data_VSU
# 
_chem_comp.id                                    VSU 
_chem_comp.name                                  "tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N3 O13 V3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    13 
_chem_comp.pdbx_initial_date                     2023-03-31 
_chem_comp.pdbx_modified_date                    2023-06-02 
_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                        721.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VSU 
_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        8OM8 
_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 
VSU C10 C1  C 0  1 N N N -3.486 -24.869 -19.276 -3.486 -24.869 -19.276 C10 VSU 1  
VSU C7  C2  C 0  1 N N N 4.523  -27.093 -16.191 4.523  -27.093 -16.191 C7  VSU 2  
VSU C11 C3  C 0  1 N N N -2.178 -23.834 -21.320 -2.178 -23.834 -21.320 C11 VSU 3  
VSU C12 C4  C 0  1 N N N -3.823 -25.443 -20.477 -3.823 -25.443 -20.477 C12 VSU 4  
VSU C13 C5  C 0  1 N N N -1.463 -23.289 -22.380 -1.463 -23.289 -22.380 C13 VSU 5  
VSU C14 C6  C 0  1 N N N -0.100 -23.601 -22.512 -0.100 -23.601 -22.512 C14 VSU 6  
VSU C17 C7  C 0  1 N N N 0.554  -25.927 -18.738 0.554  -25.927 -18.738 C17 VSU 7  
VSU O8  O1  O 0  1 N N N 2.174  -22.616 -16.372 2.174  -22.616 -16.372 O8  VSU 8  
VSU V1  V1  V 5  1 N N N 0.819  -23.590 -15.681 0.819  -23.590 -15.681 V1  VSU 9  
VSU O1  O2  O 0  1 N N N 2.249  -24.942 -15.550 2.249  -24.942 -15.550 O1  VSU 10 
VSU O2  O3  O -1 1 N N N -0.299 -24.925 -15.560 -0.299 -24.925 -15.560 O2  VSU 11 
VSU C1  C8  C 0  1 N N N 1.647  -26.078 -15.337 1.647  -26.078 -15.337 C1  VSU 12 
VSU C2  C9  C 0  1 N N N 0.264  -26.079 -15.344 0.264  -26.079 -15.344 C2  VSU 13 
VSU C3  C10 C 0  1 N N N 2.326  -27.327 -15.116 2.326  -27.327 -15.116 C3  VSU 14 
VSU C4  C11 C 0  1 N N N -0.446 -27.265 -15.168 -0.446 -27.265 -15.168 C4  VSU 15 
VSU C5  C12 C 0  1 N N N 0.201  -28.492 -14.959 0.201  -28.492 -14.959 C5  VSU 16 
VSU C6  C13 C 0  1 N N N 3.720  -27.376 -15.054 3.720  -27.376 -15.054 C6  VSU 17 
VSU CN  C14 C 0  1 N N N 2.288  -29.695 -14.719 2.288  -29.695 -14.719 CN  VSU 18 
VSU NA  N1  N 0  1 N N N 1.599  -28.525 -14.945 1.599  -28.525 -14.945 NA  VSU 19 
VSU V2  V2  V 5  1 N N N -1.049 -22.153 -17.923 -1.049 -22.153 -17.923 V2  VSU 20 
VSU O3  O4  O -1 1 N N N -2.323 -23.403 -17.743 -2.323 -23.403 -17.743 O3  VSU 21 
VSU O4  O5  O 0  1 N N N -1.035 -22.384 -19.849 -1.035 -22.384 -19.849 O4  VSU 22 
VSU C8  C15 C 0  1 N N N -1.902 -23.342 -20.011 -1.902 -23.342 -20.011 C8  VSU 23 
