data_P9G # _chem_comp.id P9G _chem_comp.name "diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C23 H27 N8 O7 P Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-02 _chem_comp.pdbx_modified_date 2014-06-27 _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 753.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 4Q8E _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 P9G "O3'" "O3'" O 0 1 N N N 35.993 8.705 5.247 ? ? ? "O3'" P9G 1 P9G OP2 OP2 O 0 1 N N N 33.393 6.417 9.130 ? ? ? OP2 P9G 2 P9G P P P 0 1 N N N 34.527 5.507 9.461 ? ? ? P P9G 3 P9G OP1 OP1 O 0 1 N N N 34.584 4.147 8.862 ? ? ? OP1 P9G 4 P9G "O5'" "O5'" O 0 1 N N N 35.789 6.285 8.886 ? ? ? "O5'" P9G 5 P9G "C5'" "C5'" C 0 1 N N N 35.775 7.714 8.761 ? ? ? "C5'" P9G 6 P9G "C4'" "C4'" C 0 1 N N R 36.421 8.118 7.457 ? ? ? "C4'" P9G 7 P9G "O4'" "O4'" O 0 1 N N N 37.730 7.516 7.363 ? ? ? "O4'" P9G 8 P9G "C1'" "C1'" C 0 1 N N R 37.766 6.582 6.292 ? ? ? "C1'" P9G 9 P9G "C2'" "C2'" C 0 1 N N N 36.316 6.326 5.898 ? ? ? "C2'" P9G 10 P9G "C3'" "C3'" C 0 1 N N S 35.687 7.677 6.195 ? ? ? "C3'" P9G 11 P9G N9 N9 N 0 1 Y N N 38.586 5.462 6.736 ? ? ? N9 P9G 12 P9G C8 C8 C 0 1 Y N N 38.309 4.519 7.697 ? ? ? C8 P9G 13 P9G N7 N7 N 0 1 Y N N 39.310 3.714 7.925 ? ? ? N7 P9G 14 P9G C5 C5 C 0 1 Y N N 40.320 4.174 7.087 ? ? ? C5 P9G 15 P9G C6 C6 C 0 1 Y N N 41.652 3.718 6.910 ? ? ? C6 P9G 16 P9G O6 O6 O 0 1 N N N 42.219 2.758 7.451 ? ? ? O6 P9G 17 P9G N1 N1 N 0 1 Y N N 42.338 4.496 5.980 ? ? ? N1 P9G 18 P9G C2 C2 C 0 1 Y N N 41.816 5.579 5.317 ? ? ? C2 P9G 19 P9G N2 N2 N 0 1 N N N 42.636 6.206 4.459 ? ? ? N2 P9G 20 P9G N3 N3 N 0 1 Y N N 40.584 6.022 5.487 ? ? ? N3 P9G 21 P9G C4 C4 C 0 1 Y N N 39.898 5.278 6.379 ? ? ? C4 P9G 22 P9G PT1 PT1 PT 0 0 N N N 39.363 2.127 9.233 ? ? ? PT1 P9G 23 P9G N12 N12 N 0 1 N N N 39.643 0.865 7.677 ? ? ? N12 P9G 24 P9G N11 N11 N 0 1 N N N 39.416 0.548 10.523 ? ? ? N11 P9G 25 P9G N10 N10 N 0 1 Y N N 39.083 3.394 10.795 ? ? ? N10 P9G 26 P9G C18 C18 C 0 1 Y N N 38.171 3.090 11.747 ? ? ? C18 P9G 27 P9G C13 C13 C 0 1 Y N N 37.980 3.938 12.825 ? ? ? C13 P9G 28 P9G C12 C12 C 0 1 Y N N 37.032 3.626 13.794 ? ? ? C12 P9G 29 P9G C11 C11 C 0 1 Y N N 36.837 4.476 14.871 ? ? ? C11 P9G 30 P9G C10 C10 C 0 1 Y N N 37.593 5.631 14.985 ? ? ? C10 P9G 31 P9G C16 C16 C 0 1 Y N N 39.846 4.530 10.910 ? ? ? C16 P9G 32 P9G C22 C22 C 0 1 Y N N 40.806 4.822 9.957 ? ? ? C22 P9G 33 P9G C21 C21 C 0 1 Y N N 41.547 5.996 10.049 ? ? ? C21 P9G 34 P9G C20 C20 C 0 1 Y N N 41.357 6.854 11.119 ? ? ? C20 P9G 35 P9G C19 C19 C 0 1 Y N N 40.411 6.554 