data_U7U
# 
_chem_comp.id                                    U7U 
_chem_comp.name                                  "Mn-Mo(6)-O(24)-C(10) cluster" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 Mn Mo6 O24" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "methyl-functionalised Anderson-Evans polyoxometalate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-30 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        1152.814 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U7U 
_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        8BQP 
_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 
U7U C01 C1  C  0  1 N N N 19.110 -12.235 -0.915 0.000  0.000  -4.557 C01 U7U 1  
U7U C02 C2  C  0  1 N N N 16.553 -4.416  2.565  0.001  0.000  4.557  C02 U7U 2  
U7U C1  C3  C  0  1 N N N 18.659 -10.915 -0.289 0.000  -0.000 -3.027 C1  U7U 3  
U7U C2  C4  C  0  1 N N N 18.641 -9.924  -1.431 -0.313 1.401  -2.518 C2  U7U 4  
U7U C3  C5  C  0  1 N N N 19.710 -10.576 0.783  1.370  -0.430 -2.518 C3  U7U 5  
U7U C4  C6  C  0  1 N N N 17.284 -11.142 0.293  -1.056 -0.973 -2.518 C4  U7U 6  
U7U C5  C7  C  0  1 N N N 16.904 -5.759  1.920  0.001  -0.001 3.027  C5  U7U 7  
U7U C6  C8  C  0  1 N N N 15.872 -6.091  0.880  -1.370 0.427  2.518  C6  U7U 8  
U7U C7  C9  C  0  1 N N N 18.336 -5.527  1.380  1.057  0.971  2.518  C7  U7U 9  
U7U C8  C10 C  0  1 N N N 16.972 -6.727  3.129  0.315  -1.402 2.519  C8  U7U 10 
U7U O1  O1  O  2  1 N N N 18.903 -6.718  0.759  1.068  0.979  1.081  O1  U7U 11 
U7U O10 O2  O  0  1 N N N 20.072 -7.599  3.182  3.117  -0.982 1.150  O10 U7U 12 
U7U O11 O3  O  -1 1 N N N 20.072 -7.261  -3.023 0.449  4.205  -1.184 O11 U7U 13 
U7U O12 O4  O  -1 1 N N N 16.971 -7.927  -3.658 -2.187 3.621  -1.181 O12 U7U 14 
U7U O13 O5  O  -1 1 N N N 21.685 -6.045  1.605  3.867  1.713  1.184  O13 U7U 15 
U7U O14 O6  O  -1 1 N N N 20.366 -5.179  -1.296 2.041  3.704  1.183  O14 U7U 16 
U7U O15 O7  O  2  1 N N N 17.322 -8.076  2.713  0.315  -1.414 1.082  O15 U7U 17 
U7U O16 O8  O  2  1 N N N 16.720 -9.956  0.865  -1.067 -0.980 -1.082 O16 U7U 18 
U7U O17 O9  O  -1 1 N N N 13.319 -8.132  -0.158 -4.229 -0.083 1.181  O17 U7U 19 
U7U O18 O10 O  0  1 N N N 14.729 -8.945  2.033  -2.410 -2.206 1.150  O18 U7U 20 
U7U O19 O11 O  -1 1 N N N 20.430 -10.263 4.054  3.415  -2.494 -1.186 O19 U7U 21 
U7U O2  O12 O  2  1 N N N 16.145 -7.354  0.192  -1.382 0.434  1.082  O2  U7U 22 
U7U O20 O13 O  0  1 N N N 17.773 -10.486 3.386  0.707  -3.191 -1.149 O20 U7U 23 
U7U O21 O14 O  -1 1 N N N 15.273 -11.507 2.949  -2.041 -3.705 -1.182 O21 U7U 24 
U7U O22 O15 O  -1 1 N N N 14.053 -10.757 -0.021 -3.867 -1.711 -1.188 O22 U7U 25 
U7U O23 O16 O  -1 1 N N N 18.711 -8.605  5.300  2.189  -3.619 1.184  O23 U7U 26 
U7U O24 O17 O  -1 1 N N N 15.496 -9.415  4.638  -0.453 -4.204 1.188  O24 U7U 27 
U7U O3  O18 O  2  1 N N N 18.265 -8.580  -1.081 -0.314 1.414  -1.081 O3  U7U 28 
