data_R1C # _chem_comp.id R1C _chem_comp.name "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H26 N6 Rh" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequinone diimine" _chem_comp.pdbx_formal_charge 4 _chem_comp.pdbx_initial_date 2007-07-10 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 669.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R1C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2O1I _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 R1C RH RH RH 0 0 N N N -3.988 -3.528 0.065 ? ? ? RH R1C 1 R1C N5 N5 N 0 1 N N N -3.800 -1.885 0.826 ? ? ? N5 R1C 2 R1C N6 N6 N 0 1 N N N -2.441 -3.082 -0.782 ? ? ? N6 R1C 3 R1C C21 C21 C 0 1 Y N N -2.632 -1.236 0.660 ? ? ? C21 R1C 4 R1C C22 C22 C 0 1 Y N N -1.769 -2.024 -0.279 ? ? ? C22 R1C 5 R1C C23 C23 C 0 1 Y N N -0.433 -1.514 -0.680 ? ? ? C23 R1C 6 R1C C24 C24 C 0 1 Y N N 0.341 -2.048 -1.717 ? ? ? C24 R1C 7 R1C C25 C25 C 0 1 Y N N -0.086 -3.207 -2.454 ? ? ? C25 R1C 8 R1C C26 C26 C 0 1 Y N N 0.644 -3.630 -3.539 ? ? ? C26 R1C 9 R1C C27 C27 C 0 1 Y N N 1.793 -2.991 -3.986 ? ? ? C27 R1C 10 R1C C28 C28 C 0 1 Y N N 2.228 -1.888 -3.273 ? ? ? C28 R1C 11 R1C C29 C29 C 0 1 Y N N 1.478 -1.414 -2.200 ? ? ? C29 R1C 12 R1C C30 C30 C 0 1 Y N N 1.867 -0.190 -1.655 ? ? ? C30 R1C 13 R1C C31 C31 C 0 1 Y N N 1.115 0.322 -0.600 ? ? ? C31 R1C 14 R1C C32 C32 C 0 1 Y N N -0.047 -0.282 -0.128 ? ? ? C32 R1C 15 R1C C33 C33 C 0 1 Y N N -0.933 0.474 0.824 ? ? ? C33 R1C 16 R1C C34 C34 C 0 1 Y N N -0.423 1.577 1.502 ? ? ? C34 R1C 17 R1C C35 C35 C 0 1 Y N N -1.107 2.224 2.515 ? ? ? C35 R1C 18 R1C C36 C36 C 0 1 Y N N -2.387 1.785 2.831 ? ? ? C36 R1C 19 R1C C37 C37 C 0 1 Y N N -2.866 0.614 2.242 ? ? ? C37 R1C 20 R1C C38 C38 C 0 1 Y N N -2.205 -0.010 1.172 ? ? ? C38 R1C 21 R1C N1 N1 N 1 1 Y N N -4.900 -2.806 -1.367 ? ? ? N1 R1C 22 R1C N2 N2 N 1 1 Y N N -5.679 -3.693 0.777 ? ? ? N2 R1C 23 R1C N3 N3 N 1 1 Y N N -4.025 -5.154 -0.771 ? ? ? N3 R1C 24 R1C N4 N4 N 1 1 Y N N -3.366 -4.423 1.528 ? ? ? N4 R1C 25 R1C C1 C1 C 0 1 Y N N -4.410 -2.430 -2.568 ? ? ? C1 R1C 26 R1C C2 C2 C 0 1 Y N N -5.160 -1.763 -3.552 ? ? ? C2 R1C 27 R1C C3 C3 C 0 1 Y N N -6.479 -1.465 -3.247 ? ? ? C3 R1C 28 R1C C4 C4 C 0 1 Y N N -7.021 -1.820 -2.017 ? ? ? C4 R1C 29 R1C C5 C5 C 0 1 Y N N -6.176 -2.494 -1.111 ? ? ? C5 R1C 30 R1C C6 C6 C 0 1 Y N N -6.622 -2.899 0.245 ? ? ? C6 R1C 31 R1C C7 C7 C 0 1 Y N N -7.847 -2.620 0.854 ? ? ? C7 R1C 32 R1C C8 C8 C 0 1 Y N N -8.180 -3.240 2.060 ? ? ? C8 R1C 33 R1C C9 C9 C 0 1 Y N N -7.223 -4.111 2.577 ? ? ? C9 R1C 34 R1C C10 C10 C 0 1 Y N N -6.046 -4.371 1.885 ? ? ? C10 R1C 35 R1C C11 C11 C 0 1 Y N N -4.340 -5.444 -2.046 ? ? ? C11 R1C 36 R1C C12 C12 C 0 1 Y N N -4.058 -6.662 -2.656 ? ? ? C12 R1C 37 R1C C13 C13 