data_VOT
# 
_chem_comp.id                                    VOT 
_chem_comp.name                                  "(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-22 
_chem_comp.pdbx_modified_date                    2023-12-22 
_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                        596.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VOT 
_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        8OHZ 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
VOT C10 C1  C 0 1 Y N N N N N 57.056 -133.901 34.889 -4.108  1.418  1.032  C10 VOT 1  
VOT C13 C2  C 0 1 Y N N N N N 55.048 -134.902 33.309 -5.011  -1.155 1.514  C13 VOT 2  
VOT C17 C3  C 0 1 Y N N N N N 51.064 -132.613 34.744 -10.216 0.995  -0.778 C17 VOT 3  
VOT C20 C4  C 0 1 N N N N N N 47.804 -131.343 33.655 -13.376 -1.020 -1.222 C20 VOT 4  
VOT C21 C5  C 0 1 N N N N N N 47.192 -131.627 35.024 -14.290 -0.766 -0.022 C21 VOT 5  
VOT C22 C6  C 0 1 Y N N N N N 49.688 -132.122 32.401 -11.114 -1.584 -0.314 C22 VOT 6  
VOT C24 C7  C 0 1 Y N N N N N 56.366 -135.210 33.032 -3.713  -0.808 1.829  C24 VOT 7  
VOT C26 C8  C 0 1 N N S N N N 61.610 -135.011 35.826 1.225   0.577  -0.362 C26 VOT 8  
VOT C36 C9  C 0 1 N N N N N N 63.115 -137.092 43.466 8.697   1.924  0.749  C36 VOT 9  
VOT C34 C10 C 0 1 N N S N N N 63.296 -136.221 42.257 7.294   2.191  0.201  C34 VOT 10 
VOT C35 C11 C 0 1 N N N N N N 63.514 -134.816 42.750 6.756   3.503  0.777  C35 VOT 11 
VOT N33 N1  N 0 1 N N N N N N 62.125 -136.197 41.403 6.412   1.064  0.609  N33 VOT 12 
VOT C31 C12 C 0 1 N N N N N N 62.281 -136.476 40.075 5.761   0.473  -0.449 C31 VOT 13 
VOT O32 O1  O 0 1 N N N N N N 63.406 -136.709 39.665 5.931   0.867  -1.583 O32 VOT 14 
VOT C37 C13 C 0 1 N N N N N N 62.694 -138.428 43.065 9.438   0.968  -0.188 C37 VOT 15 
VOT C38 C14 C 0 1 N N N N N N 61.358 -138.583 43.122 8.998   -0.447 0.089  C38 VOT 16 
VOT O39 O2  O 0 1 N N N N N N 60.730 -138.345 44.131 8.248   -0.693 1.009  O39 VOT 17 
VOT N40 N2  N 0 1 N N N N N N 60.750 -139.108 42.018 9.462   -1.448 -0.718 N40 VOT 18 
VOT C41 C15 C 0 1 N N N N N N 59.313 -139.307 41.960 8.982   -2.807 -0.379 C41 VOT 19 
VOT C42 C16 C 0 1 N N N N N N 58.850 -139.057 40.571 7.604   -3.011 -1.013 C42 VOT 20 
VOT C43 C17 C 0 1 N N S N N N 59.244 -137.715 40.144 6.522   -2.517 -0.051 C43 VOT 21 
VOT O44 O3  O 0 1 N N N N N N 58.195 -137.233 39.399 6.060   -3.609 0.747  O44 VOT 22 
VOT C45 C18 C 0 1 N N N N N N 60.454 -137.789 39.276 5.353   -1.940 -0.852 C45 VOT 23 
VOT C30 C19 C 0 1 N N S N N N 61.164 -136.459 39.255 4.834   -0.679 -0.159 C30 VOT 24 
VOT N29 N3  N 0 1 N N N N N N 61.565 -136.113 37.897 3.493   -0.363 -0.659 N29 VOT 25 
VOT C27 C20 C 0 1 N N N N N N 60.988 -135.178 37.173 2.640   0.349  0.103  C27 VOT 26 
VOT O28 O4  O 0 1 N N N N N N 60.002 -134.569 37.508 3.010   0.805  1.164  O28 VOT 27 
VOT C46 C21 C 0 1 N N R N N N 62.582 -133.894 35.847 1.187   1.779  -1.308 C46 VOT 28 
VOT C48 C22 C 0 1 N N N N N N 63.712 -134.229 36.775 1.957   1.447  -2.587 C48 VOT 29 
VOT O47 O5  O 0 1 N N N N N N 63.119 -133.839 34.567 -0.170  2.085  -1.635 O47 VOT 30 