U7U O4  O19 O  2  1 N N N 19.449 -9.343  1.459  1.382  -0.435 -1.082 O4  U7U 29 
U7U O5  O20 O  -1 1 N N N 15.197 -6.339  -2.385 -3.416 2.492  1.186  O5  U7U 30 
U7U O6  O21 O  0  1 N N N 17.830 -6.182  -1.702 -0.707 3.188  1.153  O6  U7U 31 
U7U O7  O22 O  -1 1 N N N 22.264 -8.682  1.823  4.228  0.086  -1.185 O7  U7U 32 
U7U O8  O23 O  0  1 N N N 20.859 -7.809  -0.424 2.408  2.208  -1.152 O8  U7U 33 
U7U O9  O24 O  0  1 N N N 15.534 -9.030  -1.569 -3.115 0.984  -1.152 O9  U7U 34 
U7U MN1 MN1 MN 0  0 N N N 17.807 -8.334  0.825  0.000  -0.001 0.000  MN1 U7U 35 
U7U MO1 MO1 MO 0  0 N N N 16.469 -7.443  -2.106 -1.871 2.042  0.002  MO1 U7U 36 
U7U MO2 MO2 MO 0  0 N N N 20.995 -7.590  1.499  2.704  0.600  -0.000 MO2 U7U 37 
U7U MO3 MO3 MO 0  0 N N N 19.664 -6.733  -1.448 0.832  2.642  -0.001 MO3 U7U 38 
U7U MO4 MO4 MO 0  0 N N N 14.652 -9.153  0.126  -2.704 -0.599 -0.002 MO4 U7U 39 
U7U MO5 MO5 MO 0  0 N N N 19.150 -9.183  3.769  1.872  -2.042 -0.001 MO5 U7U 40 
U7U MO6 MO6 MO 0  0 N N N 15.970 -9.933  3.098  -0.833 -2.641 0.002  MO6 U7U 41 
U7U H1  H1  H  0  1 N N N 19.149 -13.015 -0.140 0.756  0.696  -4.920 H1  U7U 42 
U7U H2  H2  H  0  1 N N N 18.397 -12.532 -1.698 0.225  -1.003 -4.921 H2  U7U 43 
U7U H3  H3  H  0  1 N N N 20.109 -12.108 -1.358 -0.980 0.307  -4.920 H3  U7U 44 
U7U H4  H4  H  0  1 N N N 17.305 -4.167  3.328  -0.755 -0.696 4.921  H4  U7U 45 
U7U H5  H5  H  0  1 N N N 16.539 -3.632  1.794  0.982  -0.306 4.921  H5  U7U 46 
U7U H6  H6  H  0  1 N N N 15.562 -4.484  3.037  -0.225 1.003  4.920  H6  U7U 47 
U7U H7  H7  H  0  1 N N N 19.651 -9.891  -1.866 0.441  2.097  -2.885 H7  U7U 48 
U7U H8  H8  H  0  1 N N N 17.928 -10.289 -2.185 -1.294 1.707  -2.883 H8  U7U 49 
U7U H9  H9  H  0  1 N N N 19.724 -11.386 1.527  1.595  -1.433 -2.885 H9  U7U 50 
U7U H10 H10 H  0  1 N N N 20.695 -10.507 0.297  2.127  0.265  -2.884 H10 U7U 51 
U7U H11 H11 H  0  1 N N N 16.618 -11.497 -0.507 -2.036 -0.669 -2.887 H11 U7U 52 
U7U H12 H12 H  0  1 N N N 17.357 -11.910 1.077  -0.830 -1.976 -2.883 H12 U7U 53 
U7U H13 H13 H  0  1 N N N 14.890 -6.163  1.370  -2.125 -0.271 2.882  H13 U7U 54 
U7U H14 H14 H  0  1 N N N 15.851 -5.282  0.135  -1.598 1.428  2.886  H14 U7U 55 
U7U H15 H15 H  0  1 N N N 18.304 -4.721  0.632  0.833  1.974  2.883  H15 U7U 56 
U7U H16 H16 H  0  1 N N N 18.983 -5.225  2.217  2.038  0.666  2.885  H16 U7U 57 
U7U H17 H17 H  0  1 N N N 17.732 -6.363  3.836  1.296  -1.708 2.883  H17 U7U 58 
U7U H18 H18 H  0  1 N N N 15.990 -6.749  3.625  -0.440 -2.098 2.887  H18 U7U 59 
# 
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 
U7U C01 C1  SING N N 1  
U7U C02 C5  SING N N 2  
U7U C1  C2  SING N N 3  
U7U C1  C3  SING N N 4  
U7U C1  C4  SING N N 5  
U7U C2  O3  SING N N 6  
U7U C3  O4  SING N N 7  
U7U C4  O16 SING N N 8  
U7U C5  C6  SING N N 9  
U7U C5  C7  SING N N 10 
U7U C5  C8  SING N N 11 
U7U C6  O2  SING N N 12 
U7U C7  O1  SING N N 13 
U7U C8  O15 SING N N 14 
