data_REQ # _chem_comp.id REQ _chem_comp.name "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N2 O3 Re" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-14 _chem_comp.pdbx_modified_date 2013-05-03 _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 478.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REQ _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 Y _chem_comp.pdbx_model_coordinates_db_code 4K9J _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 REQ RE RE RE 0 0 N N N 9.761 -6.077 15.492 ? ? ? RE REQ 1 REQ N1 N1 N 0 1 Y N N 8.931 -4.203 16.162 ? ? ? N1 REQ 2 REQ N2 N2 N 0 1 Y N N 10.760 -5.706 17.400 ? ? ? N2 REQ 3 REQ O1 O1 O 0 1 N N N 11.893 -4.766 13.780 ? ? ? O1 REQ 4 REQ O2 O2 O 0 1 N N N 11.111 -8.722 14.842 ? ? ? O2 REQ 5 REQ O3 O3 O 0 1 N N N 7.873 -6.385 13.128 ? ? ? O3 REQ 6 REQ C1 C1 C 0 1 N N N 11.114 -5.219 14.436 ? ? ? C1 REQ 7 REQ C2 C2 C 0 1 N N N 10.593 -7.744 15.050 ? ? ? C2 REQ 8 REQ C3 C3 C 0 1 N N N 8.608 -6.217 13.993 ? ? ? C3 REQ 9 REQ C7 C7 C 0 1 Y N N 8.012 -3.484 15.491 ? ? ? C7 REQ 10 REQ C8 C8 C 0 1 Y N N 7.541 -2.295 16.044 ? ? ? C8 REQ 11 REQ C9 C9 C 0 1 Y N N 8.034 -1.874 17.278 ? ? ? C9 REQ 12 REQ C10 C10 C 0 1 Y N N 8.981 -2.637 17.947 ? ? ? C10 REQ 13 REQ C11 C11 C 0 1 Y N N 9.404 -3.828 17.363 ? ? ? C11 REQ 14 REQ C12 C12 C 0 1 Y N N 10.376 -4.596 18.015 ? ? ? C12 REQ 15 REQ C13 C13 C 0 1 Y N N 10.892 -4.227 19.256 ? ? ? C13 REQ 16 REQ C14 C14 C 0 1 Y N N 11.852 -5.045 19.860 ? ? ? C14 REQ 17 REQ C15 C15 C 0 1 Y N N 12.217 -6.201 19.189 ? ? ? C15 REQ 18 REQ C16 C16 C 0 1 Y N N 11.662 -6.520 17.950 ? ? ? C16 REQ 19 REQ C17 C17 C 0 1 Y N N 9.501 -2.251 19.189 ? ? ? C17 REQ 20 REQ C18 C18 C 0 1 Y N N 10.462 -3.034 19.838 ? ? ? C18 REQ 21 REQ C19 C19 C 0 1 N N N 7.558 -0.602 17.903 ? ? ? C19 REQ 22 REQ C20 C20 C 0 1 N N N 12.479 -4.740 21.194 ? ? ? C20 REQ 23 REQ H10 H10 H 0 1 N N N 7.644 -3.825 14.535 ? ? ? H10 REQ 24 REQ H11 H11 H 0 1 N N N 6.802 -1.706 15.522 ? ? ? H11 REQ 25 REQ H12 H12 H 0 1 N N N 12.943 -6.866 19.633 ? ? ? H12 REQ 26 REQ H13 H13 H 0 1 N N N 11.961 -7.423 17.438 ? ? ? H13 REQ 27 REQ H14 H14 H 0 1 N N N 9.156 -1.338 19.651 ? ? ? H14 REQ 28 REQ H15 H15 H 0 1 N N N 10.870 -2.716 20.786 ? ? ? H15 REQ 29 REQ H16 H16 H 0 1 N N N 8.067 -0.454 18.867 ? ? ? H16 REQ 30 REQ H17 H17 H 0 1 N N N 7.785 0.242 17.235 ? ? ? H17 REQ 31 REQ H18 H18 H 0 1 N N N 6.472 -0.658 18.067 ? ? ? H18 REQ 32 REQ H19 H19 H 0 1 N N N 12.077 -3.792 21.580 ? ? ? H19 REQ 33 REQ H20 H20 H 0 1 N N N 12.249 -5.551 21.901 ? ? ? H20 REQ 34 REQ H21 H21 H 0 1 N N N 13.569 -4.655 21.076 ? ? ? H21 REQ 35 # # 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 REQ O3 C3 TRIP N N 1 REQ O1 C1 TRIP N N 2 REQ C3 RE SING N N 3 REQ C1 RE SING N N 4 REQ O2 C2 TRIP N N 5 REQ C2 RE SING N N 6 REQ C7 C8 DOUB Y N 7 REQ C7 N1 SING Y N 8 REQ RE N1 SING N N 9 REQ RE N2 SING N N 10 REQ C8 C9 SING Y N 11 REQ N1 C11 DOUB Y N 12 REQ C9 C19 SING N N 13 REQ C9 C10 DOUB Y N 14 REQ C11 C10 SING Y N 15 REQ C11 C12 SING Y N 16 REQ N2 C16 DOUB Y N 17 REQ N2 C12 SING Y N 18 REQ C10 C17 SING Y N 19 REQ C16 C15 SING Y N 20 REQ C12 C13 DOUB Y N 21 REQ C15 C14 DOUB Y N 22 REQ C17 C18 DOUB Y N 23 REQ C13 C18 SING Y N 24 REQ C13 C14 SING Y N 25 REQ C14 C20 SING N N 26 REQ C7 H10 SING N N 27 REQ C8 H11 SING N N 28 REQ C15 H12 SING N N 29 REQ C16 H13 SING N N 30 REQ C17 H14 SING N N 31 REQ C18 H15 SING N N 32 REQ C19 H16 SING N N 33 REQ C19 H17 SING N N 34 REQ C19 H18 SING N N 35 REQ C20 H19 SING N N 36 REQ C20 H20 SING N N 37 REQ C20 H21 SING N N 38 # # 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 REQ InChI InChI 1.03 "InChI=1S/C14H12N2.3CO.Re/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;3*1-2;/h3-8H,1-2H3;;;;" REQ InChIKey InChI 1.03 SINYNGNXCUIFTB-UHFFFAOYSA-N REQ SMILES_CANONICAL CACTVS 3.370 "[Re]|1(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n2ccc(C)c3ccc4c(C)ccn|1c4c23" REQ SMILES CACTVS 3.370 "[Re]|1(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n2ccc(C)c3ccc4c(C)ccn|1c4c23" REQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C2C=CC3=C4C2=[N](C=C1)[Re]([N]4=CC=C3C)(C#O)(C#O)C#O" REQ SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C2C=CC3=C4C2=[N](C=C1)[Re]([N]4=CC=C3C)(C#O)(C#O)C#O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site REQ "Create component" 2008-10-14 RCSB REQ "Modify formula" 2013-05-03 RCSB ##