data_N2N # _chem_comp.id N2N _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 2017-01-23 _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 N2N _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 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 N2N C01 C1 C 0 1 N N N -12.084 12.031 -3.507 -12.084 12.031 -3.507 C01 N2N 1 N2N O02 O1 O 0 1 N N N -12.683 13.083 -4.214 -12.683 13.083 -4.214 O02 N2N 2 N2N C03 C2 C 0 1 Y N N -12.960 12.781 -5.554 -12.960 12.781 -5.554 C03 N2N 3 N2N C04 C3 C 0 1 Y N N -11.932 12.390 -6.402 -11.932 12.390 -6.402 C04 N2N 4 N2N C05 C4 C 0 1 Y N N -12.196 12.092 -7.733 -12.196 12.092 -7.733 C05 N2N 5 N2N C06 C5 C 0 1 N N R -11.121 11.674 -8.635 -11.121 11.674 -8.635 C06 N2N 6 N2N C07 C6 C 0 1 Y N N -10.076 10.780 -7.819 -10.076 10.780 -7.819 C07 N2N 7 N2N C08 C7 C 0 1 Y N N -10.572 9.476 -7.271 -10.572 9.476 -7.271 C08 N2N 8 N2N C09 C8 C 0 1 Y N N -9.634 8.603 -6.495 -9.634 8.603 -6.495 C09 N2N 9 N2N O10 O2 O 0 1 N N N -9.816 7.360 -5.880 -9.816 7.360 -5.880 O10 N2N 10 N2N C11 C9 C 0 1 N N N -8.647 7.084 -5.157 -8.647 7.084 -5.157 C11 N2N 11 N2N O12 O3 O 0 1 N N N -7.668 8.006 -5.551 -7.668 8.006 -5.551 O12 N2N 12 N2N C13 C10 C 0 1 Y N N -8.309 9.001 -6.297 -8.309 9.001 -6.297 C13 N2N 13 N2N C14 C11 C 0 1 Y N N -7.817 10.308 -6.850 -7.817 10.308 -6.850 C14 N2N 14 N2N C15 C12 C 0 1 Y N N -8.752 11.190 -7.623 -8.752 11.190 -7.623 C15 N2N 15 N2N C16 C13 C 0 1 N N R -8.271 12.499 -8.184 -8.271 12.499 -8.184 C16 N2N 16 N2N N17 N1 N 0 1 N N N -7.348 13.063 -7.313 -7.348 13.063 -7.313 N17 N2N 17 N2N C18 C14 C 0 1 N N N -6.189 13.760 -7.854 -6.189 13.760 -7.854 C18 N2N 18 N2N O19 O4 O 0 1 N N N -6.057 13.834 -9.029 -6.057 13.834 -9.029 O19 N2N 19 N2N C20 C15 C 0 1 N N N -5.157 14.396 -6.918 -5.157 14.396 -6.918 C20 N2N 20 N2N C21 C16 C 0 1 N N N -3.713 14.157 -7.369 -3.713 14.157 -7.369 C21 N2N 21 N2N C29 C17 C 0 1 N N S -9.382 13.481 -8.425 -9.382 13.481 -8.425 C29 N2N 22 N2N C30 C18 C 0 1 N N N -9.174 14.863 -8.971 -9.174 14.863 -8.971 C30 N2N 23 N2N O31 O5 O 0 1 N N N -10.414 15.236 -9.724 -10.414 15.236 -9.724 O31 N2N 24 N2N C32 C19 C 0 1 N N N -11.223 13.990 -9.922 -11.223 13.990 -9.922 C32 N2N 25 N2N O33 O6 O 0 1 N N N -12.272 13.906 -10.497 -12.272 13.906 -10.497 O33 N2N 26 N2N C34 C20 C 0 1 N N R -10.465 12.869 -9.269 -10.465 12.869 -9.269 C34 N2N 27 N2N C35 C21 C 0 1 Y N N -13.498 12.181 -8.210 -13.498 12.181 -8.210 C35 N2N 28 N2N C36 C22 C 0 1 Y N N -14.527 12.572 -7.363 -14.527 12.572 -7.363 C36 N2N 29 N2N O37 O7 O 0 1 N N N -15.835 12.664 -7.859 -15.835 12.664 -7.859 O37 N2N 30 N2N C38 C23 C 0 1 N N N -16.035 13.749 -8.725 -16.035 13.749 -8.725 C38 N2N 31 N2N C39 C24 C 0 1 Y N N -14.259 12.874 -6.036 -14.259 12.874 -6.036 C39 N2N 32 N2N O40 O8 O 0 1 N N N -15.298 13.269 -5.180 -15.298 13.269 -5.180 