VSU C9  C16 C 0  1 N N N -2.571 -23.873 -18.934 -2.571 -23.873 -18.934 C9  VSU 24 
VSU NA1 N2  N 0  1 N N N -3.102 -24.870 -21.540 -3.102 -24.870 -21.540 NA1 VSU 25 
VSU CN1 C17 C 0  1 N N N -3.360 -25.294 -22.823 -3.360 -25.294 -22.823 CN1 VSU 26 
VSU V3  V3  V 5  1 N N N 2.193  -22.251 -18.153 2.193  -22.251 -18.153 V3  VSU 27 
VSU O5  O6  O 0  1 N N N 0.677  -23.631 -18.174 0.677  -23.631 -18.174 O5  VSU 28 
VSU O6  O7  O -1 1 N N N 3.268  -23.661 -18.538 3.268  -23.661 -18.538 O6  VSU 29 
VSU C15 C18 C 0  1 N N N 2.657  -24.794 -18.736 2.657  -24.794 -18.736 C15 VSU 30 
VSU C16 C19 C 0  1 N N N 1.255  -24.740 -18.542 1.255  -24.740 -18.542 C16 VSU 31 
VSU C18 C20 C 0  1 N N N 3.192  -26.120 -19.115 3.192  -26.120 -19.115 C18 VSU 32 
VSU C19 C21 C 0  1 N N N 0.978  -27.167 -19.083 0.978  -27.167 -19.083 C19 VSU 33 
VSU NA2 N3  N 0  1 N N N 2.342  -27.234 -19.292 2.342  -27.234 -19.292 NA2 VSU 34 
VSU CN2 C22 C 0  1 N N N 2.834  -28.526 -19.649 2.834  -28.526 -19.649 CN2 VSU 35 
VSU C20 C23 C 0  1 N N N 4.529  -26.349 -19.364 4.529  -26.349 -19.364 C20 VSU 36 
VSU C21 C24 C 0  1 N N N 5.451  -25.420 -19.826 5.451  -25.420 -19.826 C21 VSU 37 
VSU O7  O8  O 0  1 N N N 0.916  -23.255 -14.102 0.916  -23.255 -14.102 O7  VSU 38 
VSU O9  O9  O 0  1 N N N -0.687 -22.422 -15.986 -0.687 -22.422 -15.986 O9  VSU 39 
VSU O10 O10 O 0  1 N N N 0.475  -21.279 -18.040 0.475  -21.279 -18.040 O10 VSU 40 
VSU O11 O11 O 0  1 N N N -2.082 -20.872 -17.855 -2.082 -20.872 -17.855 O11 VSU 41 
VSU O12 O12 O 0  1 N N N 3.403  -21.187 -18.311 3.403  -21.187 -18.311 O12 VSU 42 
VSU O13 O13 O 0  1 N N N 1.762  -22.082 -20.131 1.762  -22.082 -20.131 O13 VSU 43 
VSU H1  H1  H 0  1 N N N -4.035 -25.265 -18.434 -4.035 -25.265 -18.434 H1  VSU 44 
VSU H2  H2  H 0  1 N N N 5.586  -27.189 -15.923 5.586  -27.189 -15.923 H2  VSU 45 
VSU H3  H3  H 0  1 N N N 4.282  -27.803 -16.996 4.282  -27.803 -16.996 H3  VSU 46 
VSU H4  H4  H 0  1 N N N 4.323  -26.068 -16.535 4.323  -26.067 -16.535 H4  VSU 47 
VSU H5  H5  H 0  1 N N N -4.549 -26.234 -20.591 -4.549 -26.234 -20.591 H5  VSU 48 
VSU H6  H6  H 0  1 N N N -1.960 -23.615 -23.306 -1.960 -23.615 -23.306 H6  VSU 49 
VSU H7  H7  H 0  1 N N N -1.536 -22.195 -22.290 -1.536 -22.195 -22.290 H7  VSU 50 
VSU H8  H8  H 0  1 N N N 0.310  -23.091 -23.396 0.310  -23.091 -23.396 H8  VSU 51 
VSU H9  H9  H 0  1 N N N 0.441  -23.269 -21.614 0.441  -23.269 -21.614 H9  VSU 52 
VSU H10 H10 H 0  1 N N N 0.017  -24.688 -22.629 0.017  -24.688 -22.629 H10 VSU 53 