VOT N25 N4  N 0 1 N N N N N N 60.648 -134.791 34.764 0.366   0.839  0.795  N25 VOT 31 
VOT C1  C23 C 0 1 N N N N N N 59.422 -135.268 34.756 -0.955  0.579  0.727  C1  VOT 32 
VOT O2  O6  O 0 1 N N N N N N 58.883 -135.893 35.638 -1.433  0.129  -0.293 O2  VOT 33 
VOT C3  C24 C 0 1 N N N N N N 58.666 -134.998 33.526 -1.838  0.848  1.918  C3  VOT 34 
VOT C9  C25 C 0 1 Y N N N N N 57.370 -134.711 33.827 -3.260  0.476  1.584  C9  VOT 35 
VOT C11 C26 C 0 1 Y N N N N N 55.738 -133.593 35.170 -5.411  1.080  0.724  C11 VOT 36 
VOT C12 C27 C 0 1 Y N N N N N 54.732 -134.108 34.390 -5.868  -0.210 0.965  C12 VOT 37 
VOT N14 N5  N 0 1 N N N N N N 53.474 -133.789 34.613 -7.182  -0.558 0.645  N14 VOT 38 
VOT N15 N6  N 0 1 N N N N N N 52.879 -133.354 33.486 -8.045  0.397  0.091  N15 VOT 39 
VOT C16 C28 C 0 1 Y N N N N N 51.656 -132.891 33.532 -9.359  0.049  -0.229 C16 VOT 40 
VOT C23 C29 C 0 1 Y N N N N N 50.976 -132.638 32.360 -9.813  -1.243 0.003  C23 VOT 41 
VOT C19 C30 C 0 1 Y N N N N N 49.086 -131.848 33.612 -11.962 -0.641 -0.866 C19 VOT 42 
VOT C18 C31 C 0 1 Y N N N N N 49.775 -132.099 34.784 -11.515 0.647  -1.092 C18 VOT 43 
VOT H1  H1  H 0 1 N N N N N N 57.844 -133.501 35.510 -3.753  2.421  0.845  H1  VOT 44 
VOT H2  H2  H 0 1 N N N N N N 54.262 -135.285 32.675 -5.361  -2.161 1.695  H2  VOT 45 
VOT H3  H3  H 0 1 N N N N N N 51.602 -132.795 35.663 -9.868  2.002  -0.955 H3  VOT 46 
VOT H4  H4  H 0 1 N N N N N N 47.832 -130.257 33.484 -13.413 -2.076 -1.490 H4  VOT 47 
VOT H5  H5  H 0 1 N N N N N N 47.195 -131.822 32.874 -13.711 -0.419 -2.068 H5  VOT 48 
VOT H6  H6  H 0 1 N N N N N N 46.169 -131.224 35.060 -13.955 -1.367 0.824  H6  VOT 49 
VOT H7  H7  H 0 1 N N N N N N 47.165 -132.713 35.195 -14.253 0.290  0.246  H7  VOT 50 
VOT H8  H8  H 0 1 N N N N N N 47.802 -131.148 35.804 -15.313 -1.040 -0.279 H8  VOT 51 
VOT H9  H9  H 0 1 N N N N N N 49.155 -131.934 31.481 -11.466 -2.589 -0.139 H9  VOT 52 
VOT H10 H10 H 0 1 N N N N N N 56.607 -135.843 32.191 -3.046  -1.542 2.256  H10 VOT 53 
VOT H11 H11 H 0 1 N N N N N N 62.165 -135.934 35.600 0.867   -0.309 -0.887 H11 VOT 54 
VOT H12 H12 H 0 1 N N N N N N 64.068 -137.160 44.011 9.246   2.864  0.817  H12 VOT 55 
VOT H13 H13 H 0 1 N N N N N N 62.349 -136.651 44.120 8.621   1.476  1.740  H13 VOT 56 
VOT H14 H14 H 0 1 N N N N N N 64.177 -136.554 41.689 7.331   2.255  -0.887 H14 VOT 57 
VOT H15 H15 H 0 1 N N N N N N 64.397 -134.790 43.405 7.417   4.322  0.493  H15 VOT 58 
VOT H16 H16 H 0 1 N N N N N N 63.674 -134.147 41.892 5.757   3.689  0.384  H16 VOT 59 
VOT H17 H17 H 0 1 N N N N N N 62.630 -134.484 43.314 6.711   3.431  1.863  H17 VOT 60 
VOT H18 H18 H 0 1 N N N N N N 61.223 -135.981 41.778 6.306   0.775  1.529  H18 VOT 61 
VOT H19 H19 H 0 1 N N N N N N 63.164 -139.163 43.735 9.209   1.224  -1.222 H19 VOT 62 
VOT H20 H20 H 0 1 N N N N N N 63.027 -138.608 42.032 10.511  1.054  -0.021 H20 VOT 63 
VOT H21 H21 H 0 1 N N N N N N 61.309 -139.362 41.229 10.063  -1.280 -1.461 H21 VOT 64 
VOT H22 H22 H 0 1 N N N N N N 58.815 -138.607 42.647 9.678   -3.549 -0.770 H22 VOT 65 
