data_LSI # _chem_comp.id LSI _chem_comp.name "ruthenocenyl-7-aminodesacetoxycephalosporanic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N2 O5 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2026-09-01 _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 527.555 _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 MetalCoord _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 _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 LSI O67 O1 O 0 1 N N N N N N -30.178 23.423 -8.785 1.053 0.456 -2.725 O67 LSI 1 LSI C32 C1 C 0 1 N N N N N N -30.551 22.961 -7.764 1.611 0.884 -1.744 C32 LSI 2 LSI C31 C2 C 0 1 N N R N N N -30.867 21.601 -7.366 1.400 2.064 -0.788 C31 LSI 3 LSI C34 C3 C 0 1 N N R N N N -31.044 22.056 -5.963 2.742 1.612 -0.144 C34 LSI 4 LSI S49 S1 S 0 1 N N N N N N -29.685 21.640 -4.931 2.739 1.091 1.575 S49 LSI 5 LSI C50 C4 C 0 1 N N N N N N -29.976 24.436 -4.599 4.249 -0.940 0.207 C50 LSI 6 LSI C52 C5 C 0 1 N N N N N N -29.777 25.681 -3.764 5.266 -2.052 0.386 C52 LSI 7 LSI C51 C6 C 0 1 N N N N N N -30.383 24.517 -5.895 3.508 -0.720 -0.939 C51 LSI 8 LSI C63 C7 C 0 1 N N N N N N -30.470 25.780 -6.650 3.403 -1.669 -2.146 C63 LSI 9 LSI O65 O2 O 0 1 N N N N N N -29.595 26.643 -6.508 3.655 -2.861 -2.070 O65 LSI 10 LSI O64 O3 O 0 1 N N N N N N -31.389 25.913 -7.408 3.125 -1.109 -3.304 O64 LSI 11 LSI N33 N1 N 0 1 N N N N N N -30.703 23.362 -6.522 2.671 0.432 -0.998 N33 LSI 12 LSI N30 N2 N 0 1 N N N N N N -30.384 20.434 -7.923 0.173 1.978 -0.024 N30 LSI 13 LSI C27 C8 C 0 1 N N N N N N -30.921 19.233 -7.775 -0.639 3.007 0.282 C27 LSI 14 LSI O29 O4 O 0 1 N N N N N N -31.950 19.046 -7.231 -0.412 4.162 -0.078 O29 LSI 15 LSI C26 C9 C 0 1 N N N N N N -30.144 18.083 -8.360 -1.862 2.684 1.113 C26 LSI 16 LSI C25 C10 C 0 1 N N N N N N -29.974 16.964 -7.312 -3.036 2.099 0.327 C25 LSI 17 LSI C24 C11 C 0 1 N N N N N N -29.147 17.303 -6.084 -3.953 1.210 1.140 C24 LSI 18 LSI O28 O5 O 0 1 N N N N N N -28.473 18.270 -6.015 -4.249 1.570 2.270 O28 LSI 19 LSI C1 C12 C 0 1 N N N N N N -29.741 23.091 -3.891 4.116 -0.083 1.458 C1 LSI 20 LSI RU RU1 RU ? 0 N N N N N N -30.820 16.891 -3.446 -3.510 -1.966 0.725 RU LSI 21 LSI C11 C13 C 0 1 Y N N N N N -32.566 18.009 -4.101 -1.733 -2.416 1.921 C11 LSI 22 LSI C12 C14 C 0 1 Y N N N N N -33.005 17.059 -3.194 -1.808 -3.346 0.859 C12 LSI 23 LSI C13 C15 C 0 1 Y N N N N N -32.391 17.328 -1.987 -1.729 -2.647 -0.349 C13 LSI 24 LSI C14 C16 C -1 1 Y N N N N N -31.587 18.435 -2.140 -1.588 -1.280 -0.042 C14 LSI 25 LSI C15 C17 C 0 1 Y N N N N N -31.685 18.865 -3.451 -1.596 -1.140 1.367 C15 LSI 26 LSI C16 C18 C 0 1 Y N N N N N -29.121 15.666 -2.806 -5.132 -1.784 -0.729 C16 LSI 27 LSI C17 C19 C 0 1 Y N N N N N -28.683 16.661 -3.646 -4.420 -0.584 -0.689 C17 LSI 28 LSI C18 C20 C 0 