data_DVI
# 
_chem_comp.id                                    DVI 
_chem_comp.name                                  "methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H32 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-18 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        592.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DVI 
_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        8PT9 
_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 
DVI C16 C1  C 0 1 N N N N N N -3.592 -65.026 -5.302 5.610   -1.041 -0.221 C16 DVI 1  
DVI C7  C2  C 0 1 N N N N N N -3.181 -61.631 -8.125 9.368   1.080  -0.165 C7  DVI 2  
DVI C14 C3  C 0 1 N N N N N N -1.814 -63.456 -7.221 8.142   3.223  -0.385 C14 DVI 3  
DVI C15 C4  C 0 1 N N N N N N 0.177  -64.589 -8.100 9.115   5.380  -0.665 C15 DVI 4  
DVI C17 C5  C 0 1 Y N N N N N -2.355 -65.509 -3.391 4.163   -2.928 -0.139 C17 DVI 5  
DVI C18 C6  C 0 1 Y N N N N N -3.105 -66.616 -3.137 4.116   -4.281 -0.450 C18 DVI 6  
DVI C19 C7  C 0 1 Y N N N N N -2.747 -67.491 -2.140 2.906   -4.889 -0.730 C19 DVI 7  
DVI C20 C8  C 0 1 Y N N N N N -1.635 -67.264 -1.377 1.737   -4.157 -0.701 C20 DVI 8  
DVI C21 C9  C 0 1 Y N N N N N -0.883 -66.153 -1.623 1.774   -2.796 -0.389 C21 DVI 9  
DVI C22 C10 C 0 1 Y N N N N N -1.244 -65.275 -2.624 2.994   -2.183 -0.107 C22 DVI 10 
DVI C23 C11 C 0 1 N N N N N N 0.317  -65.904 -0.785 0.523   -2.009 -0.358 C23 DVI 11 
DVI C26 C12 C 0 1 Y N N N N N 1.489  -64.347 0.481  -1.826  -1.840 -0.699 C26 DVI 12 
DVI C27 C13 C 0 1 Y N N N N N 2.177  -63.280 0.038  -1.783  -0.546 -1.201 C27 DVI 13 
DVI C28 C14 C 0 1 Y N N N N N 3.252  -62.817 0.724  -2.940  0.206  -1.273 C28 DVI 14 
DVI C29 C15 C 0 1 Y N N N N N 3.676  -63.405 1.882  -4.145  -0.333 -0.843 C29 DVI 15 
DVI C2  C16 C 0 1 N N S N N N -4.634 -64.027 -5.620 6.878   -0.343 0.200  C2  DVI 16 
DVI C30 C17 C 0 1 Y N N N N N 2.963  -64.473 2.336  -4.188  -1.627 -0.340 C30 DVI 17 
DVI C31 C18 C 0 1 Y N N N N N 1.877  -64.951 1.640  -3.033  -2.378 -0.269 C31 DVI 18 
DVI C33 C19 C 0 1 Y N N N N N 5.764  -62.362 2.187  -6.373  0.159  -0.061 C33 DVI 19 
DVI C35 C20 C 0 1 Y N N N N N 7.468  -60.856 2.504  -7.200  -1.033 1.731  C35 DVI 20 
DVI C36 C21 C 0 1 Y N N N N N 7.944  -61.085 1.238  -8.410  -0.375 1.602  C36 DVI 21 
DVI C37 C22 C 0 1 Y N N N N N 7.273  -62.005 0.480  -8.546  0.577  0.589  C37 DVI 22 
DVI C39 C23 C 0 1 N N N N N N 3.875  -61.647 0.077  -2.893  1.610  -1.817 C39 DVI 23 
DVI C1  C24 C 0 1 N N N N N N -5.547 -64.502 -6.683 6.954   -0.294 1.710  C1  DVI 24 
DVI C40 C25 C 0 1 Y N N N N N 7.633  -62.348 -0.900 -9.821  1.314  0.414  C40 DVI 25 
