data_RCS # _chem_comp.id RCS _chem_comp.name "triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N2 O6 Re S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-26 _chem_comp.pdbx_modified_date 2012-02-24 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 547.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCS _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 3RJ7 _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 RCS S1 S1 S 0 1 N N N 31.492 -0.321 14.107 31.492 -0.321 14.107 S1 RCS 1 RCS C1 C1 C 0 1 N N N 33.663 -5.385 7.826 33.663 -5.385 7.826 C1 RCS 2 RCS O1 O1 O 0 1 N N N 33.305 -5.800 3.636 33.305 -5.800 3.636 O1 RCS 3 RCS RE1 RE1 RE 0 0 N N N 35.148 -5.386 6.055 35.148 -5.386 6.055 RE1 RCS 4 RCS C2 C2 C 0 1 N N N 35.022 -5.423 8.325 35.022 -5.423 8.325 C2 RCS 5 RCS O2 O2 O 0 1 N N N 37.427 -6.273 4.260 37.427 -6.273 4.260 O2 RCS 6 RCS C3 C3 C 0 1 N N N 35.651 -6.643 7.893 35.651 -6.643 7.893 C3 RCS 7 RCS O3 O3 O 0 1 N N N 35.541 -2.547 5.051 35.541 -2.547 5.051 O3 RCS 8 RCS C4 C4 C 0 1 N N N 33.441 -6.596 7.075 33.441 -6.596 7.075 C4 RCS 9 RCS C5 C5 C 0 1 N N N 34.651 -7.353 7.137 34.651 -7.353 7.137 C5 RCS 10 RCS C6 C6 C 0 1 N N N 34.242 -5.498 4.362 34.242 -5.498 4.362 C6 RCS 11 RCS C7 C7 C 0 1 N N N 36.705 -5.776 5.086 36.705 -5.776 5.086 C7 RCS 12 RCS C8 C8 C 0 1 N N N 35.250 -3.493 5.625 35.250 -3.493 5.625 C8 RCS 13 RCS C9 C9 C 0 1 N N N 35.555 -4.517 9.318 35.555 -4.517 9.318 C9 RCS 14 RCS N1 N1 N 0 1 N N N 35.150 -3.245 9.223 35.150 -3.245 9.223 N1 RCS 15 RCS C10 C10 C 0 1 N N N 35.578 -2.303 10.214 35.578 -2.303 10.214 C10 RCS 16 RCS O4 O4 O 0 1 N N N 36.337 -4.946 10.196 36.337 -4.946 10.196 O4 RCS 17 RCS C11 C11 C 0 1 Y N N 34.518 -1.801 11.177 34.518 -1.801 11.177 C11 RCS 18 RCS N2 N2 N 0 1 N N N 32.313 -0.110 15.537 32.313 -0.110 15.537 N2 RCS 19 RCS O5 O5 O 0 1 N N N 30.619 -1.456 14.345 30.619 -1.456 14.345 O5 RCS 20 RCS C12 C12 C 0 1 Y N N 34.212 -0.474 11.232 34.212 -0.474 11.232 C12 RCS 21 RCS O6 O6 O 0 1 N N N 31.050 0.915 13.656 31.050 0.915 13.656 O6 RCS 22 RCS C13 C13 C 0 1 Y N N 33.281 0.039 12.108 33.281 0.039 12.108 C13 RCS 23 RCS C14 C14 C 0 1 Y N N 32.684 -0.909 12.947 32.684 -0.909 12.947 C14 RCS 24 RCS C15 C15 C 0 1 Y N N 32.911 -2.264 12.853 32.911 -2.264 12.853 C15 RCS 25 RCS C16 C16 C 0 1 Y N N 33.939 -2.730 12.040 33.939 -2.730 12.040 C16 RCS 26 RCS H1 H1 H 0 1 N N N 34.557 -2.956 8.471 34.557 -2.956 8.471 H1 RCS 27 RCS H2 H2 H 0 1 N N N 36.356 -2.796 10.816 36.356 -2.796 10.816 H2 RCS 28 RCS H3 H3 H 0 1 N N N 35.972 -1.426 9.679 35.972 -1.426 9.679 H3 RCS 29 RCS H4 H4 H 0 1 N N N 32.941 0.663 15.450 32.941 0.663 15.450 H4 RCS 