1 Y N N N N N -29.264 16.450 -4.875 -4.529 -0.037 0.601 C18 LSI 29 LSI C19 C21 C -1 1 Y N R N N N -30.071 15.331 -4.790 -5.314 -0.904 1.351 C19 LSI 30 LSI C20 C22 C 0 1 Y N N N N N -29.974 14.855 -3.513 -5.697 -1.972 0.532 C20 LSI 31 LSI H1 H1 H 0 1 N N N N N N -31.920 21.551 -7.679 1.492 2.939 -1.264 H1 LSI 32 LSI H2 H2 H 0 1 N N N N N N -32.025 21.918 -5.485 3.502 2.209 -0.360 H2 LSI 33 LSI H3 H3 H 0 1 N N N N N N -29.449 25.397 -2.753 5.951 -1.816 1.027 H3 LSI 34 LSI H4 H4 H 0 1 N N N N N N -29.012 26.318 -4.232 5.695 -2.230 -0.462 H4 LSI 35 LSI H5 H5 H 0 1 N N N N N N -30.725 26.234 -3.699 4.807 -2.849 0.686 H5 LSI 36 LSI H6 H6 H 0 1 N N N N N N -31.319 26.752 -7.848 3.148 -1.685 -3.971 H6 LSI 37 LSI H7 H7 H 0 1 N N N N N N -29.560 20.501 -8.485 -0.065 1.189 0.267 H7 LSI 38 LSI H8 H8 H 0 1 N N N N N N -30.685 17.685 -9.231 -2.169 3.503 1.551 H8 LSI 39 LSI H9 H9 H 0 1 N N N N N N -29.152 18.438 -8.676 -1.611 2.050 1.813 H9 LSI 40 LSI H10 H10 H 0 1 N N N N N N -30.978 16.673 -6.969 -2.681 1.584 -0.428 H10 LSI 41 LSI H11 H11 H 0 1 N N N N N N -29.495 16.109 -7.811 -3.563 2.837 -0.045 H11 LSI 42 LSI H12 H12 H 0 1 N N N N N N -30.554 22.950 -3.164 4.041 -0.672 2.240 H12 LSI 43 LSI H13 H13 H 0 1 N N N N N N -28.781 23.157 -3.358 4.945 0.433 1.552 H13 LSI 44 LSI H14 H14 H 0 1 N N N N N N -32.696 17.949 -5.192 -1.764 -2.621 2.839 H14 LSI 45 LSI H15 H15 H 0 1 N N N N N N -33.510 16.117 -3.456 -1.907 -4.278 0.950 H15 LSI 46 LSI H16 H16 H 0 1 N N N N N N -32.347 16.631 -1.137 -1.752 -3.023 -1.211 H16 LSI 47 LSI H17 H17 H 0 1 N N N N N N -30.826 18.770 -1.421 -1.512 -0.579 -0.666 H17 LSI 48 LSI H18 H18 H 0 1 N N N N N N -31.030 19.602 -3.938 -1.520 -0.333 1.845 H18 LSI 49 LSI H19 H19 H 0 1 N N N N N N -29.018 15.673 -1.711 -5.227 -2.352 -1.474 H19 LSI 50 LSI H20 H20 H 0 1 N N N N N N -28.144 17.569 -3.339 -3.938 -0.208 -1.407 H20 LSI 51 LSI H21 H21 H 0 1 N N N N N N -30.832 15.039 -5.529 -5.557 -0.781 2.254 H21 LSI 52 LSI H22 H22 H 0 1 N N N N N N -30.667 14.131 -3.059 -6.228 -2.704 0.793 H22 LSI 53 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag LSI O67 C32 DOUB N N 1 N N LSI C32 C31 SING N N 2 N N LSI C32 N33 SING N N 3 N N LSI C31 C34 SING N N 4 N N LSI C31 N30 SING N N 5 N N LSI C34 S49 SING N N 6 N N LSI C34 N33 SING N N 7 N N LSI S49 C1 SING N N 8 N N LSI C50 C52 SING N N 9 N N LSI C50 C51 DOUB N N 10 N N LSI C50 C1 SING N N 11 N N LSI C51 C63 SING N N 12 N N LSI C51 N33 SING N N 13 N N LSI C63 O65 DOUB N N 14 N N LSI C63 O64 SING N N 15 N N LSI N30 C27 SING N N 16 N N LSI C27 O29 DOUB N N 17 N N LSI C27 C26 SING N N 18 N N LSI C26 C25 SING N N 19 N N LSI C25 C24 SING N N 20 N N LSI C24 O28 DOUB N N 21 N N LSI C24 C18 SING N N 22 N N LSI RU C11 SING N N 23 Y Y LSI RU C12 SING N N 24 Y Y LSI RU C13 