DVI C41 C26 C 0 1 Y N N N N N 8.734  -61.831 -1.508 -9.958  2.268  -0.599 C41 DVI 26 
DVI C42 C27 C 0 1 Y N N N N N 8.968  -62.206 -2.806 -11.168 2.927  -0.721 C42 DVI 27 
DVI C43 C28 C 0 1 Y N N N N N 8.096  -63.056 -3.448 -12.195 2.624  0.154  C43 DVI 28 
DVI C45 C29 C 0 1 Y N N N N N 6.790  -63.182 -1.586 -10.905 1.062  1.253  C45 DVI 29 
DVI C6  C30 C 0 1 N N N N N N -5.325 -64.073 -8.092 8.042   0.542  2.347  C6  DVI 30 
DVI C5  C31 C 0 1 N N N N N N -3.834 -64.023 -8.305 7.998   1.946  1.735  C5  DVI 31 
DVI C4  C32 C 0 1 N N S N N N -3.201 -62.973 -7.436 8.095   1.840  0.212  C4  DVI 32 
DVI C3  C33 C 0 1 N N N N N N -3.872 -62.841 -6.102 6.879   1.092  -0.338 C3  DVI 33 
DVI N2  N1  N 0 1 N N N N N N -2.716 -64.670 -4.370 5.389   -2.318 0.149  N2  DVI 34 
DVI N25 N2  N 0 1 N N N N N N 0.442  -64.733 -0.229 -0.655  -2.604 -0.631 N25 DVI 35 
DVI N32 N3  N 0 1 N N N N N N 4.707  -63.017 2.635  -5.318  0.429  -0.915 N32 DVI 36 
DVI N34 N4  N 0 1 Y N N N N N 6.405  -61.495 2.950  -6.215  -0.746 0.894  N34 DVI 37 
DVI N38 N5  N 0 1 Y N N N N N 6.221  -62.631 0.987  -7.513  0.814  -0.216 N38 DVI 38 
DVI N44 N6  N 0 1 Y N N N N N 7.030  -63.527 -2.831 -12.037 1.719  1.101  N44 DVI 39 
DVI O2  O1  O 0 1 N N N N N N -3.597 -66.083 -5.884 4.786   -0.451 -0.888 O2  DVI 40 
DVI O1  O2  O 0 1 N N N N N N -1.318 -63.477 -6.119 7.287   3.574  -1.163 O1  DVI 41 
DVI O   O3  O 0 1 N N N N N N -1.041 -63.916 -8.343 9.133   4.064  -0.052 O   DVI 42 
DVI O4  O4  O 0 1 N N N N N N -6.460 -65.241 -6.420 6.166   -0.907 2.390  O4  DVI 43 
DVI O24 O5  O 0 1 N N N N N N 1.124  -66.775 -0.618 0.557   -0.824 -0.086 O24 DVI 44 
DVI H1  H1  H 0 1 N N N N N N -2.713 -60.886 -7.465 9.336   0.080  0.268  H1  DVI 45 
DVI H2  H2  H 0 1 N N N N N N -2.605 -61.707 -9.059 9.438   1.003  -1.250 H2  DVI 46 
DVI H3  H3  H 0 1 N N N N N N -4.211 -61.321 -8.354 10.237  1.614  0.218  H3  DVI 47 
DVI H4  H4  H 0 1 N N N N N N 0.638  -64.871 -9.058 9.969   5.958  -0.311 H4  DVI 48 
DVI H5  H5  H 0 1 N N N N N N 0.858  -63.926 -7.546 9.170   5.277  -1.749 H5  DVI 49 
DVI H6  H6  H 0 1 N N N N N N -0.017 -65.494 -7.506 8.192   5.894  -0.395 H6  DVI 50 
DVI H7  H7  H 0 1 N N N N N N -3.990 -66.809 -3.725 5.028   -4.859 -0.475 H7  DVI 51 
DVI H8  H8  H 0 1 N N N N N N -3.350 -68.368 -1.957 2.876   -5.941 -0.972 H8  DVI 52 
DVI H9  H9  H 0 1 N N N N N N -1.357 -67.953 -0.593 0.795   -4.635 -0.920 H9  DVI 53 
DVI H10 H10 H 0 1 N N N N N N -0.645 -64.395 -2.805 3.028   -1.131 0.135  H10 DVI 54 
DVI H11 H11 H 0 1 N N N N N N 1.871  -62.787 -0.873 -0.846  -0.127 -1.535 H11 DVI 55 
DVI H12 H12 H 0 1 N N N N N N -5.204 -63.769 -4.715 7.740   -0.882 -0.193 H12 DVI 56 