VSU H11 H11 H 0  1 N N N -0.513 -25.845 -18.589 -0.513 -25.845 -18.589 H11 VSU 54 
VSU H12 H12 H 0  1 N N N -1.525 -27.239 -15.193 -1.525 -27.239 -15.193 H12 VSU 55 
VSU H13 H13 H 0  1 N N N -0.371 -29.396 -14.811 -0.371 -29.396 -14.811 H13 VSU 56 
VSU H14 H14 H 0  1 N N N 3.981  -28.396 -14.736 3.981  -28.396 -14.736 H14 VSU 57 
VSU H15 H15 H 0  1 N N N 4.022  -26.660 -14.275 4.022  -26.660 -14.275 H15 VSU 58 
VSU H16 H16 H 0  1 N N N 1.575  -30.526 -14.609 1.575  -30.526 -14.609 H16 VSU 59 
VSU H17 H17 H 0  1 N N N 2.957  -29.896 -15.568 2.957  -29.896 -15.568 H17 VSU 60 
VSU H18 H18 H 0  1 N N N 2.883  -29.598 -13.799 2.883  -29.598 -13.799 H18 VSU 61 
VSU H19 H19 H 0  1 N N N -4.103 -26.105 -22.799 -4.103 -26.105 -22.799 H19 VSU 62 
VSU H20 H20 H 0  1 N N N -3.753 -24.454 -23.415 -3.753 -24.454 -23.415 H20 VSU 63 
VSU H21 H21 H 0  1 N N N -2.430 -25.662 -23.281 -2.430 -25.662 -23.281 H21 VSU 64 
VSU H22 H22 H 0  1 N N N 0.318  -28.016 -19.184 0.318  -28.015 -19.184 H22 VSU 65 
VSU H23 H23 H 0  1 N N N 1.993  -29.230 -19.730 1.993  -29.230 -19.730 H23 VSU 66 
VSU H24 H24 H 0  1 N N N 3.355  -28.465 -20.616 3.355  -28.465 -20.616 H24 VSU 67 
VSU H25 H25 H 0  1 N N N 3.534  -28.878 -18.877 3.534  -28.878 -18.877 H25 VSU 68 
VSU H26 H26 H 0  1 N N N 4.940  -26.711 -18.410 4.940  -26.711 -18.410 H26 VSU 69 
VSU H27 H27 H 0  1 N N N 4.547  -27.163 -20.104 4.547  -27.163 -20.104 H27 VSU 70 
VSU H28 H28 H 0  1 N N N 6.436  -25.899 -19.927 6.436  -25.899 -19.927 H28 VSU 71 
VSU H29 H29 H 0  1 N N N 5.127  -25.038 -20.806 5.127  -25.038 -20.806 H29 VSU 72 
VSU H30 H30 H 0  1 N N N 5.520  -24.586 -19.112 5.520  -24.586 -19.112 H30 VSU 73 
# 
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 
VSU C10 C12 DOUB N N 1  
VSU C10 C9  SING N N 2  
VSU C7  C6  SING N N 3  
VSU C11 C13 SING N N 4  
VSU C11 C8  DOUB N N 5  
VSU C11 NA1 SING N N 6  
VSU C12 NA1 SING N N 7  
VSU C13 C14 SING N N 8  
VSU C17 C16 SING N N 9  
VSU C17 C19 DOUB N N 10 
VSU O8  V1  SING N N 11 
VSU O8  V3  SING N N 12 
VSU V1  O1  SING N N 13 
VSU V1  O2  SING N N 14 
VSU V1  O7  DOUB N N 15 
VSU V1  O9  SING N N 16 
VSU O1  C1  SING N N 17 
VSU O2  C2  DOUB N N 18 
VSU C1  C2  SING N N 19 
VSU C1  C3  DOUB N N 20 
VSU C2  C4  SING N N 21 
VSU C3  C6  SING N N 22 
VSU C3  NA  SING N N 23 
VSU C4  C5  DOUB N N 24 
VSU C5  NA  SING N N 25 
VSU CN  NA  SING N N 26 
VSU V2  O3  SING N N 27 
VSU V2  O4  SING N N 28 
VSU V2  O5  SING N N 29 
VSU V2  O9  SING N N 30 
VSU V2  O10 SING N N 31 
VSU V2  O11 DOUB N N 32 
