data_DVW # _chem_comp.id DVW _chem_comp.name "five-coordinate platinum(II) compound" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N7 O5 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2018-04-20 _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 728.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVW _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 6F60 _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 DVW C11 C1 C 0 1 N N N 28.999 -12.521 92.391 ? ? ? C11 DVW 1 DVW C12 C2 C 0 1 N N N 29.905 -11.854 91.361 ? ? ? C12 DVW 2 DVW PT PT1 PT 0 0 N N N 28.061 -11.862 90.312 ? ? ? PT DVW 3 DVW C7 C3 C 0 1 Y N N 23.450 -13.133 89.648 ? ? ? C7 DVW 4 DVW C6A C4 C 0 1 Y N N 24.331 -12.429 88.877 ? ? ? C6A DVW 5 DVW C6 C5 C 0 1 Y N N 23.737 -11.970 87.732 ? ? ? C6 DVW 6 DVW C5 C6 C 0 1 Y N N 24.465 -11.222 86.840 ? ? ? C5 DVW 7 DVW C4A C7 C 0 1 Y N N 25.798 -10.973 87.129 ? ? ? C4A DVW 8 DVW C4 C8 C 0 1 Y N N 26.468 -10.219 86.161 ? ? ? C4 DVW 9 DVW C3 C9 C 0 1 Y N N 27.803 -9.903 86.345 ? ? ? C3 DVW 10 DVW C2 C10 C 0 1 Y N N 28.390 -10.362 87.504 ? ? ? C2 DVW 11 DVW N1 N1 N 0 1 Y N N 27.675 -11.153 88.432 ? ? ? N1 DVW 12 DVW C1A C11 C 0 1 Y N N 26.398 -11.454 88.314 ? ? ? C1A DVW 13 DVW C10 C12 C 0 1 Y N N 25.684 -12.239 89.255 ? ? ? C10 DVW 14 DVW N10 N2 N 0 1 Y N N 26.096 -12.748 90.535 ? ? ? N10 DVW 15 DVW C9 C13 C 0 1 Y N N 25.189 -13.503 91.199 ? ? ? C9 DVW 16 DVW C8 C14 C 0 1 Y N N 23.877 -13.676 90.814 ? ? ? C8 DVW 17 DVW C2A C15 C 0 1 N N N 29.834 -10.049 87.756 ? ? ? C2A DVW 18 DVW C9A C16 C 0 1 N N N 25.445 -14.178 92.465 ? ? ? C9A DVW 19 DVW CA C17 C 0 1 Y N N 30.221 -17.123 88.612 ? ? ? CA DVW 20 DVW CB C18 C 0 1 Y N N 30.245 -16.178 89.207 ? ? ? CB DVW 21 DVW CM1 C19 C 0 1 N N N 30.147 -14.634 86.526 ? ? ? CM1 DVW 22 DVW N12 N3 N 0 1 Y N N 29.576 -14.428 87.867 ? ? ? N12 DVW 23 DVW C52 C20 C 0 1 Y N N 29.663 -15.217 88.973 ? ? ? C52 DVW 24 DVW C42 C21 C 0 1 Y N N 28.946 -14.536 89.957 ? ? ? C42 DVW 25 DVW N3 N4 N 0 1 Y N N 28.432 -13.434 89.431 ? ? ? N3 DVW 26 DVW C22 C22 C 0 1 Y N N 28.804 -13.354 88.141 ? ? ? C22 DVW 27 DVW H1 H1 H 0 1 N N N 29.125 -13.590 92.619 ? ? ? H1 DVW 28 DVW H2 H2 H 0 1 N N N 28.726 -11.980 93.309 ? ? ? H2 DVW 29 DVW H3 H3 H 0 1 N N N 30.309 -10.867 91.632 ? ? ? H3 DVW 30 DVW H4 H4 H 0 1 N N N 30.709 -12.477 90.941 ? ? ? H4 DVW 31 DVW H5 H5 H 0 1 N N N 22.425 -13.255 89.332 ? ? ? H5 DVW 32 DVW H6 H6 H 0 1 