DVI H13 H13 H 0 1 N N N N N N 3.255  -64.953 3.258  -5.126  -2.046 -0.006 H13 DVI 57 
DVI H14 H14 H 0 1 N N N N N N 1.331  -65.805 2.012  -3.066  -3.385 0.122  H14 DVI 58 
DVI H15 H15 H 0 1 N N N N N N 7.970  -60.144 3.142  -7.060  -1.772 2.506  H15 DVI 59 
DVI H16 H16 H 0 1 N N N N N N 8.809  -60.563 0.857  -9.230  -0.591 2.272  H16 DVI 60 
DVI H17 H17 H 0 1 N N N N N N 3.412  -60.726 0.460  -3.057  1.587  -2.895 H17 DVI 61 
DVI H18 H18 H 0 1 N N N N N N 4.952  -61.636 0.299  -3.670  2.209  -1.344 H18 DVI 62 
DVI H19 H19 H 0 1 N N N N N N 3.725  -61.707 -1.011 -1.917  2.049  -1.608 H19 DVI 63 
DVI H20 H20 H 0 1 N N N N N N 9.397  -61.153 -0.990 -9.139  2.485  -1.269 H20 DVI 64 
DVI H21 H21 H 0 1 N N N N N N 9.838  -61.834 -3.326 -11.310 3.670  -1.492 H21 DVI 65 
DVI H22 H22 H 0 1 N N N N N N 8.288  -63.341 -4.472 -13.140 3.140  0.065  H22 DVI 66 
DVI H23 H23 H 0 1 N N N N N N 5.909  -63.564 -1.093 -10.815 0.325  2.037  H23 DVI 67 
DVI H24 H24 H 0 1 N N N N N N -5.764 -63.078 -8.258 7.873   0.606  3.422  H24 DVI 68 
DVI H25 H25 H 0 1 N N N N N N -5.782 -64.796 -8.784 9.013   0.086  2.155  H25 DVI 69 
DVI H26 H26 H 0 1 N N N N N N -3.402 -65.004 -8.057 7.061   2.432  2.007  H26 DVI 70 
DVI H27 H27 H 0 1 N N N N N N -3.629 -63.788 -9.360 8.836   2.533  2.112  H27 DVI 71 
DVI H28 H28 H 0 1 N N N N N N -3.094 -62.619 -5.357 6.923   1.076  -1.427 H28 DVI 72 
DVI H29 H29 H 0 1 N Y N N N N -4.573 -61.996 -6.163 5.967   1.596  -0.019 H29 DVI 73 
DVI H30 H30 H 0 1 N N N N N N -2.316 -63.754 -4.400 6.080   -2.814 0.615  H30 DVI 74 
DVI H31 H31 H 0 1 N N N N N N -0.306 -64.080 -0.347 -0.691  -3.562 -0.781 H31 DVI 75 
DVI H32 H32 H 0 1 N N N N N N 4.678  -63.238 3.610  -5.390  1.147  -1.564 H32 DVI 76 
# 
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 
DVI O   C15 SING N N 1  
DVI O   C14 SING N N 2  
DVI C5  C6  SING N N 3  
DVI C5  C4  SING N N 4  
DVI C7  C4  SING N N 5  
DVI C6  C1  SING N N 6  
DVI C4  C14 SING N N 7  
DVI C4  C3  SING N N 8  
DVI C14 O1  DOUB N N 9  
DVI C1  O4  DOUB N N 10 
DVI C1  C2  SING N N 11 
DVI C3  C2  SING N N 12 
DVI O2  C16 DOUB N N 13 
DVI C2  C16 SING N N 14 
DVI C16 N2  SING N N 15 
DVI N2  C17 SING N N 16 
DVI C43 N44 DOUB Y N 17 
DVI C43 C42 SING Y N 18 
DVI C17 C18 DOUB Y N 19 
DVI C17 C22 SING Y N 20 
DVI C18 C19 SING Y N 21 
DVI N44 C45 SING Y N 22 
DVI C42 C41 DOUB Y N 23 
DVI C22 C21 DOUB Y N 24 
DVI C19 C20 DOUB Y N 25 
DVI C21 C20 SING Y N 26 
DVI C21 C23 SING N N 27 
DVI C45 C40 DOUB Y N 28 
DVI C41 C40 SING Y N 29 
DVI C40 C37 SING N N 30 
DVI C23 O24 DOUB N N 31 
DVI C23 N25 SING N N 32 
DVI N25 C26 SING N N 33 
DVI C27 C26 DOUB Y N 34 
DVI C27 C28 SING Y N 35 