C 0 1 Y N N -3.400 -7.667 -1.948 ? ? ? C13 R1C 38 R1C C14 C14 C 0 1 Y N N -3.040 -7.361 -0.636 ? ? ? C14 R1C 39 R1C C15 C15 C 0 1 Y N N -3.386 -6.129 -0.100 ? ? ? C15 R1C 40 R1C C16 C16 C 0 1 Y N N -3.058 -5.716 1.284 ? ? ? C16 R1C 41 R1C C17 C17 C 0 1 Y N N -2.434 -6.572 2.181 ? ? ? C17 R1C 42 R1C C18 C18 C 0 1 Y N N -2.116 -6.092 3.462 ? ? ? C18 R1C 43 R1C C19 C19 C 0 1 Y N N -2.491 -4.787 3.734 ? ? ? C19 R1C 44 R1C C20 C20 C 0 1 Y N N -3.077 -3.975 2.764 ? ? ? C20 R1C 45 R1C H25 H25 H 0 1 N N N -0.976 -3.742 -2.156 ? ? ? H25 R1C 46 R1C H26 H26 H 0 1 N N N 0.306 -4.506 -4.072 ? ? ? H26 R1C 47 R1C H27 H27 H 0 1 N N N 2.327 -3.342 -4.857 ? ? ? H27 R1C 48 R1C H28 H28 H 0 1 N N N 3.149 -1.395 -3.549 ? ? ? H28 R1C 49 R1C H30 H30 H 0 1 N N N 2.724 0.344 -2.039 ? ? ? H30 R1C 50 R1C H31 H31 H 0 1 N N N 1.450 1.232 -0.125 ? ? ? H31 R1C 51 R1C H34 H34 H 0 1 N N N 0.553 1.945 1.224 ? ? ? H34 R1C 52 R1C H35 H35 H 0 1 N N N -0.658 3.050 3.047 ? ? ? H35 R1C 53 R1C H36 H36 H 0 1 N N N -3.002 2.342 3.522 ? ? ? H36 R1C 54 R1C H37 H37 H 0 1 N N N -3.776 0.173 2.622 ? ? ? H37 R1C 55 R1C H1 H1 H 0 1 N N N -3.377 -2.656 -2.786 ? ? ? H1 R1C 56 R1C H2 H2 H 0 1 N N N -4.727 -1.494 -4.504 ? ? ? H2 R1C 57 R1C H3 H3 H 0 1 N N N -7.092 -0.951 -3.973 ? ? ? H3 R1C 58 R1C H4 H4 H 0 1 N N N -8.046 -1.589 -1.766 ? ? ? H4 R1C 59 R1C H7 H7 H 0 1 N N N -8.535 -1.927 0.394 ? ? ? H7 R1C 60 R1C H8 H8 H 0 1 N N N -9.119 -3.056 2.560 ? ? ? H8 R1C 61 R1C H9 H9 H 0 1 N N N -7.398 -4.591 3.529 ? ? ? H9 R1C 62 R1C H10 H10 H 0 1 N N N -5.395 -5.151 2.251 ? ? ? H10 R1C 63 R1C H11 H11 H 0 1 N N N -4.841 -4.687 -2.631 ? ? ? H11 R1C 64 R1C H12 H12 H 0 1 N N N -4.350 -6.830 -3.682 ? ? ? H12 R1C 65 R1C H13 H13 H 0 1 N N N -3.182 -8.628 -2.391 ? ? ? H13 R1C 66 R1C H14 H14 H 0 1 N N N -2.495 -8.079 -0.041 ? ? ? H14 R1C 67 R1C H17 H17 H 0 1 N N N -2.198 -7.587 1.899 ? ? ? H17 R1C 68 R1C H18 H18 H 0 1 N N N -1.609 -6.705 4.192 ? ? ? H18 R1C 69 R1C H19 H19 H 0 1 N N N -2.325 -4.388 4.724 ? ? ? H19 R1C 70 R1C H20 H20 H 0 1 N N N -3.307 -2.950 3.013 ? ? ? H20 R1C 71 # # 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 R1C C27 C26 DOUB Y N 1 R1C C27 C28 SING Y N 2 R1C C2 C3 DOUB Y N 3 R1C C2 C1 SING Y N 4 R1C C26 C25 SING Y N 5 R1C C28 C29 DOUB Y N 6 R1C C3 C4 SING Y N 7 R1C C12 C11 DOUB Y N 8 R1C C12 C13 SING Y N 9 R1C C1 N1 DOUB Y N 10 R1C C25 C24 DOUB Y N 11 R1C C29 C24 SING Y N 12 R1C C29 C30 SING Y N 13 R1C C11 N3 SING Y N 14 R1C C4 C5 DOUB Y N 15 R1C C13 C14 DOUB Y N 16 R1C C24 C23 SING Y N 17 R1C C30 C31 DOUB Y N 18 R1C N1 C5 SING Y N 19 R1C N1 RH SING N N 20 R1C C5 C6 SING Y N 21 R1C N6 C22 DOUB N N 22 R1C N6 RH SING N N 23 R1C N3 C15 DOUB Y N 24 R1C N3 RH SING N N 25 R1C C23 C22 SING Y N 26 R1C