data_RUH # _chem_comp.id RUH _chem_comp.name "(ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 Cl N2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-29 _chem_comp.pdbx_modified_date 2016-05-27 _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 378.882 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5CP6 _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 RUH RU1 RU1 RU 0 0 N N N -63.845 -16.276 61.432 -63.845 -16.276 61.432 RU1 RUH 1 RUH C6A C1 C 0 1 Y N N -65.048 -14.869 60.207 -65.048 -14.869 60.207 C6A RUH 2 RUH N1B N1 N 0 1 N N N -63.165 -15.601 63.348 -63.165 -15.601 63.348 N1B RUH 3 RUH C2A C2 C 0 1 Y N N -65.434 -17.274 60.375 -65.434 -17.274 60.375 C2A RUH 4 RUH N2B N2 N 0 1 N N N -63.063 -18.069 62.329 -63.063 -18.069 62.329 N2B RUH 5 RUH C2B C3 C 0 1 N N N -62.457 -17.856 63.667 -62.457 -17.856 63.667 C2B RUH 6 RUH C1B C4 C 0 1 N N N -63.142 -16.705 64.335 -63.142 -16.705 64.335 C1B RUH 7 RUH C3A C5 C 0 1 Y N N -65.813 -17.146 61.718 -65.813 -17.146 61.718 C3A RUH 8 RUH C4A C6 C 0 1 Y N N -65.777 -15.875 62.332 -65.777 -15.875 62.332 C4A RUH 9 RUH C5A C7 C 0 1 Y N N -65.441 -14.734 61.589 -65.441 -14.734 61.589 C5A RUH 10 RUH C1A C8 C 0 1 Y N N -65.062 -16.140 59.583 -65.062 -16.140 59.583 C1A RUH 11 RUH C10 C9 C 0 1 N N N -64.658 -16.293 58.154 -64.658 -16.293 58.154 C10 RUH 12 RUH C9A C10 C 0 1 N N N -63.767 -15.156 57.744 -63.767 -15.156 57.744 C9A RUH 13 RUH C14 C11 C 0 1 N N N -62.915 -15.463 56.574 -62.915 -15.463 56.574 C14 RUH 14 RUH C13 C12 C 0 1 N N N -61.896 -14.424 56.295 -61.896 -14.424 56.295 C13 RUH 15 RUH C12 C13 C 0 1 N N N -61.836 -13.254 56.901 -61.836 -13.254 56.901 C12 RUH 16 RUH C11 C14 C 0 1 N N N -62.778 -12.866 57.972 -62.778 -12.866 57.972 C11 RUH 17 RUH C8A C15 C 0 1 N N N -63.725 -13.968 58.348 -63.725 -13.968 58.348 C8A RUH 18 RUH C7A C16 C 0 1 N N N -64.659 -13.644 59.459 -64.659 -13.644 59.459 C7A RUH 19 RUH CL1 CL1 CL 0 0 N Y N -61.923 -16.236 60.791 -61.923 -16.236 60.791 CL1 RUH 20 RUH H4 H4 H 0 1 N N N -62.581 -18.763 64.277 -62.581 -18.763 64.277 H4 RUH 21 RUH H5 H5 H 0 1 N N N -61.386 -17.633 63.555 -61.386 -17.633 63.555 H5 RUH 22 RUH H6 H6 H 0 1 N N N -62.585 -16.400 65.233 -62.585 -16.400 65.233 H6 RUH 23 RUH H7 H7 H 0 1 N N N -64.168 -16.985 64.617 -64.168 -16.985 64.617 H7 RUH 24 RUH H11 H11 H 0 1 N N N -64.117 -17.242 58.029 -64.117 -17.243 58.029 H11 RUH 25 RUH H12 H12 H 0 1 N N N -65.557 -16.297 57.520 -65.557 -16.297 57.520 H12 RUH 26 RUH H13 H13 H 0 1 N N N -62.398 -16.416 56.760 -62.398 -16.416 56.760 H13 RUH 27 RUH H14 H14 H 0 1 N N N -61.151 -14.640 55.543 -61.151 -14.640 55.543 H14 RUH 28 RUH H15 H15 H 0 1 N N N -61.070 -12.553 56.604 -61.070 -12.553 56.604 H15 RUH 29 RUH H16 H16 H 0 1 N N N -62.198 -12.583 58.863 -62.198 -12.583 58.863 H16 RUH 30 RUH H17 H17 H 0 1 N N N -65.563 -13.175 59.043 -65.563 -13.175 59.043 H17 RUH 31 RUH H18 H18 H 0 1 N N N -64.167 -12.943 60.149 -64.167 -12.943 60.149 H18 RUH 32 RUH H1 H1 H 0 1 N N N -63.561 -15.563 55.690 -63.561 -15.563 55.689 H1 RUH 33 RUH H2 H2 H 0 1 N N N -63.365 -12.002 57.627 -63.365 -12.002 57.627 H2 RUH 34 RUH H3 H3 H 0 1 N N N -63.616 -14.804 63.749 -63.616 -14.804 63.749 H3 RUH 35 RUH H8 H8 H 0 1 N N N -62.228 -15.361 63.094 -62.228 -15.361 63.094 H8 RUH 36 RUH H9 H9 H 0 1 N N N -65.422 -18.255 59.924 -65.422 -18.255 59.924 H9 RUH 37 RUH H10 H10 H 0 1 N N N -62.610 -18.837 61.876 -62.610 -18.837 61.876 H10 RUH 38 RUH H19 H19 H 0 1 N N N -64.037 -18.270 62.433 -64.037 -18.270 62.433 H19 RUH 39 RUH H20 H20 H 0 1 N N N -66.130 -18.013 62.279 -66.130 -18.013 62.279 H20 RUH 40 RUH H21 H21 H 0 1 N N N -66.010 -15.781 63.382 -66.010 -15.781 63.382 H21 RUH 41 RUH H22 H22 H 0 1 N N N -65.476 -13.758 62.049 -65.476 -13.758 62.049 H22 RUH 42 # 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 RUH RU1 CL1 SING N N 1 RUH C6A C5A SING Y N 2 RUH C6A C1A DOUB Y N 3 RUH C6A C7A SING N N 4 RUH N1B C1B SING N N 5 RUH C2A C3A DOUB Y N 6 RUH C2A C1A SING Y N 7 RUH N2B C2B SING N N 8 RUH C2B C1B SING N N 9 RUH C3A C4A SING Y N 10 RUH C4A C5A DOUB Y N 11 RUH C1A C10 SING N N 12 RUH C10 C9A SING N N 13 RUH C9A C14 SING N N 14 RUH C9A C8A DOUB N N 15 RUH C14 C13 SING N N 16 RUH C13 C12 DOUB N N 17 RUH C12 C11 SING N N 18 RUH C11 C8A SING N N 19 RUH C8A C7A SING N N 20 RUH C2B H4 SING N N 21 RUH C2B H5 SING N N 22 RUH C1B H6 SING N N 23 RUH C1B H7 SING N N 24 RUH C10 H11 SING N N 25 RUH C10 H12 SING N N 26 RUH C14 H13 SING N N 27 RUH C13 H14 SING N N 28 RUH C12 H15 SING N N 29 RUH C11 H16 SING N N 30 RUH C7A H17 SING N N 31 RUH C7A H18 SING N N 32 RUH C14 H1 SING N N 33 RUH C11 H2 SING N N 34 RUH N1B H3 SING N N 35 RUH N1B H8 SING N N 36 RUH C2A H9 SING N N 37 RUH N2B H10 SING N N 38 RUH N2B H19 SING N N 39 RUH C3A H20 SING N N 40 RUH C4A H21 SING N N 41 RUH C5A H22 SING N N 42 RUH RU1 C1A SING N N 43 RUH RU1 C2A SING N N 44 RUH RU1 C3A SING N N 45 RUH RU1 C4A SING N N 46 RUH RU1 C5A SING N N 47 RUH RU1 C6A SING N N 48 RUH RU1 N1B SING N N 49 RUH RU1 N2B SING N N 50 # 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 RUH SMILES ACDLabs 12.01 "[Ru]493215(C=68C1=C2C3=C4C5=6CC=7CC=CCC=7C8)(NCCN9)Cl" RUH InChI InChI 1.03 "InChI=1S/C14H10.C2H6N2.ClH.Ru/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;3-1-2-4;;/h1-2H,5-6,9-10H2;3-4H,1-2H2;1H;/q;-2;;+3/p-1" RUH InChIKey InChI 1.03 GYWLGEANONYPCA-UHFFFAOYSA-M RUH SMILES_CANONICAL CACTVS 3.385 "NCCN.Cl[Ru].C1C=CCC2=C1CC3=C(C2)C=CC=C3" RUH SMILES CACTVS 3.385 "NCCN.Cl[Ru].C1C=CCC2=C1CC3=C(C2)C=CC=C3" RUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1C[N][Ru]23456([N]1)(C7=C2C38=C4(C5=C67)CC9=C(C8)CC=CC9)Cl" RUH SMILES "OpenEye OEToolkits" 2.0.4 "C1C[N][Ru]23456([N]1)(C7=C2C38=C4(C5=C67)CC9=C(C8)CC=CC9)Cl" # 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 RUH "SYSTEMATIC NAME" ACDLabs 12.01 "chloro(ethane-1,2-diylbisazanido-kappaN)[(1,2,3,4,4a,9a-eta)-5,8,9,10-tetrahydroanthracene-1,2,3,4-tetrayl]ruthenium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUH "Create component" 2015-07-29 PDBJ RUH "Modify formula" 2015-08-27 PDBJ RUH "Modify formula" 2016-01-15 PDBJ RUH "Initial release" 2016-06-01 RCSB #