data_REP
# 
_chem_comp.id                                    REP 
_chem_comp.name                                  "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H8 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                     2001-10-03 
_chem_comp.pdbx_modified_date                    2023-09-23 
_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                        450.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REP 
_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        1JZI 
_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 
REP RE   RE   RE 0 0 N N N 1.650  -7.803  27.176 -1.058 0.423  -0.007 RE   REP 1  
REP N1   N1   N  0 1 Y N N -0.345 -8.421  27.733 0.109  -1.312 -0.011 N1   REP 2  
REP N2   N2   N  0 1 Y N N 0.976  -8.950  25.457 0.824  1.336  0.019  N2   REP 3  
REP O1   O1   O  0 1 N N N 3.052  -10.277 28.423 -1.028 0.450  -3.160 O1   REP 4  
REP O2   O2   O  0 1 N N N 4.370  -6.908  26.065 -1.087 0.396  3.147  O2   REP 5  
REP O3   O3   O  0 1 N N N 2.349  -6.191  29.681 -3.676 -1.335 -0.046 O3   REP 6  
REP C1   C1   C  0 1 N N N 2.539  -9.348  27.972 -1.037 0.442  -2.156 C1   REP 7  
REP C2   C2   C  0 1 N N N 3.353  -7.239  26.462 -1.078 0.405  2.143  C2   REP 8  
REP C3   C3   C  0 1 N N N 2.110  -6.786  28.770 -2.843 -0.775 -0.033 C3   REP 9  
REP C7   C7   C  0 1 Y N N -0.983 -8.127  28.874 -0.237 -2.657 -0.020 C7   REP 10 
REP C8   C8   C  0 1 Y N N -2.271 -8.593  29.156 0.700  -3.622 -0.024 C8   REP 11 
REP C9   C9   C  0 1 Y N N -2.917 -9.345  28.249 2.076  -3.315 -0.017 C9   REP 12 
REP C10  C10  C  0 1 Y N N -2.294 -9.687  27.015 2.483  -1.988 -0.003 C10  REP 13 
REP C11  C11  C  0 1 Y N N -0.992 -9.184  26.803 1.452  -0.939 0.002  C11  REP 14 
REP C12  C12  C  0 1 Y N N -0.292 -9.471  25.584 1.797  0.338  0.016  C12  REP 15 
REP C13  C13  C  0 1 Y N N -0.897 -10.258 24.588 3.216  0.725  0.029  C13  REP 16 
REP C14  C14  C  0 1 Y N N -0.170 -10.491 23.426 3.532  2.077  0.045  C14  REP 17 
REP C15  C15  C  0 1 Y N N 1.088  -9.985  23.277 2.497  3.035  0.049  C15  REP 18 
REP C16  C16  C  0 1 Y N N 1.629  -9.208  24.316 1.201  2.673  0.036  C16  REP 19 
REP C17  C17  C  0 1 Y N N -2.885 -10.490 25.972 3.893  -1.614 0.007  C17  REP 20 
REP C18  C18  C  0 1 Y N N -2.228 -10.756 24.823 4.246  -0.307 0.023  C18  REP 21 
REP H71  H71  H  0 1 N N N -0.484 -7.507  29.604 -1.284 -2.936 -0.025 H71  REP 22 
REP H81  H81  H  0 1 N N N -2.743 -8.350  30.096 0.389  -4.660 -0.033 H81  REP 23 
REP H91  H91  H  0 1 N N N -3.918 -9.693  28.458 2.808  -4.108 -0.022 H91  REP 24 
REP H141 H141 H  0 0 N N N -0.606 -11.079 22.632 4.563  2.394  0.056  H141 REP 25 
REP H151 H151 H  0 0 N N N 1.657  -10.177 22.379 2.750  4.088  0.063  H151 REP 26 
REP H161 H161 H  0 0 N N N 2.620  -8.799  24.188 0.437  3.440  0.039  H161 REP 27 
REP H171 H171 H  0 0 N N N -3.879 -10.889 26.114 4.655  -2.379 0.002  H171 REP 28 
REP H181 H181 H  0 0 N N N -2.710 -11.355 24.064 5.289  -0.029 0.030  H181 REP 29 
# 
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 
REP RE  N1   SING N N 1  
REP RE  N2   SING N N 2  
REP RE  C1   SING N N 3  
REP RE  C2   SING N N 4  
REP RE  C3   SING N N 5  
REP N1  C7   SING Y N 6  
REP N1  C11  DOUB Y N 7  
REP N2  C12  DOUB Y N 8  
REP N2  C16  SING Y N 9  
REP O1  C1   TRIP N N 10 
REP O2  C2   TRIP N N 11 
REP O3  C3   TRIP N N 12 
REP C7  C8   DOUB Y N 13 
REP C7  H71  SING N N 14 
REP C8  C9   SING Y N 15 
REP C8  H81  SING N N 16 
REP C9  C10  DOUB Y N 17 
REP C9  H91  SING N N 18 
REP C10 C11  SING Y N 19 
REP C10 C17  SING Y N 20 
REP C11 C12  SING Y N 21 
REP C12 C13  SING Y N 22 
REP C13 C14  DOUB Y N 23 
REP C13 C18  SING Y N 24 
REP C14 C15  SING Y N 25 
REP C14 H141 SING N N 26 
REP C15 C16  DOUB Y N 27 
REP C15 H151 SING N N 28 
REP C16 H161 SING N N 29 
REP C17 C18  DOUB Y N 30 
REP C17 H171 SING N N 31 
REP C18 H181 SING N N 32 
# 
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 
REP InChI            InChI                1.06  "InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;" 
REP InChIKey         InChI                1.06  HRZLGVADJDWBIJ-UHFFFAOYSA-N                                                         
REP SMILES_CANONICAL CACTVS               3.385 "[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23"                         
REP SMILES           CACTVS               3.385 "[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23"                         
REP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O"                            
REP SMILES           "OpenEye OEToolkits" 2.0.7 "C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(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 
REP "Create component"  2001-10-03 RCSB 
REP "Modify descriptor" 2023-09-23 RCSB 
# 