O40 N2N 33 N2N CL1 CL1 CL 0 0 N N N -3.334 18.736 -9.774 -3.334 18.736 -9.774 CL1 N2N 34 N2N CL2 CL2 CL 0 0 N N N -0.671 17.741 -10.921 -0.671 17.741 -10.921 CL2 N2N 35 N2N PT1 PT1 PT 0 0 N N N -2.093 17.174 -9.634 -2.093 17.174 -9.634 PT1 N2N 36 N2N C02 C25 C 0 1 N N R -3.366 14.923 -8.648 -3.366 14.923 -8.648 C02 N2N 37 N2N N09 N2 N 0 1 N N N -1.000 15.636 -9.388 -1.000 15.636 -9.388 N09 N2N 38 N2N C10 C26 C 0 1 N N N -1.937 14.479 -9.206 -1.937 14.479 -9.206 C10 N2N 39 N2N N13 N3 N 0 1 N N N -3.368 16.502 -8.393 -3.368 16.502 -8.393 N13 N2N 40 N2N H1 H1 H 0 1 N N N -11.899 12.345 -2.469 -11.899 12.344 -2.469 H1 N2N 41 N2N H2 H2 H 0 1 N N N -12.753 11.158 -3.513 -12.753 11.158 -3.513 H2 N2N 42 N2N H3 H3 H 0 1 N N N -11.130 11.765 -3.985 -11.130 11.765 -3.985 H3 N2N 43 N2N H4 H4 H 0 1 N N N -10.923 12.317 -6.025 -10.923 12.317 -6.025 H4 N2N 44 N2N H5 H5 H 0 1 N N N -11.544 11.043 -9.431 -11.544 11.043 -9.431 H5 N2N 45 N2N H6 H6 H 0 1 N N N -11.595 9.169 -7.434 -11.595 9.169 -7.434 H6 N2N 46 N2N H7 H7 H 0 1 N N N -8.842 7.184 -4.079 -8.842 7.184 -4.079 H7 N2N 47 N2N H8 H8 H 0 1 N N N -8.306 6.061 -5.375 -8.306 6.061 -5.375 H8 N2N 48 N2N H9 H9 H 0 1 N N N -6.793 10.612 -6.691 -6.793 10.612 -6.692 H9 N2N 49 N2N H10 H10 H 0 1 N N N -7.785 12.295 -9.149 -7.785 12.295 -9.149 H10 N2N 50 N2N H11 H11 H 0 1 N N N -7.478 12.991 -6.324 -7.478 12.991 -6.324 H11 N2N 51 N2N H12 H12 H 0 1 N N N -5.338 15.480 -6.882 -5.338 15.480 -6.882 H12 N2N 52 N2N H13 H13 H 0 1 N N N -5.285 13.969 -5.912 -5.286 13.969 -5.912 H13 N2N 53 N2N H14 H14 H 0 1 N N N -3.574 13.081 -7.553 -3.574 13.081 -7.553 H14 N2N 54 N2N H15 H15 H 0 1 N N N -3.034 14.483 -6.567 -3.034 14.483 -6.567 H15 N2N 55 N2N H16 H16 H 0 1 N N N -9.844 13.633 -7.438 -9.844 13.633 -7.438 H16 N2N 56 N2N H17 H17 H 0 1 N N N -8.306 14.874 -9.646 -8.306 14.874 -9.646 H17 N2N 57 N2N H18 H18 H 0 1 N N N -9.007 15.572 -8.147 -9.007 15.572 -8.147 H18 N2N 58 N2N H19 H19 H 0 1 N N N -9.905 12.428 -10.107 -9.906 12.428 -10.107 H19 N2N 59 N2N H20 H20 H 0 1 N N N -13.710 11.945 -9.242 -13.710 11.946 -9.242 H20 N2N 60 N2N H21 H21 H 0 1 N N N -17.079 13.755 -9.071 -17.079 13.755 -9.071 H21 N2N 61 N2N H22 H22 H 0 1 N N N -15.820 14.687 -8.193 -15.820 14.687 -8.193 H22 N2N 62 N2N H23 H23 H 0 1 N N N -15.362 13.656 -9.590 -15.363 13.656 -9.590 H23 N2N 63 N2N H24 H24 H 0 1 N N N -14.948 13.437 -4.313 -14.948 13.437 -4.313 H24 N2N 64 N2N H25 H25 H 0 1 N N N -4.120 14.698 -9.417 -4.120 14.698 -9.417 H25 N2N 65 N2N H26 H26 H 0 1 N N N -0.422 15.490 -10.191 -0.421 15.490 -10.191 H26 N2N 66 N2N H27 H27 H 0 1 N N N -2.077 13.984 -10.178 -2.078 13.984 -10.178 H27 N2N 67 N2N H28 H28 H 0 1 N N N -1.487 13.770 -8.495 -1.487 13.770 -8.495 H28 N2N 68 N2N H29 H29 H 0 1 N N N -3.094 16.710 -7.454 -3.094 16.710 -7.454 H29 N2N 69 N2N HN1 HN1 H 