VOT H23 H23 H 0 1 N N N N N N 59.071 -140.340 42.250 8.908   -2.909 0.704  H23 VOT 66 
VOT H24 H24 H 0 1 N N N N N N 57.754 -139.144 40.531 7.547   -2.449 -1.945 H24 VOT 67 
VOT H25 H25 H 0 1 N N N N N N 59.302 -139.800 39.898 7.452   -4.071 -1.218 H25 VOT 68 
VOT H26 H26 H 0 1 N N N N N N 59.448 -137.080 41.019 6.936   -1.744 0.596  H26 VOT 69 
VOT H27 H27 H 0 1 N N N N N N 57.417 -137.181 39.942 6.750   -4.024 1.283  H27 VOT 70 
VOT H28 H28 H 0 1 N N N N N N 60.151 -138.055 38.253 5.690   -1.689 -1.858 H28 VOT 71 
VOT H29 H29 H 0 1 N N N N N N 61.136 -138.558 39.668 4.553   -2.678 -0.910 H29 VOT 72 
VOT H30 H30 H 0 1 N N N N N N 60.458 -135.696 39.614 4.789   -0.848 0.917  H30 VOT 73 
VOT H31 H31 H 0 1 N N N N N N 62.326 -136.618 37.490 3.220   -0.667 -1.539 H31 VOT 74 
VOT H32 H32 H 0 1 N N N N N N 62.098 -132.952 36.143 1.646   2.639  -0.820 H32 VOT 75 
VOT H33 H33 H 0 1 N N N N N N 63.335 -134.284 37.807 1.576   0.517  -3.009 H33 VOT 76 
VOT H34 H34 H 0 1 N N N N N N 64.145 -135.199 36.490 1.828   2.254  -3.309 H34 VOT 77 
VOT H35 H35 H 0 1 N N N N N N 64.485 -133.449 36.708 3.016   1.333  -2.354 H35 VOT 78 
VOT H36 H36 H 0 1 N N N N N N 63.755 -133.135 34.520 -0.719  2.306  -0.869 H36 VOT 79 
VOT H37 H37 H 0 1 N N N N N N 60.937 -134.238 33.983 0.748   1.198  1.611  H37 VOT 80 
VOT H38 H38 H 0 1 N N N N N N 58.701 -135.884 32.876 -1.497  0.254  2.766  H38 VOT 81 
VOT H39 H39 H 0 1 N N N N N N 59.116 -134.142 33.003 -1.791  1.907  2.174  H39 VOT 82 
VOT H40 H40 H 0 1 N N N N N N 55.500 -132.948 36.003 -6.075  1.818  0.297  H40 VOT 83 
VOT H41 H41 H 0 1 N N N N N N 53.437 -133.065 35.302 -7.498  -1.460 0.807  H41 VOT 84 
VOT H42 H42 H 0 1 N N N N N N 52.873 -134.123 32.847 -7.729  1.300  -0.071 H42 VOT 85 
VOT H43 H43 H 0 1 N N N N N N 51.446 -132.841 31.409 -9.150  -1.980 0.430  H43 VOT 86 
VOT H44 H44 H 0 1 N N N N N N 49.308 -131.894 35.736 -12.183 1.383  -1.515 H44 VOT 87 
# 
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 
VOT C23 C22 DOUB Y N 1  
VOT C23 C16 SING Y N 2  
VOT C22 C19 SING Y N 3  
VOT C24 C13 DOUB Y N 4  
VOT C24 C9  SING Y N 5  
VOT C13 C12 SING Y N 6  
VOT N15 C16 SING N N 7  
VOT N15 N14 SING N N 8  
VOT C3  C9  SING N N 9  
VOT C3  C1  SING N N 10 
VOT C16 C17 DOUB Y N 11 
VOT C19 C20 SING N N 12 
VOT C19 C18 DOUB Y N 13 
VOT C20 C21 SING N N 14 
VOT C9  C10 DOUB Y N 15 
VOT C12 N14 SING N N 16 
VOT C12 C11 DOUB Y N 17 
VOT O47 C46 SING N N 18 
VOT C17 C18 SING Y N 19 
VOT C1  N25 SING N N 20 
VOT C1  O2  DOUB N N 21 
VOT N25 C26 SING N N 22 
VOT C10 C11 SING Y N 23 
VOT C26 C46 SING N N 24 
VOT C26 C27 SING N N 25 
VOT C46 C48 SING N N 26 
VOT C27 O28 DOUB N N 27 
VOT C27 N29 SING N N 28 
VOT N29 C30 SING N N 29 
VOT C30 C45 SING N N 30 
VOT C30 C31 SING N N 31 
VOT C45 C43 SING N N 32 
VOT O44 C43 SING N N 33 
VOT O32 C31 DOUB N N 34 
VOT C31 N33 SING N N 35 
VOT C43 C42 SING N N 36 
VOT C42 C41 SING N N 37 
VOT N33 C34 SING N N 38 
VOT C41 N40 SING N N 39 
VOT N40 C38 SING N N 40 
VOT C34 C35 SING N N 41 
VOT C34 C36 SING N N 42 
VOT C37 C38 SING N N 43 
