data_8CY # _chem_comp.id 8CY _chem_comp.name "ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H15 N2 O6 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2017-02-03 _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 536.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8CY _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 5UJO _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 8CY C1 C1 C 0 1 N N N 4.906 -1.828 -13.462 4.906 -1.828 -13.462 C1 8CY 1 8CY C11 C2 C 0 1 N N N 11.495 7.078 -10.317 11.495 7.078 -10.317 C11 8CY 2 8CY C12 C3 C 0 1 N N N 11.499 6.720 -11.646 11.499 6.720 -11.646 C12 8CY 3 8CY C13 C4 C 0 1 N N N 12.812 6.731 -12.065 12.812 6.731 -12.065 C13 8CY 4 8CY C14 C5 C 0 1 N N N 13.622 7.058 -10.974 13.622 7.058 -10.974 C14 8CY 5 8CY C15 C6 C 0 1 N N N 12.774 7.265 -9.908 12.774 7.265 -9.908 C15 8CY 6 8CY C16 C7 C 0 1 N N N 13.538 3.217 -10.448 13.538 3.217 -10.448 C16 8CY 7 8CY C17 C8 C 0 1 N N N 12.245 3.094 -10.917 12.245 3.094 -10.917 C17 8CY 8 8CY C18 C9 C 0 1 N N N 11.346 3.521 -9.932 11.346 3.521 -9.932 C18 8CY 9 8CY C20 C10 C 0 1 N N N 13.504 3.742 -9.196 13.504 3.742 -9.196 C20 8CY 10 8CY C31 C11 C 0 1 N N R 5.104 2.234 -13.923 5.104 2.234 -13.923 C31 8CY 11 8CY C34 C12 C 0 1 N N R 4.704 0.820 -14.018 4.704 0.820 -14.018 C34 8CY 12 8CY O67 O1 O 0 1 N N N 3.535 3.634 -13.546 3.535 3.634 -13.546 O67 8CY 13 8CY C32 C13 C 0 1 N N N 4.097 3.138 -14.467 4.097 3.138 -14.467 C32 8CY 14 8CY S49 S1 S 0 1 N N N 5.933 -0.405 -13.516 5.933 -0.405 -13.516 S49 8CY 15 8CY C50 C14 C 0 1 N N N 3.506 -1.528 -12.925 3.506 -1.528 -12.925 C50 8CY 16 8CY C52 C15 C 0 1 N N N 2.679 -2.774 -12.703 2.679 -2.774 -12.703 C52 8CY 17 8CY C51 C16 C 0 1 N N N 2.997 -0.295 -12.739 2.997 -0.295 -12.739 C51 8CY 18 8CY C63 C17 C 0 1 N N N 1.636 -0.076 -12.268 1.636 -0.076 -12.268 C63 8CY 19 8CY O65 O2 O 0 1 N N N 1.325 -0.355 -11.166 1.325 -0.355 -11.166 O65 8CY 20 8CY O64 O3 O 0 1 N N N 0.853 0.356 -13.077 0.853 0.356 -13.077 O64 8CY 21 8CY N33 N1 N 0 1 N N N 3.637 0.776 -13.072 3.637 0.776 -13.072 N33 8CY 22 8CY N30 N2 N 0 1 N N N 6.088 2.677 -12.969 6.088 2.677 -12.969 N30 8CY 23 8CY C27 C18 C 0 1 N N N 7.388 2.609 -12.859 7.388 2.609 -12.859 C27 8CY 24 8CY O29 O4 O 0 1 N N N 8.088 2.170 -13.635 8.088 2.170 -13.635 O29 8CY 25 8CY C26 C19 C 0 1 N N N 7.835 3.191 -11.538 7.835 3.191 -11.538 C26 8CY 26 8CY C25 C20 C 0 1 N N N 9.364 3.348 -11.491 9.364 3.348 -11.491 C25 8CY 27 8CY C24 C21 C 0 1 N N N 9.837 3.615 -10.103 9.837 3.615 -10.103 C24 8CY 28 8CY O28 O5 O 0 1 N N N 9.159 3.923 -9.244 9.159 3.923 -9.244 O28 8CY 29 8CY RU RU1 RU 0 0 N N N 12.558 5.192 -10.530 12.558 5.192 -10.530 RU 8CY 30 8CY C19 C22 C 0 1 N N N 12.154 3.922 -8.842 12.154 3.922 -8.842 C19 8CY 31 8CY H1 H1 H 0 1 N N N 4.813 -2.233 -14.480 4.812 -2.233 -14.481 H1 8CY 32 8CY H2 H2 H 0 1 N N N 5.379 -2.578 -12.811 5.379 -2.578 -12.811 H2 8CY 33 8CY H11 H11 H 0 1 N N N 5.766 2.237 -14.802 5.766 2.237 -14.802 H11 8CY 34 8CY H12 H12 H 0 1 N N N 4.373 0.559 -15.034 4.373 0.559 -15.034 H12 8CY 35 8CY H16 H16 H 0 1 N N N 1.688 -2.493 -12.318 1.688 -2.493 -12.318 H16 8CY 36 8CY H17 H17 H 0 1 N N N 2.563 -3.312 -13.656 2.563 -3.312 -13.656 H17 8CY 37 8CY H18 H18 H 0 1 N N N 3.184 -3.424 -11.974 3.184 -3.424 -11.974 H18 8CY 38 8CY H19 H19 H 0 1 N N N -0.008 0.424 -12.681 -0.008 0.424 -12.681 H19 8CY 39 8CY H20 H20 H 0 1 N N N 4.018 1.137 -12.221 4.018 1.137 -12.221 H20 8CY 40 8CY H21 H21 H 0 1 N N N 5.671 3.157 -12.197 5.672 3.157 -12.197 H21 8CY 41 8CY H22 H22 H 0 1 N N N 7.368 4.178 -11.404 7.368 4.178 -11.404 H22 8CY 42 8CY H23 H23 H 0 1 N N N 7.517 2.522 -10.725 7.517 2.522 -10.725 H23 8CY 43 8CY H24 H24 H 0 1 N N N 9.831 2.422 -11.857 9.831 2.422 -11.857 H24 8CY 44 8CY H25 H25 H 0 1 N N N 9.658 4.188 -12.138 9.658 4.188 -12.138 H25 8CY 45 8CY O1 O6 O 0 1 N Y N 3.590 3.082 -15.764 3.590 3.082 -15.764 O1 8CY 46 8CY H3 H3 H 0 1 N Y N 2.736 3.498 -15.789 2.737 3.498 -15.789 H3 8CY 47 # 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 8CY C1 S49 SING N N 1 8CY C1 C50 SING N N 2 8CY C11 C12 SING N N 3 8CY C11 C15 SING N N 4 8CY C11 RU SING N N 5 8CY C12 C13 SING N N 6 8CY C12 RU SING N N 7 8CY C13 C14 SING N N 8 8CY C13 RU SING N N 9 8CY C14 C15 SING N N 10 8CY C14 RU SING N N 11 8CY C15 RU SING N N 12 8CY C16 C17 SING N N 13 8CY C16 C20 SING N N 14 8CY C16 RU SING N N 15 8CY C17 C18 SING N N 16 8CY C17 RU SING N N 17 8CY C18 C24 SING N N 18 8CY C18 RU SING N N 19 8CY C18 C19 SING N N 20 8CY C20 RU SING N N 21 8CY C20 C19 SING N N 22 8CY C31 C34 SING N N 23 8CY C31 C32 SING N N 24 8CY C31 N30 SING N N 25 8CY C34 S49 SING N N 26 8CY C34 N33 SING N N 27 8CY O67 C32 DOUB N N 28 8CY C50 C52 SING N N 29 8CY C50 C51 DOUB N N 30 8CY C51 C63 SING N N 31 8CY C51 N33 SING N N 32 8CY C63 O65 DOUB N N 33 8CY C63 O64 SING N N 34 8CY N30 C27 SING N N 35 8CY C27 O29 DOUB N N 36 8CY C27 C26 SING N N 37 8CY C26 C25 SING N N 38 8CY C25 C24 SING N N 39 8CY C24 O28 DOUB N N 40 8CY RU C19 SING N N 41 8CY C1 H1 SING N N 42 8CY C1 H2 SING N N 43 8CY C31 H11 SING N N 44 8CY C34 H12 SING N N 45 8CY C52 H16 SING N N 46 8CY C52 H17 SING N N 47 8CY C52 H18 SING N N 48 8CY O64 H19 SING N N 49 8CY N33 H20 SING N N 50 8CY N30 H21 SING N N 51 8CY C26 H22 SING N N 52 8CY C26 H23 SING N N 53 8CY C25 H24 SING N N 54 8CY C25 H25 SING N N 55 8CY C32 O1 SING N N 56 8CY O1 H3 SING N N 57 # 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 8CY SMILES ACDLabs 12.01 "C%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)NC(=C%12C)C(=O)O" 8CY InChI InChI 1.03 "InChI=1S/C17H19N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,14-15,19H,6-8H2,1H3,(H,18,21)(H,22,23)(H,24,25);1-5H;/t14-,15+;;/m0../s1" 8CY InChIKey InChI 1.03 RODYUOCEXNRXSR-FZMMWMHASA-N 8CY SMILES_CANONICAL CACTVS 3.385 "CC1=C(N[C@H](SC1)[C@H](NC(=O)CCC(=O)C2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3" 8CY SMILES CACTVS 3.385 "CC1=C(N[CH](SC1)[CH](NC(=O)CCC(=O)C2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3" 8CY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(=O)O" 8CY SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(=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 8CY "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]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 8CY "Create component" 2017-01-19 RCSB 8CY "Initial release" 2017-02-08 RCSB #