data_N2S # _chem_comp.id N2S _chem_comp.name "chloro{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 Cl 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 744.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2S _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 5GWJ _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 N2S CL CL1 CL 0 0 N N N 37.026 111.389 38.282 37.026 111.389 38.282 CL N2S 1 N2S PT PT1 PT 0 0 N N N 35.560 111.221 36.930 35.560 111.221 36.930 PT N2S 2 N2S C01 C1 C 0 1 N N N 20.602 108.106 36.310 20.602 108.106 36.310 C01 N2S 3 N2S O02 O1 O 0 1 N N N 20.566 106.803 36.816 20.566 106.803 36.816 O02 N2S 4 N2S C03 C2 C 0 1 Y N N 21.815 106.194 36.960 21.815 106.194 36.960 C03 N2S 5 N2S C04 C3 C 0 1 Y N N 22.915 106.727 36.313 22.915 106.727 36.313 C04 N2S 6 N2S C05 C4 C 0 1 Y N N 24.148 106.117 36.439 24.148 106.117 36.439 C05 N2S 7 N2S C06 C5 C 0 1 N N R 25.498 106.800 35.669 25.498 106.800 35.669 C06 N2S 8 N2S C07 C6 C 0 1 Y N N 26.524 105.637 35.333 26.524 105.637 35.333 C07 N2S 9 N2S C08 C7 C 0 1 Y N N 26.125 104.562 34.370 26.125 104.562 34.370 C08 N2S 10 N2S C09 C8 C 0 1 Y N N 27.086 103.459 34.049 27.086 103.459 34.049 C09 N2S 11 N2S O10 O2 O 0 1 N N N 26.991 102.342 33.214 26.991 102.342 33.214 O10 N2S 12 N2S C11 C9 C 0 1 N N N 28.033 101.489 33.603 28.033 101.489 33.603 C11 N2S 13 N2S O12 O3 O 0 1 N N N 29.015 102.304 34.180 29.015 102.304 34.180 O12 N2S 14 N2S C13 C10 C 0 1 Y N N 28.343 103.430 34.654 28.343 103.430 34.654 C13 N2S 15 N2S C14 C11 C 0 1 Y N N 28.738 104.503 35.616 28.738 104.503 35.616 C14 N2S 16 N2S C15 C12 C 0 1 Y N N 27.778 105.605 35.938 27.778 105.605 35.938 C15 N2S 17 N2S C16 C13 C 0 1 N N S 28.253 106.646 36.909 28.253 106.646 36.909 C16 N2S 18 N2S N17 N1 N 0 1 N N N 29.437 107.061 36.361 29.437 107.061 36.361 N17 N2S 19 N2S C18 C14 C 0 1 N N N 30.537 107.659 37.095 30.537 107.659 37.095 C18 N2S 20 N2S O19 O4 O 0 1 N N N 30.450 107.871 38.256 30.450 107.871 38.256 O19 N2S 21 N2S C20 C15 C 0 1 N N N 31.812 107.999 36.314 31.812 107.999 36.314 C20 N2S 22 N2S C21 C16 C 0 1 N N N 32.035 109.467 35.965 32.035 109.467 35.965 C21 N2S 23 N2S C22 C17 C 0 1 N N S 33.376 109.927 36.553 33.376 109.927 36.553 C22 N2S 24 N2S C23 C18 C 0 1 N N N 34.468 108.754 36.596 34.468 108.754 36.596 C23 N2S 25 N2S N24 N2 N 0 1 N N N 35.826 109.340 36.867 35.826 109.340 36.867 N24 N2S 26 N2S N28 N3 N 0 1 N N N 34.075 111.119 35.756 34.075 111.119 35.756 N28 N2S 27 N2S C29 C19 C 0 1 N N S 27.296 107.739 37.350 27.296 107.739 37.350 C29 N2S 28 N2S C30 C20 C 0 1 N N N 27.632 109.195 37.505 27.632 109.195 37.505 C30 N2S 29 N2S O31 O5 O 0 1 N N N 26.317 109.886 37.686 26.317 109.886 37.686 O31 N2S 30 N2S C32 C21 C 0 1 N N N 25.357 109.130 36.832 25.357 109.130 36.832 C32 N2S 31 N2S O33 O6 O 0 1 N N N 24.360 109.545 36.313 24.360 109.545 36.313 O33 N2S 32 N2S C34 C22 C 0 1 N N S 25.894 107.732 36.769 25.894 107.732 36.769 C34 N2S 33 N2S C35 C23 C 0 1 Y N N 24.298 