data_A1AVD
# 
_chem_comp.id                                    A1AVD 
_chem_comp.name                                  "Rh(pentamethylcyclopentadiene)(8-aminoquinoline)Cl" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 N2 Rh" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        395.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVD 
_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        9C9H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1AVD C1   C1   C  0 1 Y N N N N N 2.248  -2.606 10.115 2.248  -2.606 10.115 C1   A1AVD 1  
A1AVD C2   C2   C  0 1 Y N N N N N 1.907  -3.805 10.677 1.907  -3.805 10.677 C2   A1AVD 2  
A1AVD H2   H2   H  0 1 N N N N N N 1.248  -4.480 10.151 1.248  -4.480 10.151 H2   A1AVD 3  
A1AVD C3   C3   C  0 1 Y N N N N N 2.417  -4.161 11.947 2.417  -4.161 11.947 C3   A1AVD 4  
A1AVD H3   H3   H  0 1 N N N N N N 2.149  -5.113 12.382 2.149  -5.113 12.382 H3   A1AVD 5  
A1AVD C4   C4   C  0 1 Y N N N N N 3.244  -3.317 12.630 3.244  -3.317 12.630 C4   A1AVD 6  
A1AVD C5   C5   C  0 1 Y N N N N N 3.611  -2.067 12.074 3.611  -2.067 12.074 C5   A1AVD 7  
A1AVD C6   C6   C  0 1 Y N N N N N 4.487  -1.156 12.704 4.487  -1.156 12.704 C6   A1AVD 8  
A1AVD H6   H6   H  0 1 N N N N N N 4.911  -1.386 13.671 4.911  -1.386 13.671 H6   A1AVD 9  
A1AVD C7   C7   C  0 1 Y N N N N N 4.792  0.016  12.079 4.792  0.016  12.079 C7   A1AVD 10 
A1AVD H7   H7   H  0 1 N N N N N N 5.465  0.719  12.547 5.465  0.719  12.547 H7   A1AVD 11 
A1AVD C8   C8   C  0 1 Y N N N N N 4.228  0.310  10.821 4.228  0.310  10.821 C8   A1AVD 12 
A1AVD H8   H8   H  0 1 N N N N N N 4.482  1.245  10.343 4.482  1.245  10.343 H8   A1AVD 13 
A1AVD C9   C9   C  0 1 Y N N N N N 3.092  -1.710 10.807 3.092  -1.710 10.807 C9   A1AVD 14 
A1AVD C10  C10  C  0 1 N N N N N N 2.127  1.814  8.252  2.127  1.814  8.252  C10  A1AVD 15 
A1AVD C11  C11  C  0 1 N N N N N N 2.359  2.800  9.351  2.359  2.800  9.351  C11  A1AVD 16 
A1AVD H11A H11A H  0 0 N N N N N N 1.495  2.800  10.032 1.495  2.800  10.032 H11A A1AVD 17 
A1AVD H11B H11B H  0 0 N N N N N N 3.265  2.521  9.908  3.266  2.521  9.908  H11B A1AVD 18 
A1AVD H11C H11C H  0 0 N N N N N N 2.487  3.804  8.921  2.487  3.804  8.921  H11C A1AVD 19 
A1AVD C12  C12  C  0 1 N N N N N N 3.004  1.516  7.173  3.004  1.516  7.173  C12  A1AVD 20 
A1AVD C13  C13  C  0 1 N N N N N N 4.349  2.119  6.898  4.349  2.119  6.898  C13  A1AVD 21 
A1AVD H13A H13A H  0 0 N N N N N N 4.771  1.674  5.985  4.771  1.673  5.985  H13A A1AVD 22 
A1AVD H13B H13B H  0 0 N N N N N N 4.243  3.205  6.760  4.242  3.205  6.760  H13B A1AVD 23 
A1AVD H13C H13C H  0 0 N N N N N N 5.020  1.921  7.747  5.020  1.921  7.747  H13C A1AVD 24 
A1AVD C14  C14  C  0 1 N N N N N N 2.329  0.558  6.313  2.329  0.558  6.313  C14  A1AVD 25 