U7U O1  MN1 SING N N 15 
U7U O1  MO2 SING N N 16 
U7U O1  MO3 SING N N 17 
U7U O10 MO2 SING N N 18 
U7U O10 MO5 SING N N 19 
U7U O11 MO3 SING N N 20 
U7U O12 MO1 SING N N 21 
U7U O13 MO2 SING N N 22 
U7U O14 MO3 SING N N 23 
U7U O15 MN1 SING N N 24 
U7U O15 MO5 SING N N 25 
U7U O15 MO6 SING N N 26 
U7U O16 MN1 SING N N 27 
U7U O16 MO4 SING N N 28 
U7U O16 MO6 SING N N 29 
U7U O17 MO4 SING N N 30 
U7U O18 MO4 SING N N 31 
U7U O18 MO6 SING N N 32 
U7U O19 MO5 SING N N 33 
U7U O2  MN1 SING N N 34 
U7U O2  MO1 SING N N 35 
U7U O2  MO4 SING N N 36 
U7U O20 MO5 SING N N 37 
U7U O20 MO6 SING N N 38 
U7U O21 MO6 SING N N 39 
U7U O22 MO4 SING N N 40 
U7U O23 MO5 SING N N 41 
U7U O24 MO6 SING N N 42 
U7U O3  MN1 SING N N 43 
U7U O3  MO1 SING N N 44 
U7U O3  MO3 SING N N 45 
U7U O4  MN1 SING N N 46 
U7U O4  MO2 SING N N 47 
U7U O4  MO5 SING N N 48 
U7U O5  MO1 SING N N 49 
U7U O6  MO1 SING N N 50 
U7U O6  MO3 SING N N 51 
U7U O7  MO2 SING N N 52 
U7U O8  MO2 SING N N 53 
U7U O8  MO3 SING N N 54 
U7U O9  MO1 SING N N 55 
U7U O9  MO4 SING N N 56 
U7U C01 H1  SING N N 57 
U7U C01 H2  SING N N 58 
U7U C01 H3  SING N N 59 
U7U C02 H4  SING N N 60 
U7U C02 H5  SING N N 61 
U7U C02 H6  SING N N 62 
U7U C2  H7  SING N N 63 
U7U C2  H8  SING N N 64 
U7U C3  H9  SING N N 65 
U7U C3  H10 SING N N 66 
U7U C4  H11 SING N N 67 
U7U C4  H12 SING N N 68 
U7U C6  H13 SING N N 69 
U7U C6  H14 SING N N 70 
U7U C7  H15 SING N N 71 
U7U C7  H16 SING N N 72 
U7U C8  H17 SING N N 73 
U7U C8  H18 SING N N 74 
# 
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 
U7U InChI            InChI                1.06    "InChI=1S/2C5H9O3.Mn.6Mo.18O/c2*1-5(2-6,3-7)4-8;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-4H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+6;;;;;;;;;;;;;;12*-1"                                                                                   
U7U InChIKey         InChI                1.06    MAWUAWMKVXEIFO-UHFFFAOYSA-N                                                                                                                                                                                                
U7U SMILES_CANONICAL CACTVS               3.385   "CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2" 
U7U SMILES           CACTVS               3.385   "CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2" 
U7U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-])C)([O-])[O-])([O-])[O-])([O-])[O-]"                     
U7U SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-])C)([O-])[O-])([O-])[O-])([O-])[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 
U7U "Create component" 2022-11-30 PDBE 
U7U "Initial release"  2023-03-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      U7U 
_pdbx_chem_comp_synonyms.name         "methyl-functionalised Anderson-Evans polyoxometalate" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