104.993 37.234 24.298 104.993 37.234 C35 N2S 34 N2S C36 C24 C 0 1 Y N N 23.196 104.453 37.883 23.196 104.453 37.883 C36 N2S 35 N2S O37 O7 O 0 1 N N N 23.331 103.301 38.676 23.331 103.301 38.676 O37 N2S 36 N2S C38 C25 C 0 1 N N N 24.650 102.951 39.003 24.650 102.951 39.003 C38 N2S 37 N2S C39 C26 C 0 1 Y N N 21.955 105.058 37.742 21.955 105.058 37.742 C39 N2S 38 N2S O40 O8 O 0 1 N N N 20.840 104.523 38.391 20.840 104.523 38.391 O40 N2S 39 N2S H1 H1 H 0 1 N N N 19.577 108.499 36.233 19.577 108.498 36.233 H1 N2S 40 N2S H2 H2 H 0 1 N N N 21.190 108.745 36.985 21.190 108.745 36.985 H2 N2S 41 N2S H3 H3 H 0 1 N N N 21.068 108.099 35.313 21.068 108.100 35.313 H3 N2S 42 N2S H4 H4 H 0 1 N N N 22.810 107.618 35.711 22.810 107.618 35.711 H4 N2S 43 N2S H5 H5 H 0 1 N N N 25.149 104.582 33.909 25.149 104.582 33.909 H5 N2S 44 N2S H6 H6 H 0 1 N N N 27.670 100.754 34.336 27.670 100.754 34.336 H6 N2S 45 N2S H7 H7 H 0 1 N N N 28.441 100.963 32.727 28.441 100.963 32.728 H7 N2S 46 N2S H8 H8 H 0 1 N N N 29.714 104.483 36.078 29.714 104.483 36.078 H8 N2S 47 N2S H9 H9 H 0 1 N N N 29.553 106.942 35.375 29.553 106.942 35.375 H9 N2S 48 N2S H10 H10 H 0 1 N N N 32.670 107.666 36.917 32.670 107.666 36.917 H10 N2S 49 N2S H11 H11 H 0 1 N N N 31.785 107.433 35.371 31.785 107.433 35.371 H11 N2S 50 N2S H12 H12 H 0 1 N N N 32.052 109.587 34.872 32.052 109.587 34.872 H12 N2S 51 N2S H13 H13 H 0 1 N N N 31.220 110.074 36.388 31.221 110.074 36.388 H13 N2S 52 N2S H14 H14 H 0 1 N N N 33.207 110.266 37.586 33.207 110.266 37.586 H14 N2S 53 N2S H15 H15 H 0 1 N N N 34.210 108.043 37.394 34.210 108.043 37.394 H15 N2S 54 N2S H16 H16 H 0 1 N N N 34.481 108.230 35.629 34.481 108.230 35.629 H16 N2S 55 N2S H19 H19 H 0 1 N N N 28.274 109.351 38.385 28.274 109.351 38.385 H19 N2S 56 N2S H20 H20 H 0 1 N N N 28.144 109.570 36.607 28.144 109.570 36.607 H20 N2S 57 N2S H21 H21 H 0 1 N N N 25.270 104.537 37.349 25.270 104.537 37.349 H21 N2S 58 N2S H22 H22 H 0 1 N N N 24.646 102.041 39.622 24.646 102.041 39.622 H22 N2S 59 N2S H23 H23 H 0 1 N N N 25.219 102.764 38.080 25.219 102.764 38.080 H23 N2S 60 N2S H24 H24 H 0 1 N N N 25.119 103.773 39.563 25.119 103.773 39.563 H24 N2S 61 N2S H25 H25 H 0 1 N N N 21.099 103.752 38.883 21.099 103.752 38.883 H25 N2S 62 N2S H26 H26 H 0 1 N N N 25.181 107.329 34.758 25.181 107.329 34.758 H26 N2S 63 N2S H27 H27 H 0 1 N N N 28.503 106.095 37.828 28.503 106.095 37.827 H27 N2S 64 N2S H17 H17 H 0 1 N N N 27.100 107.448 38.392 27.100 107.448 38.392 H17 N2S 65 N2S H18 H18 H 0 1 N N N 25.345 107.280 37.608 25.345 107.280 37.608 H18 N2S 66 N2S H29 H29 H 0 1 N N N 36.463 109.101 36.134 36.463 109.101 36.134 H29 N2S 67 N2S H28 H28 H 0 1 N N N 33.528 111.956 35.741 33.528 111.956 35.741 H28 N2S 68 N2S HN1 HN1 H 0 1 N N N 36.183 109.008 37.740 36.183 109.008 37.740 HN1 N2S 69 N2S HN2 HN2 H 0 1 N N N 34.329 110.871 34.821 34.329 110.871 34.821 HN2 N2S 70 # 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 N2S CL PT SING N N 1 N2S