VSU O3  C9  DOUB N N 33 
VSU O4  C8  SING N N 34 
VSU C8  C9  SING N N 35 
VSU NA1 CN1 SING N N 36 
VSU V3  O5  SING N N 37 
VSU V3  O6  SING N N 38 
VSU V3  O10 SING N N 39 
VSU V3  O12 DOUB N N 40 
VSU V3  O13 SING N N 41 
VSU O5  C16 DOUB N N 42 
VSU O6  C15 SING N N 43 
VSU C15 C16 SING N N 44 
VSU C15 C18 DOUB N N 45 
VSU C18 NA2 SING N N 46 
VSU C18 C20 SING N N 47 
VSU C19 NA2 SING N N 48 
VSU NA2 CN2 SING N N 49 
VSU C20 C21 SING N N 50 
VSU C10 H1  SING N N 51 
VSU C7  H2  SING N N 52 
VSU C7  H3  SING N N 53 
VSU C7  H4  SING N N 54 
VSU C12 H5  SING N N 55 
VSU C13 H6  SING N N 56 
VSU C13 H7  SING N N 57 
VSU C14 H8  SING N N 58 
VSU C14 H9  SING N N 59 
VSU C14 H10 SING N N 60 
VSU C17 H11 SING N N 61 
VSU C4  H12 SING N N 62 
VSU C5  H13 SING N N 63 
VSU C6  H14 SING N N 64 
VSU C6  H15 SING N N 65 
VSU CN  H16 SING N N 66 
VSU CN  H17 SING N N 67 
VSU CN  H18 SING N N 68 
VSU CN1 H19 SING N N 69 
VSU CN1 H20 SING N N 70 
VSU CN1 H21 SING N N 71 
VSU C19 H22 SING N N 72 
VSU CN2 H23 SING N N 73 
VSU CN2 H24 SING N N 74 
VSU CN2 H25 SING N N 75 
VSU C20 H26 SING N N 76 
VSU C20 H27 SING N N 77 
VSU C21 H28 SING N N 78 
VSU C21 H29 SING N N 79 
VSU C21 H30 SING N N 80 
# 
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 
VSU InChI            InChI                1.06  "InChI=1S/3C8H11NO2.H2O.6O.3V/c3*1-3-6-8(11)7(10)4-5-9(6)2;;;;;;;;;;/h3*4-5,11H,3H2,1-2H3;1H2;;;;;;;;;/q;;;;;;;;;;2*+5;+6/p-3" 
VSU InChIKey         InChI                1.06  LBUGGDQMXYMIIZ-UHFFFAOYSA-K                                                                                                    
VSU SMILES_CANONICAL CACTVS               3.385 "O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C"         
VSU SMILES           CACTVS               3.385 "O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C"         
VSU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C2C(=[O-][V+5]3(=O)(O2)O[V+5]45(=O)([O-]C6=C([N+](C=CC6=O4[V+5]7(=O)(O3)(O5)[O-]=C8C=CN(C(=C8O7)CC)C)C)CC)[O])C=CN1C"    
VSU SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1=C2C(=[O-][V+5]3(=O)(O2)O[V+5]45(=O)([O-]C6=C([N+](C=CC6=O4[V+5]7(=O)(O3)(O5)[O-]=C8C=CN(C(=C8O7)CC)C)C)CC)[O])C=CN1C"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VSU "Create component"     2023-03-31 PDBE 
VSU "Modify aromatic_flag" 2023-05-02 PDBE 
VSU "Modify aromatic_flag" 2023-05-03 PDBE 
VSU "Modify coordinates"   2023-05-18 PDBE 
VSU "Modify coordinates"   2023-05-23 PDBE 
VSU "Initial release"      2023-06-07 RCSB 
# 
