PT SING N N 2 N2R N13 C02 SING N N 3 N2R PT CL2 SING N N 4 N2R PT N09 SING N N 5 N2R C02 C10 SING N N 6 N2R C02 C21 SING N N 7 N2R O02 C01 SING N N 8 N2R O02 C03 SING N N 9 N2R C20 C21 SING N N 10 N2R C20 C18 SING N N 11 N2R O40 C39 SING N N 12 N2R C10 N09 SING N N 13 N2R C03 C39 DOUB Y N 14 N2R C03 C04 SING Y N 15 N2R C30 O31 SING N N 16 N2R C30 C29 SING N N 17 N2R C39 C36 SING Y N 18 N2R C18 N17 SING N N 19 N2R C18 O19 DOUB N N 20 N2R O31 C32 SING N N 21 N2R N17 C16 SING N N 22 N2R C04 C05 DOUB Y N 23 N2R C29 C16 SING N N 24 N2R C29 C34 SING N N 25 N2R C38 O37 SING N N 26 N2R C36 O37 SING N N 27 N2R C36 C35 DOUB Y N 28 N2R C32 O33 DOUB N N 29 N2R C32 C34 SING N N 30 N2R C16 C15 SING N N 31 N2R C05 C35 SING Y N 32 N2R C05 C06 SING N N 33 N2R C34 C06 SING N N 34 N2R C15 C14 DOUB Y N 35 N2R C15 C07 SING Y N 36 N2R C06 C07 SING N N 37 N2R C14 C13 SING Y N 38 N2R C07 C08 DOUB Y N 39 N2R C13 O12 SING N N 40 N2R C13 C09 DOUB Y N 41 N2R C08 C09 SING Y N 42 N2R O12 C11 SING N N 43 N2R C09 O10 SING N N 44 N2R C11 O10 SING N N 45 N2R C01 H1 SING N N 46 N2R C01 H2 SING N N 47 N2R C01 H3 SING N N 48 N2R C02 H4 SING N N 49 N2R C04 H5 SING N N 50 N2R C06 H6 SING N N 51 N2R C08 H7 SING N N 52 N2R C10 H9 SING N N 53 N2R C10 H10 SING N N 54 N2R C11 H11 SING N N 55 N2R C14 H13 SING N N 56 N2R C16 H14 SING N N 57 N2R N17 H15 SING N N 58 N2R C20 H16 SING N N 59 N2R C20 H17 SING N N 60 N2R C21 H18 SING N N 61 N2R C21 H19 SING N N 62 N2R C29 H20 SING N N 63 N2R C30 H21 SING N N 64 N2R C30 H22 SING N N 65 N2R C34 H23 SING N N 66 N2R C35 H24 SING N N 67 N2R C38 H25 SING N N 68 N2R C38 H26 SING N N 69 N2R C38 H27 SING N N 70 N2R O40 H28 SING N N 71 N2R C11 H8 SING N N 72 N2R N09 H29 SING N N 73 N2R N13 H12 SING N N 74 N2R HN1 N09 SING N N 75 N2R HN2 N13 SING N N 76 # 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 N2R SMILES ACDLabs 12.01 "Cl[Pt]6(Cl)NCC(CCC(NC2c5c(C(c1cc(OC)c(c(c1)OC)O)C3C2COC3=O)cc4OCOc4c5)=O)N6" N2R InChI InChI 1.03 "InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27;;;/h5-8,13,16,22-24,31H,3-4,9-11,27-28H2,1-2H3,(H,29,30);2*1H;/q;;;+2/p-2/t13-,16-,22+,23-,24-;;;/m0.../s1" N2R InChIKey InChI 1.03 PTKKCRGGEZZAPV-FTKFZVBUSA-L N2R SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](NC(=O)CC[C@@H]4N|[Pt](|NC4)(Cl)Cl)c5cc6OCOc6cc25" N2R SMILES CACTVS 3.385 "COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](NC(=O)CC[CH]4N|[Pt](|NC4)(Cl)Cl)c5cc6OCOc6cc25" N2R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)NC(=O)CC[C@H]6C[NH2][Pt]([NH2]6)(Cl)Cl)OCO4" N2R SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)NC(=O)CCC6C[NH2][Pt]([NH2]6)(Cl)Cl)OCO4" # 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 N2R "SYSTEMATIC NAME" ACDLabs 12.01 "dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum" N2R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(5R,5aS,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-8-oxidanylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[(4S)-2,2-bis(chloranyl)-1$l^{4},3$l^{4}-diaza-2$l^{4}-platinacyclopent-4-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2R "Create component" 2016-09-15 PDBJ N2R "Initial release" 2017-08-23 RCSB N2R "Other modification" 2017-12-06 RCSB #