A1AVD C15  C15  C  0 1 N N N N N N 2.864  -0.009 5.036  2.864  -0.009 5.036  C15  A1AVD 26 
A1AVD H15A H15A H  0 0 N N N N N N 2.130  -0.707 4.608  2.130  -0.707 4.608  H15A A1AVD 27 
A1AVD H15B H15B H  0 0 N N N N N N 3.052  0.807  4.323  3.052  0.807  4.323  H15B A1AVD 28 
A1AVD H15C H15C H  0 0 N N N N N N 3.804  -0.544 5.238  3.804  -0.544 5.238  H15C A1AVD 29 
A1AVD C16  C16  C  0 1 N N N N N N 1.069  0.258  6.883  1.069  0.258  6.883  C16  A1AVD 30 
A1AVD C17  C17  C  0 1 N N N N N N 0.040  -0.653 6.296  0.040  -0.653 6.296  C17  A1AVD 31 
A1AVD H17A H17A H  0 0 N N N N N N -0.837 -0.693 6.959  -0.836 -0.693 6.959  H17A A1AVD 32 
A1AVD H17B H17B H  0 0 N N N N N N -0.264 -0.275 5.309  -0.264 -0.275 5.309  H17B A1AVD 33 
A1AVD H17C H17C H  0 0 N N N N N N 0.463  -1.662 6.187  0.463  -1.662 6.187  H17C A1AVD 34 
A1AVD C18  C18  C  0 1 N N N N N N 0.940  1.002  8.119  0.940  1.002  8.119  C18  A1AVD 35 
A1AVD C19  C19  C  0 1 N N N N N N -0.262 1.037  9.006  -0.262 1.037  9.006  C19  A1AVD 36 
A1AVD H19A H19A H  0 0 N N N N N N -1.001 0.304  8.652  -1.001 0.303  8.652  H19A A1AVD 37 
A1AVD H19B H19B H  0 0 N N N N N N 0.035  0.790  10.036 0.035  0.790  10.036 H19B A1AVD 38 
A1AVD H19C H19C H  0 0 N N N N N N -0.705 2.044  8.984  -0.705 2.044  8.984  H19C A1AVD 39 
A1AVD CL   CL   C  0 1 N N N N N N 4.612  -1.537 7.612  4.612  -1.537 7.612  CL   A1AVD 40 
A1AVD N2   N2   N  1 1 Y N N N N N 3.401  -0.515 10.205 3.401  -0.515 10.205 N2   A1AVD 41 
A1AVD N1   N1   N  0 1 N N N N N N 1.781  -2.174 8.816  1.781  -2.174 8.816  N1   A1AVD 42 
A1AVD RH   RH   RH 0 0 N N N N N N 2.627  -0.303 8.263  2.627  -0.303 8.263  RH   A1AVD 43 
A1AVD H1   H1   H  0 1 N N N N N N 3.621  -3.604 13.601 3.621  -3.604 13.601 H1   A1AVD 44 
A1AVD H5   H5   H  0 1 N N N N N N 4.448  -2.612 7.780  4.448  -2.612 7.780  H5   A1AVD 45 
A1AVD H9   H9   H  0 1 N N N N N N 4.821  -1.360 6.547  4.821  -1.360 6.547  H9   A1AVD 46 
A1AVD H10  H10  H  0 1 N N N N N N 5.468  -1.199 8.214  5.468  -1.199 8.214  H10  A1AVD 47 
# 
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 
A1AVD C1  C2   DOUB Y N 1  
A1AVD C1  C9   SING Y N 2  
A1AVD C1  N1   SING N N 3  
A1AVD C2  H2   SING N N 4  
A1AVD C2  C3   SING Y N 5  
A1AVD C3  H3   SING N N 6  
A1AVD C3  C4   DOUB Y N 7  
A1AVD C4  C5   SING Y N 8  
A1AVD C5  C6   SING Y N 9  
A1AVD C5  C9   DOUB Y N 10 
A1AVD C6  H6   SING N N 11 
A1AVD C6  C7   DOUB Y N 12 
A1AVD C7  H7   SING N N 13 
A1AVD C7  C8   SING Y N 14 
A1AVD C8  H8   SING N N 15 
A1AVD C8  N2   DOUB Y N 16 
A1AVD C9  N2   SING Y N 17 
A1AVD C10 C11  SING N N 18 
A1AVD C10 C12  DOUB N N 19 
A1AVD C10 C18  SING N N 20 
A1AVD C10 RH   SING N N 21 
A1AVD C11 H11A SING N N 22 
A1AVD C11 H11B SING N N 23 
A1AVD C11 H11C SING N N 24 
A1AVD C12 C13  SING N N 25 
A1AVD C12 C14  SING N N 26 