PT N24 SING N N 2 N2S PT N28 SING N N 3 N2S C01 O02 SING N N 4 N2S O02 C03 SING N N 5 N2S C03 C04 DOUB Y N 6 N2S C03 C39 SING Y N 7 N2S C04 C05 SING Y N 8 N2S C05 C35 DOUB Y N 9 N2S C06 C07 SING N N 10 N2S C06 C34 SING N N 11 N2S C07 C08 SING Y N 12 N2S C07 C15 DOUB Y N 13 N2S C08 C09 DOUB Y N 14 N2S C09 O10 SING N N 15 N2S C09 C13 SING Y N 16 N2S O10 C11 SING N N 17 N2S C11 O12 SING N N 18 N2S O12 C13 SING N N 19 N2S C13 C14 DOUB Y N 20 N2S C14 C15 SING Y N 21 N2S C15 C16 SING N N 22 N2S C16 N17 SING N N 23 N2S C16 C29 SING N N 24 N2S N17 C18 SING N N 25 N2S C18 O19 DOUB N N 26 N2S C18 C20 SING N N 27 N2S C20 C21 SING N N 28 N2S C21 C22 SING N N 29 N2S C22 C23 SING N N 30 N2S C22 N28 SING N N 31 N2S C23 N24 SING N N 32 N2S C29 C30 SING N N 33 N2S C29 C34 SING N N 34 N2S C30 O31 SING N N 35 N2S O31 C32 SING N N 36 N2S C32 O33 DOUB N N 37 N2S C32 C34 SING N N 38 N2S C35 C36 SING Y N 39 N2S C36 O37 SING N N 40 N2S C36 C39 DOUB Y N 41 N2S O37 C38 SING N N 42 N2S C39 O40 SING N N 43 N2S C06 C05 SING N N 44 N2S C01 H1 SING N N 45 N2S C01 H2 SING N N 46 N2S C01 H3 SING N N 47 N2S C04 H4 SING N N 48 N2S C08 H5 SING N N 49 N2S C11 H6 SING N N 50 N2S C11 H7 SING N N 51 N2S C14 H8 SING N N 52 N2S N17 H9 SING N N 53 N2S C20 H10 SING N N 54 N2S C20 H11 SING N N 55 N2S C21 H12 SING N N 56 N2S C21 H13 SING N N 57 N2S C22 H14 SING N N 58 N2S C23 H15 SING N N 59 N2S C23 H16 SING N N 60 N2S C30 H19 SING N N 61 N2S C30 H20 SING N N 62 N2S C35 H21 SING N N 63 N2S C38 H22 SING N N 64 N2S C38 H23 SING N N 65 N2S C38 H24 SING N N 66 N2S O40 H25 SING N N 67 N2S C06 H26 SING N N 68 N2S C16 H27 SING N N 69 N2S C29 H17 SING N N 70 N2S C34 H18 SING N N 71 N2S N24 H29 SING N N 72 N2S N28 H28 SING N N 73 N2S HN1 N24 SING N N 74 N2S HN2 N28 SING N N 75 # 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 N2S SMILES ACDLabs 12.01 "Cl[Pt]6NCC(CCC(NC2c5c(C(c1cc(OC)c(c(c1)OC)O)C3C2COC3=O)cc4OCOc4c5)=O)N6" N2S InChI InChI 1.03 "InChI=1S/C26H31N3O8.ClH.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);1H;/q;;+1/p-1/t13-,16-,22+,23+,24+;;/m0../s1" N2S InChIKey InChI 1.03 UVMRTXMJNLJFNR-LCZKZCLKSA-M N2S 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)c5cc6OCOc6cc25" N2S SMILES CACTVS 3.385 "COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](NC(=O)CC[CH]4N|[Pt](|NC4)Cl)c5cc6OCOc6cc25" N2S 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)OCO4" N2S SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)NC(=O)CCC6C[NH2][Pt]([NH2]6)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 N2S "SYSTEMATIC NAME" ACDLabs 12.01 "chloro{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" N2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(5S,5aS,8aS,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-chloranyl-1$l^{4},3$l^{4}-diaza-2$l^{3}-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 N2S "Create component" 2016-09-15 PDBJ N2S "Initial release" 2017-08-23 RCSB N2S "Other modification" 2017-12-06 RCSB #