12.087 ? ? ? C19 P9G 36 P9G C15 C15 C 0 1 Y N N 39.656 5.387 11.984 ? ? ? C15 P9G 37 P9G C14 C14 C 0 1 Y N N 38.726 5.088 12.936 ? ? ? C14 P9G 38 P9G C9 C9 C 0 1 Y N N 38.535 5.940 14.013 ? ? ? C9 P9G 39 P9G H1 H1 H 0 1 N N N 35.563 9.512 5.505 ? ? ? H1 P9G 40 P9G H3 H3 H 0 1 N N N 33.831 4.017 8.298 ? ? ? H3 P9G 41 P9G H4 H4 H 0 1 N N N 36.332 8.160 9.598 ? ? ? H4 P9G 42 P9G H5 H5 H 0 1 N N N 34.735 8.072 8.780 ? ? ? H5 P9G 43 P9G H6 H6 H 0 1 N N N 36.518 9.214 7.438 ? ? ? H6 P9G 44 P9G H7 H7 H 0 1 N N N 38.263 7.052 5.431 ? ? ? H7 P9G 45 P9G H8 H8 H 0 1 N N N 35.867 5.529 6.509 ? ? ? H8 P9G 46 P9G H9 H9 H 0 1 N N N 36.228 6.065 4.833 ? ? ? H9 P9G 47 P9G H10 H10 H 0 1 N N N 34.607 7.581 6.379 ? ? ? H10 P9G 48 P9G H11 H11 H 0 1 N N N 37.361 4.452 8.210 ? ? ? H11 P9G 49 P9G H12 H12 H 0 1 N N N 43.285 4.246 5.780 ? ? ? H12 P9G 50 P9G H13 H13 H 0 1 N N N 42.313 7.005 3.952 ? ? ? H13 P9G 51 P9G H14 H14 H 0 1 N N N 43.570 5.874 4.327 ? ? ? H14 P9G 52 P9G H15 H15 H 0 1 N N N 39.714 -0.073 8.017 ? ? ? H15 P9G 53 P9G H16 H16 H 0 1 N N N 38.868 0.934 7.048 ? ? ? H16 P9G 54 P9G H17 H17 H 0 1 N N N 39.294 0.878 11.459 ? ? ? H17 P9G 55 P9G H18 H18 H 0 1 N N N 38.682 -0.092 10.297 ? ? ? H18 P9G 56 P9G H19 H19 H 0 1 N N N 37.590 2.183 11.666 ? ? ? H19 P9G 57 P9G H20 H20 H 0 1 N N N 36.448 2.722 13.707 ? ? ? H20 P9G 58 P9G H21 H21 H 0 1 N N N 36.097 4.238 15.620 ? ? ? H21 P9G 59 P9G H22 H22 H 0 1 N N N 37.450 6.290 15.829 ? ? ? H22 P9G 60 P9G H23 H23 H 0 1 N N N 40.980 4.137 9.140 ? ? ? H23 P9G 61 P9G H24 H24 H 0 1 N N N 42.271 6.238 9.285 ? ? ? H24 P9G 62 P9G H25 H25 H 0 1 N N N 41.945 7.756 11.199 ? ? ? H25 P9G 63 P9G H26 H26 H 0 1 N N N 40.259 7.224 12.920 ? ? ? H26 P9G 64 P9G H27 H27 H 0 1 N N N 39.119 6.845 14.096 ? ? ? H27 P9G 65 P9G OP3 O1 O 0 1 N Y N ? ? ? ? ? ? O1 P9G 66 P9G H29 H29 H 0 1 N N N ? ? ? ? ? ? H29 P9G 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 P9G N2 C2 SING N N 1 P9G "O3'" "C3'" SING N N 2 P9G C2 N3 DOUB Y N 3 P9G C2 N1 SING Y N 4 P9G N3 C4 SING Y N 5 P9G "C2'" "C3'" SING N N 6 P9G "C2'" "C1'" SING N N 7 P9G N1 C6 SING Y N 8 P9G "C3'" "C4'" SING N N 9 P9G "C1'" N9 SING N N 10 P9G "C1'" "O4'" SING N N 11 P9G C4 N9 SING Y N 12 P9G C4 C5 DOUB Y N 13 P9G N9 C8 SING Y N 14 P9G C6 C5 SING Y N 15 P9G C6 O6 DOUB N N 16 P9G C5 N7 SING Y N 17 P9G "O4'" "C4'" SING N N 18 P9G "C4'" "C5'" SING N N 19 P9G N12 PT1 SING N N 20 P9G C8 N7 DOUB Y N 21 P9G N7 PT1 SING N N 22 P9G "C5'" "O5'" SING N N 23 P9G OP1 P SING N N 24 P9G "O5'" P SING N N 25 P9G OP2 P DOUB N N 26 P9G PT1 N11 SING N N 27 