SING N N 25 Y Y LSI RU C14 SING N N 26 Y Y LSI RU C15 SING N N 27 Y Y LSI RU C16 SING N N 28 Y Y LSI RU C17 SING N N 29 Y Y LSI RU C18 SING N N 30 Y Y LSI RU C19 SING N N 31 Y Y LSI RU C20 SING N N 32 Y Y LSI C11 C12 SING Y N 33 N N LSI C11 C15 DOUB Y N 34 N N LSI C12 C13 DOUB Y N 35 N N LSI C13 C14 SING Y N 36 N N LSI C14 C15 SING Y N 37 N N LSI C16 C17 SING Y N 38 N N LSI C16 C20 DOUB Y N 39 N N LSI C17 C18 DOUB Y N 40 N N LSI C18 C19 SING Y N 41 N N LSI C19 C20 SING Y N 42 N N LSI C31 H1 SING N N 43 N N LSI C34 H2 SING N N 44 N N LSI C52 H3 SING N N 45 N N LSI C52 H4 SING N N 46 N N LSI C52 H5 SING N N 47 N N LSI O64 H6 SING N N 48 N N LSI N30 H7 SING N N 49 N N LSI C26 H8 SING N N 50 N N LSI C26 H9 SING N N 51 N N LSI C25 H10 SING N N 52 N N LSI C25 H11 SING N N 53 N N LSI C1 H12 SING N N 54 N N LSI C1 H13 SING N N 55 N N LSI C11 H14 SING N N 56 N N LSI C12 H15 SING N N 57 N N LSI C13 H16 SING N N 58 N N LSI C14 H17 SING N N 59 N N LSI C15 H18 SING N N 60 N N LSI C16 H19 SING N N 61 N N LSI C17 H20 SING N N 62 N N LSI C19 H21 SING N N 63 N N LSI C20 H22 SING N N 64 N N # 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 LSI SMILES ACDLabs 14.52 "CC=1CSC2C(NC(=O)CCC(=O)C34=[CH]5[CH]6=[CH]7C3[Ru]389%105674[CH]4=[CH]3[CH]8=[CH]9C4%10)C(=O)N2C=1C(=O)O" LSI InChI InChI 1.06 "InChI=1S/C17H17N2O5S.C5H5.Ru/c1-9-8-25-16-13(15(22)19(16)14(9)17(23)24)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,13,16H,6-8H2,1H3,(H,18,21)(H,23,24);1-5H;/t13-,16-;;/m1../s1" LSI InChIKey InChI 1.06 VVYXHQVDQWFSGH-DRUSRECESA-N LSI SMILES_CANONICAL CACTVS 3.385 "CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C3=CC=C[C@H]3[Ru]C4C=CC=C4)C2=O)C(O)=O" LSI SMILES CACTVS 3.385 "CC1=C(N2[CH](SC1)[CH](NC(=O)CCC(=O)C3=CC=C[CH]3[Ru]C4C=CC=C4)C2=O)C(O)=O" LSI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34=[CH]5[Ru]3678923([CH]5=[CH]6C74)[CH]4=[CH]8C9[CH]2=[CH]34)SC1)C(=O)O" LSI SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1=C(N2C(C(C2=O)NC(=O)CCC(=O)C34=[CH]5[Ru]3678923([CH]5=[CH]6C74)[CH]4=[CH]8C9[CH]2=[CH]34)SC1)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 LSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R},7~{R})-3-methyl-8-oxidanylidene-7-[(4-oxidanylidene-4-ruthenocen-1-yl-butanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" LSI "SYSTEMATIC NAME" ACDLabs 14.52 "[(1,2,3,4,5-eta)-2-(4-{[(1S,6R,7R)-2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]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 LSI "Create component" 2017-01-19 RCSB LSI "Initial release" 2017-02-08 RCSB LSI "Other modification" 2026-07-08 RCSB LSI "Other modification" 2026-07-17 RCSB LSI "Other modification" 2026-07-31 RCSB LSI "Modify aromatic_flag" 2026-08-27 RCSB LSI "Other modification" 2026-09-01 RCSB #