data_RHL # _chem_comp.id RHL _chem_comp.name "[N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 N3 O Rh" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-27 _chem_comp.pdbx_modified_date 2013-08-30 _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 456.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHL _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 4KII _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 RHL C1 C1 C 0 1 N N N 32.755 45.446 111.598 ? ? ? C1 RHL 1 RHL O1 O1 O 0 1 N N N 32.849 45.192 112.782 ? ? ? O1 RHL 2 RHL C2 C2 C 0 1 N N N 33.943 45.168 110.703 ? ? ? C2 RHL 3 RHL C3 C3 C 0 1 N N N 35.164 44.926 111.570 ? ? ? C3 RHL 4 RHL C4 C4 C 0 1 N N N 35.779 43.577 111.281 ? ? ? C4 RHL 5 RHL C5 C5 C 0 1 N N N 37.203 43.747 110.809 ? ? ? C5 RHL 6 RHL C6 C6 C 0 1 N N N 37.960 42.443 110.942 ? ? ? C6 RHL 7 RHL C7 C7 C 0 1 N N N 39.226 42.559 110.128 ? ? ? C7 RHL 8 RHL C8 C8 C 0 1 N N N 40.128 41.361 110.313 ? ? ? C8 RHL 9 RHL C9 C9 C 0 1 N N N 41.288 41.576 109.379 ? ? ? C9 RHL 10 RHL CA CA C 0 1 N N N 42.291 40.461 109.486 ? ? ? CA RHL 11 RHL CB CB C 0 1 N N N 43.647 41.074 109.233 ? ? ? CB RHL 12 RHL RH1 RH1 RH 0 0 N N N 31.811 48.503 111.107 ? ? ? RH1 RHL 13 RHL N4 N4 N 0 1 Y N N 30.101 47.527 112.229 ? ? ? N4 RHL 14 RHL N5 N5 N 0 1 N N N 31.543 45.988 111.088 ? ? ? N5 RHL 15 RHL N6 N6 N 0 1 Y N N 31.580 47.581 109.297 ? ? ? N6 RHL 16 RHL C11 C11 C 0 1 Y N N 29.028 47.783 113.027 ? ? ? C11 RHL 17 RHL C12 C12 C 0 1 Y N N 28.278 46.731 113.531 ? ? ? C12 RHL 18 RHL C13 C13 C 0 1 Y N N 28.610 45.441 113.230 ? ? ? C13 RHL 19 RHL C14 C14 C 0 1 Y N N 29.684 45.188 112.427 ? ? ? C14 RHL 20 RHL C15 C15 C 0 1 Y N N 30.437 46.240 111.935 ? ? ? C15 RHL 21 RHL C16 C16 C 0 1 Y N N 31.354 46.308 109.722 ? ? ? C16 RHL 22 RHL C17 C17 C 0 1 Y N N 30.896 45.345 108.838 ? ? ? C17 RHL 23 RHL C18 C18 C 0 1 Y N N 30.694 45.664 107.528 ? ? ? C18 RHL 24 RHL C19 C19 C 0 1 Y N N 30.930 46.939 107.100 ? ? ? C19 RHL 25 RHL C20 C20 C 0 1 Y N N 31.377 47.904 107.991 ? ? ? C20 RHL 26 RHL C01 C01 C 0 1 N N N 44.434 40.196 108.296 ? ? ? C01 RHL 27 RHL H1 H1 H 0 1 N N N 33.743 44.277 110.090 ? ? ? H1 RHL 28 RHL H2 H2 H 0 1 N N N 34.121 46.033 110.047 ? ? ? H2 RHL 29 RHL H3 H3 H 0 1 N N N 35.908 45.710 111.369 ? ? ? H3 RHL 30 RHL H4 H4 H 0 1 N N N 34.866 44.966 112.628 ? ? ? H4 RHL 31 RHL H5 H5 H 0 1 N N N 35.770 42.969 112.198 ? ? ? H5 RHL 32 RHL H6 H6 H 0 1 N N N 35.194 43.071 110.499 ? ? ? H6 RHL 33 RHL H7 H7 H 0 1 N N N 37.201 44.059 109.754 ? ? ? H7 RHL 34 RHL H8 H8 H 0 1 N N N 37.698 44.518 111.419 ? ? ? H8 RHL 35 RHL H9 H9 H 0 1 N N N 38.209 42.261 111.998 ? ? ? H9 RHL 36 RHL H10 H10 H 0 1 N N N 37.346 41.613 110.562 ? ? ? H10 RHL 37 RHL H11 H11 H 0 1 N N N 38.958 42.641 109.064 ? ? ? H11 RHL 38 RHL H12 H12 H 0 1 N N N 39.768 43.464 110.441 ? ? ? H12 RHL 39 RHL H13 H13 H 0 1 N N N 40.479 41.303 111.354 ? ? ? H13 RHL 40 RHL H14 H14 H 0 1 N N N 39.594 40.435 110.054 ? ? ? H14 RHL 41 RHL H15 H15 H 0 1 N N N 40.912 41.622 108.346 ? ? ? H15 RHL 42 RHL H16 H16 H 0 1 N N N 41.781 42.526 109.633 ? ? ? H16 RHL 43 RHL H17 H17 H 0 1 N N N 42.258 40.016 110.491 ? ? ? H17 