N N N 22.700 -12.195 87.531 ? ? ? H6 DVW 33 DVW H7 H7 H 0 1 N N N 24.012 -10.838 85.938 ? ? ? H7 DVW 34 DVW H8 H8 H 0 1 N N N 25.947 -9.885 85.276 ? ? ? H8 DVW 35 DVW H9 H9 H 0 1 N N N 28.356 -9.327 85.618 ? ? ? H9 DVW 36 DVW H10 H10 H 0 1 N N N 23.196 -14.239 91.435 ? ? ? H10 DVW 37 DVW H11 H11 H 0 1 N N N 30.142 -10.486 88.717 ? ? ? H11 DVW 38 DVW H12 H12 H 0 1 N N N 30.447 -10.473 86.947 ? ? ? H12 DVW 39 DVW H13 H13 H 0 1 N N N 29.972 -8.958 87.788 ? ? ? H13 DVW 40 DVW H14 H14 H 0 1 N N N 24.541 -14.719 92.782 ? ? ? H14 DVW 41 DVW H15 H15 H 0 1 N N N 26.274 -14.890 92.340 ? ? ? H15 DVW 42 DVW H16 H16 H 0 1 N N N 25.713 -13.434 93.229 ? ? ? H16 DVW 43 DVW H17 H17 H 0 1 N N N 30.502 -18.095 88.989 ? ? ? H17 DVW 44 DVW H20 H20 H 0 1 N N N 29.874 -13.789 85.877 ? ? ? H20 DVW 45 DVW H21 H21 H 0 1 N N N 31.243 -14.700 86.600 ? ? ? H21 DVW 46 DVW H22 H22 H 0 1 N N N 29.752 -15.567 86.099 ? ? ? H22 DVW 47 DVW H23 H23 H 0 1 N N N 28.829 -14.855 90.982 ? ? ? H23 DVW 48 DVW H24 H24 H 0 1 N N N 28.534 -12.571 87.448 ? ? ? H24 DVW 49 DVW N2 N5 N 0 1 Y N N ? ? ? ? ? ? N2 DVW 50 DVW N4 N6 N 0 1 Y N N ? ? ? ? ? ? N4 DVW 51 DVW N5 N7 N 0 1 Y N N ? ? ? ? ? ? N5 DVW 52 DVW C1 C23 C 0 1 N N S ? ? ? ? ? ? C1 DVW 53 DVW C13 C24 C 0 1 N N S ? ? ? ? ? ? C13 DVW 54 DVW C14 C25 C 0 1 N N S ? ? ? ? ? ? C14 DVW 55 DVW C15 C26 C 0 1 N N R ? ? ? ? ? ? C15 DVW 56 DVW C16 C27 C 0 1 N N S ? ? ? ? ? ? C16 DVW 57 DVW O1 O1 O 0 1 N N N ? ? ? ? ? ? O1 DVW 58 DVW O3 O3 O 0 1 N N N ? ? ? ? ? ? O3 DVW 59 DVW O2 O2 O 0 1 N N N ? ? ? ? ? ? O2 DVW 60 DVW O4 O4 O 0 1 N N N ? ? ? ? ? ? O4 DVW 61 DVW O5 O5 O 0 1 N N N ? ? ? ? ? ? O5 DVW 62 DVW H18 H18 H 0 1 N N N ? ? ? ? ? ? H18 DVW 63 DVW H19 H19 H 0 1 N N N ? ? ? ? ? ? H19 DVW 64 DVW H25 H25 H 0 1 N N N ? ? ? ? ? ? H25 DVW 65 DVW H26 H26 H 0 1 N N N ? ? ? ? ? ? H26 DVW 66 DVW H27 H27 H 0 1 N N N ? ? ? ? ? ? H27 DVW 67 DVW H28 H28 H 0 1 N N N ? ? ? ? ? ? H28 DVW 68 DVW H29 H29 H 0 1 N N N ? ? ? ? ? ? H29 DVW 69 DVW H30 H30 H 0 1 N N N ? ? ? ? ? ? H30 DVW 70 DVW H31 H31 H 0 1 N N N ? ? ? ? ? ? H31 DVW 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 DVW C11 C12 SING N N 1 DVW C11 PT SING N N 2 DVW C12 PT SING N N 3 DVW PT N1 SING N N 4 DVW PT N10 SING N N 5 DVW PT N3 SING N N 6 DVW C7 C6A DOUB Y N 7 DVW C7 C8 SING Y N 8 DVW C6A C6 SING Y N 9 DVW C6A C10 SING Y N 10 DVW C6 C5 DOUB Y N 11 DVW C5 C4A SING Y N 12 DVW C4A C4 DOUB Y N 13 DVW C4A C1A SING Y