VOT C37 C36 SING N N 44 
VOT C38 O39 DOUB N N 45 
VOT C10 H1  SING N N 46 
VOT C13 H2  SING N N 47 
VOT C17 H3  SING N N 48 
VOT C20 H4  SING N N 49 
VOT C20 H5  SING N N 50 
VOT C21 H6  SING N N 51 
VOT C21 H7  SING N N 52 
VOT C21 H8  SING N N 53 
VOT C22 H9  SING N N 54 
VOT C24 H10 SING N N 55 
VOT C26 H11 SING N N 56 
VOT C36 H12 SING N N 57 
VOT C36 H13 SING N N 58 
VOT C34 H14 SING N N 59 
VOT C35 H15 SING N N 60 
VOT C35 H16 SING N N 61 
VOT C35 H17 SING N N 62 
VOT N33 H18 SING N N 63 
VOT C37 H19 SING N N 64 
VOT C37 H20 SING N N 65 
VOT N40 H21 SING N N 66 
VOT C41 H22 SING N N 67 
VOT C41 H23 SING N N 68 
VOT C42 H24 SING N N 69 
VOT C42 H25 SING N N 70 
VOT C43 H26 SING N N 71 
VOT O44 H27 SING N N 72 
VOT C45 H28 SING N N 73 
VOT C45 H29 SING N N 74 
VOT C30 H30 SING N N 75 
VOT N29 H31 SING N N 76 
VOT C46 H32 SING N N 77 
VOT C48 H33 SING N N 78 
VOT C48 H34 SING N N 79 
VOT C48 H35 SING N N 80 
VOT O47 H36 SING N N 81 
VOT N25 H37 SING N N 82 
VOT C3  H38 SING N N 83 
VOT C3  H39 SING N N 84 
VOT C11 H40 SING N N 85 
VOT N14 H41 SING N N 86 
VOT N15 H42 SING N N 87 
VOT C23 H43 SING N N 88 
VOT C18 H44 SING N N 89 
# 
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 
VOT InChI            InChI                1.06  "InChI=1S/C31H44N6O6/c1-4-21-6-10-23(11-7-21)36-37-24-12-8-22(9-13-24)17-28(41)35-29(20(3)38)31(43)34-26-18-25(39)15-16-32-27(40)14-5-19(2)33-30(26)42/h6-13,19-20,25-26,29,36-39H,4-5,14-18H2,1-3H3,(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t19-,20+,25-,26-,29-/m0/s1" 
VOT InChIKey         InChI                1.06  RFGUMPPDEDFOAF-HXNWBPOKSA-N                                                                                                                                                                                                                                           
VOT SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(NNc2ccc(CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@@H](O)CCNC(=O)CC[C@H](C)NC3=O)cc2)cc1"                                                                                                                                                                      
VOT SMILES           CACTVS               3.385 "CCc1ccc(NNc2ccc(CC(=O)N[CH]([CH](C)O)C(=O)N[CH]3C[CH](O)CCNC(=O)CC[CH](C)NC3=O)cc2)cc1"                                                                                                                                                                              
VOT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3C[C@H](CCNC(=O)CC[C@@H](NC3=O)C)O"                                                                                                                                                                      
VOT SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)NNc2ccc(cc2)CC(=O)NC(C(C)O)C(=O)NC3CC(CCNC(=O)CCC(NC3=O)C)O"                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           VOT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VOT "Create component" 2023-03-22 PDBE 
VOT "Initial release"  2023-12-27 RCSB 
# 