C23 C32 DOUB Y N 27 R1C C14 C15 SING Y N 28 R1C C31 C32 SING Y N 29 R1C C22 C21 SING Y N 30 R1C C32 C33 SING Y N 31 R1C C15 C16 SING Y N 32 R1C RH N2 SING N N 33 R1C RH N5 SING N N 34 R1C RH N4 SING N N 35 R1C C6 N2 DOUB Y N 36 R1C C6 C7 SING Y N 37 R1C C21 N5 DOUB N N 38 R1C C21 C38 SING Y N 39 R1C N2 C10 SING Y N 40 R1C C33 C38 DOUB Y N 41 R1C C33 C34 SING Y N 42 R1C C7 C8 DOUB Y N 43 R1C C38 C37 SING Y N 44 R1C C16 N4 DOUB Y N 45 R1C C16 C17 SING Y N 46 R1C C34 C35 DOUB Y N 47 R1C N4 C20 SING Y N 48 R1C C10 C9 DOUB Y N 49 R1C C8 C9 SING Y N 50 R1C C17 C18 DOUB Y N 51 R1C C37 C36 DOUB Y N 52 R1C C35 C36 SING Y N 53 R1C C20 C19 DOUB Y N 54 R1C C18 C19 SING Y N 55 R1C C25 H25 SING N N 56 R1C C26 H26 SING N N 57 R1C C27 H27 SING N N 58 R1C C28 H28 SING N N 59 R1C C30 H30 SING N N 60 R1C C31 H31 SING N N 61 R1C C34 H34 SING N N 62 R1C C35 H35 SING N N 63 R1C C36 H36 SING N N 64 R1C C37 H37 SING N N 65 R1C C1 H1 SING N N 66 R1C C2 H2 SING N N 67 R1C C3 H3 SING N N 68 R1C C4 H4 SING N N 69 R1C C7 H7 SING N N 70 R1C C8 H8 SING N N 71 R1C C9 H9 SING N N 72 R1C C10 H10 SING N N 73 R1C C11 H11 SING N N 74 R1C C12 H12 SING N N 75 R1C C13 H13 SING N N 76 R1C C14 H14 SING N N 77 R1C C17 H17 SING N N 78 R1C C18 H18 SING N N 79 R1C C19 H19 SING N N 80 R1C C20 H20 SING N N 81 # # 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 R1C SMILES ACDLabs 12.01 "N1=C8C(=N[Rh]173([n+]4c(c2cccc[n+]23)cccc4)[n+]5ccccc5c6cccc[n+]67)c%10c%11c(ccc%10c9ccccc89)cccc%11" R1C InChI InChI 1.03 "InChI=1S/C18H10N2.2C10H8N2.Rh/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-10H;2*1-8H;/q-2;;;+6" R1C InChIKey InChI 1.03 UKDZOHAQCIISRY-UHFFFAOYSA-N R1C SMILES_CANONICAL CACTVS 3.370 "c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11" R1C SMILES CACTVS 3.370 "c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c23)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%10c%11cccc[n+]7%11" R1C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1" R1C SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3cccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1ccccc1-c1[n+]6cccc1" # _pdbx_chem_comp_identifier.comp_id R1C _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 "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R1C "Create component" 2007-07-10 RCSB R1C "Modify aromatic_flag" 2011-06-04 RCSB R1C "Modify descriptor" 2011-06-04 RCSB R1C "Modify name" 2011-06-07 RCSB R1C "Modify descriptor" 2011-06-07 RCSB R1C "Modify identifier" 2011-06-07 RCSB R1C "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R1C _pdbx_chem_comp_synonyms.name "DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequinone diimine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##