A1AVD C12 RH   SING N N 27 
A1AVD C13 H13A SING N N 28 
A1AVD C13 H13B SING N N 29 
A1AVD C13 H13C SING N N 30 
A1AVD C14 C15  SING N N 31 
A1AVD C14 C16  DOUB N N 32 
A1AVD C14 RH   SING N N 33 
A1AVD C15 H15A SING N N 34 
A1AVD C15 H15B SING N N 35 
A1AVD C15 H15C SING N N 36 
A1AVD C16 C17  SING N N 37 
A1AVD C16 C18  SING N N 38 
A1AVD C16 RH   SING N N 39 
A1AVD C17 H17A SING N N 40 
A1AVD C17 H17B SING N N 41 
A1AVD C17 H17C SING N N 42 
A1AVD C18 C19  SING N N 43 
A1AVD C18 RH   SING N N 44 
A1AVD C19 H19A SING N N 45 
A1AVD C19 H19B SING N N 46 
A1AVD C19 H19C SING N N 47 
A1AVD CL  RH   SING N N 48 
A1AVD N2  RH   SING N N 49 
A1AVD N1  RH   SING N N 50 
A1AVD C4  H1   SING N N 51 
A1AVD CL  H5   SING N N 52 
A1AVD CL  H9   SING N N 53 
A1AVD CL  H10  SING N N 54 
# 
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 
A1AVD SMILES           ACDLabs              12.01 "CC12=C3(C)C4(C)=C5(C)C1(C)[Rh]12345(C)Nc2cccc3ccc[n+]1c32"                                                        
A1AVD InChI            InChI                1.06  "InChI=1S/C10H15.C9H7N2.CH3.Rh/c1-6-7(2)9(4)10(5)8(6)3;10-8-5-1-3-7-4-2-6-11-9(7)8;;/h1-5H3;1-6,10H;1H3;/q;-1;;+2" 
A1AVD InChIKey         InChI                1.06  OGJMMRAAIAEDPR-UHFFFAOYSA-N                                                                                        
A1AVD SMILES_CANONICAL CACTVS               3.385 "C[Rh]([n+]1cccc2cccc(N)c12)C3(C)C(=C(C)C(=C3C)C)C"                                                                
A1AVD SMILES           CACTVS               3.385 "C[Rh]([n+]1cccc2cccc(N)c12)C3(C)C(=C(C)C(=C3C)C)C"                                                                
A1AVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC12=C3([Rh]1456(C2(=C4(C53C)C)C)([N]c7cccc8c7[n+]6ccc8)C)C"                                                      
A1AVD SMILES           "OpenEye OEToolkits" 2.0.7 "CC12=C3([Rh]1456(C2(=C4(C53C)C)C)([N]c7cccc8c7[n+]6ccc8)C)C"                                                      
# 
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 
A1AVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,2,3,4,5,6-hexamethylspiro[1$l^{8}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3$l^{2}-aza-1-azonia-2$l^{8}-rhodatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]" 
A1AVD "SYSTEMATIC NAME" ACDLabs              12.01 "methyl[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl](quinolin-8-aminido-kappa~2~N,N')rhodium(1+)"                                                                                            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVD "Create component"   2024-06-14 RCSB 
A1AVD "Other modification" 2024-06-27 RCSB 
A1AVD "Modify name"        2024-06-28 RCSB 
A1AVD "Initial release"    2025-06-18 RCSB 
# 