DVI C39 C28 SING N N 36 
DVI C37 N38 DOUB Y N 37 
DVI C37 C36 SING Y N 38 
DVI C26 C31 SING Y N 39 
DVI C28 C29 DOUB Y N 40 
DVI N38 C33 SING Y N 41 
DVI C36 C35 DOUB Y N 42 
DVI C31 C30 DOUB Y N 43 
DVI C29 C30 SING Y N 44 
DVI C29 N32 SING N N 45 
DVI C33 N32 SING N N 46 
DVI C33 N34 DOUB Y N 47 
DVI C35 N34 SING Y N 48 
DVI C7  H1  SING N N 49 
DVI C7  H2  SING N N 50 
DVI C7  H3  SING N N 51 
DVI C15 H4  SING N N 52 
DVI C15 H5  SING N N 53 
DVI C15 H6  SING N N 54 
DVI C18 H7  SING N N 55 
DVI C19 H8  SING N N 56 
DVI C20 H9  SING N N 57 
DVI C22 H10 SING N N 58 
DVI C27 H11 SING N N 59 
DVI C2  H12 SING N N 60 
DVI C30 H13 SING N N 61 
DVI C31 H14 SING N N 62 
DVI C35 H15 SING N N 63 
DVI C36 H16 SING N N 64 
DVI C39 H17 SING N N 65 
DVI C39 H18 SING N N 66 
DVI C39 H19 SING N N 67 
DVI C41 H20 SING N N 68 
DVI C42 H21 SING N N 69 
DVI C43 H22 SING N N 70 
DVI C45 H23 SING N N 71 
DVI C6  H24 SING N N 72 
DVI C6  H25 SING N N 73 
DVI C5  H26 SING N N 74 
DVI C5  H27 SING N N 75 
DVI C3  H28 SING N N 76 
DVI C3  H29 SING N N 77 
DVI N2  H30 SING N N 78 
DVI N25 H31 SING N N 79 
DVI N32 H32 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 
DVI InChI            InChI                1.06  "InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33-/m0/s1" 
DVI InChIKey         InChI                1.06  LOKFZRXMKAWKTK-JQJBXXCASA-N                                                                                                                                                                                                                           
DVI SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3"                                                                                                                                                              
DVI SMILES           CACTVS               3.385 "COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3"                                                                                                                                                                 
DVI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)[C@H]5C[C@@](CCC5=O)(C)C(=O)OC"                                                                                                                                                                  
DVI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           DVI 
_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        "methyl (1~{S},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DVI "Create component"         2023-07-18 PDBE 
DVI "Modify leaving atom flag" 2023-08-07 PDBE 
DVI "Initial release"          2024-07-24 RCSB 
# 
