data_UZC
# 
_chem_comp.id                                    UZC 
_chem_comp.name                                  "3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 B18 Fe" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-16 
_chem_comp.pdbx_modified_date                    2023-02-24 
_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                        298.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UZC 
_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        8CKS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
UZC C1  C1  C  0 1 N N S -37.767 -10.045 2.538  -37.767 -10.045 2.538  C1  UZC 1  
UZC FE1 FE1 FE 0 0 N N N -39.189 -10.724 1.149  -39.189 -10.724 1.149  FE1 UZC 2  
UZC B1  B1  B  0 1 N N N -38.512 -8.784  1.692  -38.512 -8.784  1.692  B1  UZC 3  
UZC B2  B2  B  0 1 N N N -40.267 -9.016  1.899  -40.267 -9.016  1.899  B2  UZC 4  
UZC B3  B3  B  0 1 N N N -37.970 -9.993  4.248  -37.970 -9.993  4.248  B3  UZC 5  
UZC B4  B4  B  0 1 N N N -37.776 -8.522  3.299  -37.776 -8.522  3.299  B4  UZC 6  
UZC B5  B5  B  0 1 N N N -39.378 -7.862  2.940  -39.378 -7.862  2.940  B5  UZC 7  
UZC B6  B6  B  0 1 N N N -39.045 -8.617  4.517  -39.045 -8.617  4.517  B6  UZC 8  
UZC C1E C2  C  0 1 N N R -38.848 -11.044 3.200  -38.848 -11.044 3.200  C1E UZC 9  
UZC C1A C3  C  0 1 N N S -39.889 -10.035 -0.707 -39.889 -10.035 -0.707 C1A UZC 10 
UZC C1D C4  C  0 1 N N R -40.940 -11.016 0.032  -40.940 -11.016 0.032  C1D UZC 11 
UZC B1A B7  B  0 1 N N N -38.359 -10.745 -0.787 -38.359 -10.745 -0.787 B1A UZC 12 
UZC B1D B8  B  0 1 N N N -40.192 -12.461 0.509  -40.192 -12.461 0.509  B1D UZC 13 
UZC B1E B9  B  0 1 N N N -40.421 -10.520 2.840  -40.421 -10.520 2.840  B1E UZC 14 
UZC B4E B10 B  0 1 N N N -39.699 -10.262 4.453  -39.699 -10.262 4.453  B4E UZC 15 
UZC B5E B11 B  0 1 N N N -40.580 -8.948  3.663  -40.580 -8.948  3.663  B5E UZC 16 
UZC B2A B12 B  0 1 N N N -38.501 -12.366 -0.052 -38.501 -12.366 -0.052 B2A UZC 17 
UZC B4A B13 B  0 1 N N N -39.422 -10.657 -2.222 -39.422 -10.657 -2.222 B4A UZC 18 
UZC B3A B14 B  0 1 N N N -41.090 -10.807 -1.672 -41.090 -10.807 -1.672 B3A UZC 19 
UZC B4D B15 B  0 1 N N N -41.265 -12.391 -0.920 -41.265 -12.391 -0.920 B4D UZC 20 
UZC B5A B16 B  0 1 N N N -38.578 -12.161 -1.836 -38.578 -12.161 -1.836 B5A UZC 21 
UZC B5D B17 B  0 1 N N N -39.725 -13.248 -1.017 -39.725 -13.248 -1.017 B5D UZC 22 
UZC B6D B18 B  0 1 N N N -40.271 -12.198 -2.378 -40.271 -12.198 -2.378 B6D UZC 23 
# 
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 
UZC C1  FE1 SING N N 1  
UZC C1  B1  SING N N 2  
UZC C1  B3  SING N N 3  
UZC C1  B4  SING N N 4  
UZC C1  C1E SING N N 5  
UZC FE1 B1  SING N N 6  
UZC FE1 B2  SING N N 7  
UZC FE1 C1E SING N N 8  
UZC FE1 C1A SING N N 9  
UZC FE1 C1D SING N N 10 
UZC FE1 B1A SING N N 11 
UZC FE1 B1D SING N N 12 
UZC FE1 B1E SING N N 13 
UZC FE1 B2A SING N N 14 
UZC B1  B2  SING N N 15 
UZC B1  B4  SING N N 16 
UZC B1  B5  SING N N 17 
UZC B2  B5  SING N N 18 
UZC B2  B1E SING N N 19 
UZC B2  B5E SING N N 20 
UZC B3  B4  SING N N 21 
UZC B3  B6  SING N N 22 
UZC B3  C1E SING N N 23 
UZC B3  B4E SING N N 24 
UZC B4  B5  SING N N 25 
UZC B4  B6  SING N N 26 
UZC B5  B6  SING N N 27 
UZC B5  B5E SING N N 28 
UZC B6  B4E SING N N 29 
UZC B6  B5E SING N N 30 
UZC C1E B1E SING N N 31 
UZC C1E B4E SING N N 32 
UZC C1A C1D SING N N 33 
UZC C1A B1A SING N N 34 
UZC C1A B4A SING N N 35 
UZC C1A B3A SING N N 36 
UZC C1D B1D SING N N 37 
UZC C1D B3A SING N N 38 
UZC C1D B4D SING N N 39 
UZC B1A B2A SING N N 40 
UZC B1A B4A SING N N 41 
UZC B1A B5A SING N N 42 
UZC B1D B2A SING N N 43 
UZC B1D B4D SING N N 44 
UZC B1D B5D SING N N 45 
UZC B1E B4E SING N N 46 
UZC B1E B5E SING N N 47 
UZC B4E B5E SING N N 48 
UZC B2A B5D SING N N 49 
UZC B4A B3A SING N N 50 
UZC B4A B5A SING N N 51 
UZC B4A B6D SING N N 52 
UZC B3A B4D SING N N 53 
UZC B3A B6D SING N N 54 
UZC B4D B5D SING N N 55 
UZC B4D B6D SING N N 56 
UZC B5A B5D SING N N 57 
UZC B5A B6D SING N N 58 
UZC B2A B5A SING N N 59 
UZC B6D B5D 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 
UZC InChI            InChI                1.06  "InChI=1S/2C2B9.Fe/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10;3-4-1-2-5(3)7-6(3,4)10(1,4)8(7)9(1,2,10)11(2,5,7)8;/q-3;-2;+5"                                                                                                  
UZC InChIKey         InChI                1.06  WLMSHMZRXWOHCU-UHFFFAOYSA-N                                                                                                                                                                                                                
UZC SMILES_CANONICAL CACTVS               3.385 "B12[B+]34[B-]56[B]78[B]39%10[C@@]%11%12[C@@]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C@@]%20%21[C@@]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31" 
UZC SMILES           CACTVS               3.385 "B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31"         
UZC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B123B45B67B189B212B33B44%10B565[Fe]78678%11%12(C911B234C%10516)B123B745B116B227B833B228B711B644B121C%1145C%12813"                                                                                                                         
UZC SMILES           "OpenEye OEToolkits" 2.0.7 "B123B45B67B189B212B33B44%10B565[Fe]78678%11%12(C911B234C%10516)B123B745B116B227B833B228B711B644B121C%1145C%12813"                                                                                                                         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UZC "Create component" 2023-02-16 PDBE 
UZC "Initial release"  2023-03-01 RCSB 
# 