0 1 N N N -0.424 15.746 -8.578 -0.424 15.746 -8.578 HN1 N2N 70 N2N HN2 HN2 H 0 1 N N N -4.273 16.889 -8.569 -4.273 16.889 -8.569 HN2 N2N 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 N2N CL2 PT1 SING N N 1 N2N O33 C32 DOUB N N 2 N2N C32 O31 SING N N 3 N2N C32 C34 SING N N 4 N2N CL1 PT1 SING N N 5 N2N O31 C30 SING N N 6 N2N PT1 N09 SING N N 7 N2N PT1 N13 SING N N 8 N2N N09 C10 SING N N 9 N2N C34 C06 SING N N 10 N2N C34 C29 SING N N 11 N2N C10 C02 SING N N 12 N2N O19 C18 DOUB N N 13 N2N C30 C29 SING N N 14 N2N C38 O37 SING N N 15 N2N C02 N13 SING N N 16 N2N C02 C21 SING N N 17 N2N C06 C07 SING N N 18 N2N C06 C05 SING N N 19 N2N C29 C16 SING N N 20 N2N C35 C05 DOUB Y N 21 N2N C35 C36 SING Y N 22 N2N C16 C15 SING N N 23 N2N C16 N17 SING N N 24 N2N O37 C36 SING N N 25 N2N C18 N17 SING N N 26 N2N C18 C20 SING N N 27 N2N C07 C15 DOUB Y N 28 N2N C07 C08 SING Y N 29 N2N C05 C04 SING Y N 30 N2N C15 C14 SING Y N 31 N2N C21 C20 SING N N 32 N2N C36 C39 DOUB Y N 33 N2N C08 C09 DOUB Y N 34 N2N C14 C13 DOUB Y N 35 N2N C09 C13 SING Y N 36 N2N C09 O10 SING N N 37 N2N C04 C03 DOUB Y N 38 N2N C13 O12 SING N N 39 N2N C39 C03 SING Y N 40 N2N C39 O40 SING N N 41 N2N O10 C11 SING N N 42 N2N C03 O02 SING N N 43 N2N O12 C11 SING N N 44 N2N O02 C01 SING N N 45 N2N C01 H1 SING N N 46 N2N C01 H2 SING N N 47 N2N C01 H3 SING N N 48 N2N C04 H4 SING N N 49 N2N C06 H5 SING N N 50 N2N C08 H6 SING N N 51 N2N C11 H7 SING N N 52 N2N C11 H8 SING N N 53 N2N C14 H9 SING N N 54 N2N C16 H10 SING N N 55 N2N N17 H11 SING N N 56 N2N C20 H12 SING N N 57 N2N C20 H13 SING N N 58 N2N C21 H14 SING N N 59 N2N C21 H15 SING N N 60 N2N C29 H16 SING N N 61 N2N C30 H17 SING N N 62 N2N C30 H18 SING N N 63 N2N C34 H19 SING N N 64 N2N C35 H20 SING N N 65 N2N C38 H21 SING N N 66 N2N C38 H22 SING N N 67 N2N C38 H23 SING N N 68 N2N O40 H24 SING N N 69 N2N C02 H25 SING N N 70 N2N N09 H26 SING N N 71 N2N C10 H27 SING N N 72 N2N C10 H28 SING N N 73 N2N N13 H29 SING N N 74 N2N HN1 N09 SING N N 75 N2N 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 N2N SMILES ACDLabs 12.01 "COc6cc(C4c1c(cc2c(c1)OCO2)C(NC(CCC3N[Pt](Cl)(Cl)NC3)=O)C5COC(C45)=O)cc(c6O)OC" N2N 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+;;;/m1.../s1" N2N InChIKey InChI 1.03 PTKKCRGGEZZAPV-BFZFYWOISA-L N2N 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" N2N 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" N2N 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" N2N 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 N2N "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" N2N "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-[(4R)-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 N2N "Create component" 2017-01-23 PDBJ N2N "Initial release" 2017-08-23 RCSB N2N "Other modification" 2017-12-06 RCSB #