RHL 44 RHL H18 H18 H 0 1 N N N 42.079 39.686 108.735 ? ? ? H18 RHL 45 RHL H19 H19 H 0 1 N N N 43.520 42.069 108.782 ? ? ? H19 RHL 46 RHL H20 H20 H 0 1 N N N 44.188 41.170 110.186 ? ? ? H20 RHL 47 RHL H21 H21 H 0 1 N N N 28.762 48.802 113.267 ? ? ? H21 RHL 48 RHL H22 H22 H 0 1 N N N 27.427 46.933 114.165 ? ? ? H22 RHL 49 RHL H23 H23 H 0 1 N N N 28.025 44.624 113.626 ? ? ? H23 RHL 50 RHL H24 H24 H 0 1 N N N 29.945 44.171 112.176 ? ? ? H24 RHL 51 RHL H25 H25 H 0 1 N N N 30.699 44.342 109.186 ? ? ? H25 RHL 52 RHL H26 H26 H 0 1 N N N 30.349 44.913 106.833 ? ? ? H26 RHL 53 RHL H27 H27 H 0 1 N N N 30.768 47.197 106.064 ? ? ? H27 RHL 54 RHL H28 H28 H 0 1 N N N 31.564 48.911 107.648 ? ? ? H28 RHL 55 RHL H29 H29 H 0 1 N N N 45.421 40.646 108.114 ? ? ? H29 RHL 56 RHL H30 H30 H 0 1 N N N 44.562 39.201 108.747 ? ? ? H30 RHL 57 RHL H31 H31 H 0 1 N N N 43.893 40.100 107.343 ? ? ? H31 RHL 58 # # 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 RHL C1 O1 DOUB N N 1 RHL C1 C2 SING N N 2 RHL C1 N5 SING N N 3 RHL C2 C3 SING N N 4 RHL C3 C4 SING N N 5 RHL C4 C5 SING N N 6 RHL C5 C6 SING N N 7 RHL C6 C7 SING N N 8 RHL C7 C8 SING N N 9 RHL C8 C9 SING N N 10 RHL C9 CA SING N N 11 RHL CA CB SING N N 12 RHL CB C01 SING N N 13 RHL RH1 N4 SING N N 14 RHL RH1 N6 SING N N 15 RHL N4 C11 DOUB Y N 16 RHL N4 C15 SING Y N 17 RHL N5 C15 SING N N 18 RHL N5 C16 SING N N 19 RHL N6 C16 DOUB Y N 20 RHL N6 C20 SING Y N 21 RHL C11 C12 SING Y N 22 RHL C12 C13 DOUB Y N 23 RHL C13 C14 SING Y N 24 RHL C14 C15 DOUB Y N 25 RHL C16 C17 SING Y N 26 RHL C17 C18 DOUB Y N 27 RHL C18 C19 SING Y N 28 RHL C19 C20 DOUB Y N 29 RHL C2 H1 SING N N 30 RHL C2 H2 SING N N 31 RHL C3 H3 SING N N 32 RHL C3 H4 SING N N 33 RHL C4 H5 SING N N 34 RHL C4 H6 SING N N 35 RHL C5 H7 SING N N 36 RHL C5 H8 SING N N 37 RHL C6 H9 SING N N 38 RHL C6 H10 SING N N 39 RHL C7 H11 SING N N 40 RHL C7 H12 SING N N 41 RHL C8 H13 SING N N 42 RHL C8 H14 SING N N 43 RHL C9 H15 SING N N 44 RHL C9 H16 SING N N 45 RHL CA H17 SING N N 46 RHL CA H18 SING N N 47 RHL CB H19 SING N N 48 RHL CB H20 SING N N 49 RHL C11 H21 SING N N 50 RHL C12 H22 SING N N 51 RHL C13 H23 SING N N 52 RHL C14 H24 SING N N 53 RHL C17 H25 SING N N 54 RHL C18 H26 SING N N 55 RHL C19 H27 SING N N 56 RHL C20 H28 SING N N 57 RHL C01 H29 SING N N 58 RHL C01 H30 SING N N 59 RHL C01 H31 SING N N 60 # # 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 RHL SMILES ACDLabs 12.01 "O=C(N1c3n([Rh]n2c1cccc2)cccc3)CCCCCCCCCCC" RHL InChI InChI 1.03 "InChI=1S/C22H31N3O.Rh/c1-2-3-4-5-6-7-8-9-10-17-22(26)25(20-15-11-13-18-23-20)21-16-12-14-19-24-21;/h11-16,18-19H,2-10,17H2,1H3;" RHL InChIKey InChI 1.03 ZXPSHQNTCOAEBQ-UHFFFAOYSA-N RHL SMILES_CANONICAL CACTVS 3.370 "[Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13" RHL SMILES CACTVS 3.370 "[Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13" RHL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31" RHL SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31" # _pdbx_chem_comp_identifier.comp_id RHL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RHL "Create component" 2013-05-27 PDBJ RHL "Initial release" 2013-09-04 RCSB ##