30 RCS H5 H5 H 0 1 N N N 31.660 0.072 16.272 31.660 0.072 16.272 H5 RCS 31 RCS H6 H6 H 0 1 N N N 34.720 0.203 10.561 34.720 0.203 10.561 H6 RCS 32 RCS H7 H7 H 0 1 N N N 33.032 1.089 12.145 33.032 1.089 12.144 H7 RCS 33 RCS H8 H8 H 0 1 N N N 32.296 -2.959 13.406 32.296 -2.959 13.406 H8 RCS 34 RCS H9 H9 H 0 1 N N N 34.271 -3.757 12.076 34.271 -3.757 12.075 H9 RCS 35 RCS H10 H10 H 0 1 N N N 36.423 -7.160 8.481 36.423 -7.160 8.481 H10 RCS 36 RCS H11 H11 H 0 1 N N N 34.614 -8.452 7.131 34.614 -8.452 7.131 H11 RCS 37 RCS H12 H12 H 0 1 N N N 32.451 -7.070 7.003 32.451 -7.070 7.003 H12 RCS 38 RCS H13 H13 H 0 1 N N N 32.844 -4.888 8.367 32.844 -4.888 8.367 H13 RCS 39 # 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 RCS S1 N2 SING N N 1 RCS S1 O5 DOUB N N 2 RCS S1 O6 DOUB N N 3 RCS S1 C14 SING N N 4 RCS C1 C2 SING N N 5 RCS C1 C4 DOUB N N 6 RCS O1 C6 TRIP N N 7 RCS RE1 C1 SING N N 8 RCS RE1 C6 SING N N 9 RCS RE1 C7 SING N N 10 RCS C2 C3 SING N N 11 RCS C2 C9 SING N N 12 RCS C2 RE1 SING N N 13 RCS O2 C7 TRIP N N 14 RCS C3 C5 DOUB N N 15 RCS C3 RE1 SING N N 16 RCS O3 C8 TRIP N N 17 RCS C4 C5 SING N N 18 RCS C4 RE1 SING N N 19 RCS C5 RE1 SING N N 20 RCS C8 RE1 SING N N 21 RCS C9 N1 SING N N 22 RCS C9 O4 DOUB N N 23 RCS N1 C10 SING N N 24 RCS N1 H1 SING N N 25 RCS C10 C11 SING N N 26 RCS C10 H2 SING N N 27 RCS C10 H3 SING N N 28 RCS C11 C12 DOUB N N 29 RCS C11 C16 SING N N 30 RCS N2 H4 SING N N 31 RCS N2 H5 SING N N 32 RCS C12 C13 SING Y N 33 RCS C12 H6 SING Y N 34 RCS C13 C14 DOUB N N 35 RCS C13 H7 SING N N 36 RCS C14 C15 SING Y N 37 RCS C15 C16 DOUB N N 38 RCS C15 H8 SING Y N 39 RCS C16 H9 SING N N 40 RCS C3 H10 SING Y N 41 RCS C5 H11 SING Y N 42 RCS C4 H12 SING N N 43 RCS C1 H13 SING N N 44 # 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 RCS InChI InChI 1.02 "InChI=1S/C13H13N2O3S.3CO.Re/c14-19(17,18)12-7-5-10(6-8-12)9-15-13(16)11-3-1-2-4-11;3*1-2;/h1-8H,9H2,(H,15,16)(H2,14,17,18);;;;" RCS InChIKey InChI 1.02 RMIPOUPNRFHFRY-UHFFFAOYSA-N RCS SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]|4|5|6(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|C(=C2|4)C|5=C3|6)cc1" RCS SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]|4|5|6(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|C(=C2|4)C|5=C3|6)cc1" RCS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CNC(=O)C23[CH]4=[CH]5[Re]426([CH]5=[CH]63)(C#O)(C#O)C#O)S(=O)(=O)N" RCS SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CNC(=O)C23[CH]4=[CH]5[Re]426([CH]5=[CH]63)(C#O)(C#O)C#O)S(=O)(=O)N" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RCS "Create component" 2011-04-26 RCSB RCS "Modify formula" 2011-05-05 RCSB #