P9G PT1 N10 SING N N 28 P9G C22 C21 DOUB Y N 29 P9G C22 C16 SING Y N 30 P9G C21 C20 SING Y N 31 P9G N10 C16 DOUB Y N 32 P9G N10 C18 SING Y N 33 P9G C16 C15 SING Y N 34 P9G C20 C19 DOUB Y N 35 P9G C18 C13 DOUB Y N 36 P9G C15 C19 SING Y N 37 P9G C15 C14 DOUB Y N 38 P9G C13 C14 SING Y N 39 P9G C13 C12 SING Y N 40 P9G C14 C9 SING Y N 41 P9G C12 C11 DOUB Y N 42 P9G C9 C10 DOUB Y N 43 P9G C11 C10 SING Y N 44 P9G "O3'" H1 SING N N 45 P9G OP1 H3 SING N N 46 P9G "C5'" H4 SING N N 47 P9G "C5'" H5 SING N N 48 P9G "C4'" H6 SING N N 49 P9G "C1'" H7 SING N N 50 P9G "C2'" H8 SING N N 51 P9G "C2'" H9 SING N N 52 P9G "C3'" H10 SING N N 53 P9G C8 H11 SING N N 54 P9G N1 H12 SING N N 55 P9G N2 H13 SING N N 56 P9G N2 H14 SING N N 57 P9G N12 H15 SING N N 58 P9G N12 H16 SING N N 59 P9G N11 H17 SING N N 60 P9G N11 H18 SING N N 61 P9G C18 H19 SING N N 62 P9G C12 H20 SING N N 63 P9G C11 H21 SING N N 64 P9G C10 H22 SING N N 65 P9G C22 H23 SING N N 66 P9G C21 H24 SING N N 67 P9G C20 H25 SING N N 68 P9G C19 H26 SING N N 69 P9G C9 H27 SING N N 70 P9G P OP3 SING N N 71 P9G OP3 H29 SING N N 72 # # 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 P9G SMILES ACDLabs 12.01 "O=P(O)(O)OCC6OC(n2cn(c1c2N=C(N)NC1=O)[Pt](N)(N)n5c3ccccc3c4ccccc4c5)CC6O" P9G InChI InChI 1.03 "InChI=1S/C13H9N.C10H14N5O7P.2H2N.Pt/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;;/h1-9H;3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);2*1H2;/q;;2*-1;+2/t;4-,5+,6+;;;/m.0.../s1" P9G InChIKey InChI 1.03 ZHXCYGVJRWIEAF-LKLUREFCSA-N P9G SMILES_CANONICAL CACTVS 3.385 "N[Pt](N)(|n1cc2ccccc2c3ccccc13)|n4cn([C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6nc(N)[nH]c(=O)c46" P9G SMILES CACTVS 3.385 "N[Pt](N)(|n1cc2ccccc2c3ccccc13)|n4cn([CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6nc(N)[nH]c(=O)c46" P9G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=[N](C3=C2N=C(NC3=O)N)[Pt](N)(N)[N]4=C5C=CC=CC5=C6C=CC=CC6=C4)COP(=O)(O)O)O" P9G SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=[N](C3=C2N=C(NC3=O)N)[Pt](N)(N)[N]4=C5C=CC=CC5=C6C=CC=CC6=C4)COP(=O)(O)O)O" # # 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 P9G "SYSTEMATIC NAME" ACDLabs 12.01 "diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum" P9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis(azanyl)-[2-azanyl-6-oxidanylidene-9-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]-1H-purin-7-yl]-phenanthridin-5-yl-platinum" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P9G "Create component" 2014-05-02 RCSB P9G "Initial release" 2014-07-02 RCSB ##