N 14 DVW C4 C3 SING Y N 15 DVW C3 C2 DOUB Y N 16 DVW C2 N1 SING Y N 17 DVW C2 C2A SING N N 18 DVW N1 C1A DOUB Y N 19 DVW C1A C10 SING Y N 20 DVW C10 N10 DOUB Y N 21 DVW N10 C9 SING Y N 22 DVW C9 C8 DOUB Y N 23 DVW C9 C9A SING N N 24 DVW CA CB DOUB Y N 25 DVW CB C52 SING N N 26 DVW CM1 N12 SING N N 27 DVW N12 C52 SING Y N 28 DVW N12 C22 SING Y N 29 DVW C52 C42 DOUB Y N 30 DVW C42 N3 SING Y N 31 DVW N3 C22 DOUB Y N 32 DVW C11 H1 SING N N 33 DVW C11 H2 SING N N 34 DVW C12 H3 SING N N 35 DVW C12 H4 SING N N 36 DVW C7 H5 SING N N 37 DVW C6 H6 SING N N 38 DVW C5 H7 SING N N 39 DVW C4 H8 SING N N 40 DVW C3 H9 SING N N 41 DVW C8 H10 SING N N 42 DVW C2A H11 SING N N 43 DVW C2A H12 SING N N 44 DVW C2A H13 SING N N 45 DVW C9A H14 SING N N 46 DVW C9A H15 SING N N 47 DVW C9A H16 SING N N 48 DVW CA H17 SING N N 49 DVW CM1 H20 SING N N 50 DVW CM1 H21 SING N N 51 DVW CM1 H22 SING N N 52 DVW C42 H23 SING N N 53 DVW C22 H24 SING N N 54 DVW CB N2 SING Y N 55 DVW N2 N4 DOUB Y N 56 DVW N4 N5 SING Y N 57 DVW N5 CA SING Y N 58 DVW N5 C1 SING N N 59 DVW C1 C13 SING N N 60 DVW C13 C14 SING N N 61 DVW C14 C15 SING N N 62 DVW C15 C16 SING N N 63 DVW C16 O1 SING N N 64 DVW O1 C1 SING N N 65 DVW C13 O3 SING N N 66 DVW C14 O2 SING N N 67 DVW C15 O4 SING N N 68 DVW C16 O5 SING N N 69 DVW C1 H18 SING N N 70 DVW C13 H19 SING N N 71 DVW C14 H25 SING N N 72 DVW C15 H26 SING N N 73 DVW C16 H27 SING N N 74 DVW O3 H28 SING N N 75 DVW O2 H29 SING N N 76 DVW O4 H30 SING N N 77 DVW O5 H31 SING N N 78 # # 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 DVW InChI InChI 1.03 "InChI=1S/C14H12N2.C11H15N5O5.C2H4.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-15-4-12-2-6(15)5-3-16(14-13-5)10-8(18)7(17)9(19)11(20)21-10;1-2;/h3-8H,1-2H3;2-4,7-11,17-20H,1H3;1-2H2;" DVW InChIKey InChI 1.03 OIWCYKKCLNXBBS-UHFFFAOYSA-N DVW SMILES_CANONICAL CACTVS 3.385 "Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4ccc5ccc6ccc(C)nc6c5n4.C7C[Pt]7" DVW SMILES CACTVS 3.385 "Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4ccc5ccc6ccc(C)nc6c5n4.C7C[Pt]7" DVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6=CN(C(=C6)c7cn(nn7)[C@@H]8[C@H]([C@H]([C@H]([C@H](O8)O)O)O)O)C)C" DVW SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45(CC5)[N]6=CN(C(=C6)c7cn(nn7)C8C(C(C(C(O8)O)O)O)O)C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DVW "Create component" 2018-02-02 RCSB DVW "Initial release" 2018-04-25 RCSB ##