data_6NV
# 
_chem_comp.id                                    6NV 
_chem_comp.name                                  "~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H43 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        613.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6NV 
_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        5L55 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
6NV N1  N1  N 0 1 N N N N N N 10.361 -137.242 17.453 0.589   0.098  1.016  N1  6NV 1  
6NV C4  C1  C 0 1 Y N N N N N 13.186 -138.144 17.113 0.401   2.651  -0.421 C4  6NV 2  
6NV C5  C2  C 0 1 Y N N N N N 14.321 -137.604 16.510 0.212   2.914  -1.765 C5  6NV 3  
6NV C6  C3  C 0 1 Y N N N N N 15.389 -137.192 17.298 -0.975  3.468  -2.202 C6  6NV 4  
6NV C7  C4  C 0 1 Y N N N N N 15.323 -137.309 18.685 -1.979  3.762  -1.290 C7  6NV 5  
6NV C10 C5  C 0 1 Y N N N N N 14.184 -137.854 19.283 -1.787  3.498  0.058  C10 6NV 6  
6NV C15 C6  C 0 1 N N S N N N 10.558 -136.814 12.566 5.307   -0.400 -0.022 C15 6NV 7  
6NV C17 C7  C 0 1 Y N N N N N 9.648  -134.500 12.708 5.529   -1.448 -2.259 C17 6NV 8  
6NV C20 C8  C 0 1 Y N N N N N 7.825  -132.585 13.682 4.338   -3.187 -4.048 C20 6NV 9  
6NV C21 C9  C 0 1 Y N N N N N 7.722  -133.918 14.068 4.040   -1.838 -4.093 C21 6NV 10 
6NV C22 C10 C 0 1 Y N N N N N 8.620  -134.873 13.587 4.631   -0.969 -3.195 C22 6NV 11 
6NV C26 C11 C 0 1 N N N N N N 9.681  -139.611 11.932 6.985   -1.470 2.214  C26 6NV 12 
6NV C29 C12 C 0 1 N N N N N N 10.888 -139.249 24.129 -6.478  -3.040 2.308  C29 6NV 13 
6NV C30 C13 C 0 1 N N N N N N 11.268 -137.766 23.973 -6.483  -2.021 1.198  C30 6NV 14 
6NV C31 C14 C 0 1 N N N N N N 11.938 -137.102 24.921 -7.527  -1.776 0.358  C31 6NV 15 
6NV C32 C15 C 0 1 N N N N N N 12.418 -137.472 26.120 -8.871  -2.365 0.260  C32 6NV 16 
6NV C33 C16 C 0 1 N N N N N N 13.093 -136.560 26.928 -9.731  -1.951 -0.663 C33 6NV 17 
6NV C34 C17 C 0 1 N N N N N N 13.264 -135.263 26.469 -9.335  -0.862 -1.628 C34 6NV 18 
6NV C35 C18 C 0 1 N N N N N N 12.751 -134.938 25.222 -7.955  -0.256 -1.528 C35 6NV 19 
6NV C36 C19 C 0 1 N N N N N N 12.116 -135.851 24.483 -7.107  -0.706 -0.573 C36 6NV 20 
6NV C37 C20 C 0 1 N N N N N N 11.529 -135.693 23.272 -5.735  -0.345 -0.212 C37 6NV 21 
6NV C38 C21 C 0 1 N N N N N N 11.032 -136.955 22.926 -5.372  -1.138 0.858  C38 6NV 22 
6NV C39 C22 C 0 1 N N N N N N 10.358 -137.227 21.777 -4.067  -1.105 1.541  C39 6NV 23 
6NV O40 O1  O 0 1 N N N N N N 9.914  -138.353 21.555 -3.883  -1.782 2.534  O40 6NV 24 
6NV N41 N2  N 0 1 N N N N N N 10.249 -136.189 20.898 -3.077  -0.323 1.066  N41 6NV 25 
6NV C42 C23 C 0 1 N N R N N N 9.563  -136.159 19.571 -1.747  -0.372 1.679  C42 6NV 26 
6NV C43 C24 C 0 1 N N N N N N 8.297  -137.059 19.484 -1.709  0.566  2.888  C43 6NV 27 
6NV C44 C25 C 0 1 N N N N N N 10.543 -136.271 18.373 -0.714  0.063  0.673  C44 6NV 28 
6NV O45 O2  O 0 1 N N N N N N 11.400 -135.400 18.246 -1.054  0.382  -0.447 O45 6NV 29 
6NV C2  C26 C 0 1 N N S N N N 11.253 -137.323 16.281 1.593   0.526  0.039  C2  6NV 30 
6NV C3  C27 C 0 1 N N N N N N 12.109 -138.555 16.338 1.700   2.053  0.054  C3  6NV 31 
6NV C11 C28 C 0 1 Y N N N N N 13.119 -138.265 18.499 -0.598  2.943  0.490  C11 6NV 32 
6NV O8  O3  O 0 1 N N N N N N 16.398 -136.900 19.427 -3.148  4.308  -1.717 O8  6NV 33 
6NV C9  C29 C 0 1 N N N N N N 16.133 -136.213 20.667 -4.136  4.584  -0.723 C9  6NV 34 
6NV C12 C30 C 0 1 N N N N N N 10.455 -137.360 14.984 2.929   -0.074 0.395  C12 6NV 35 
6NV O13 O4  O 0 1 N N N N N N 9.315  -137.817 14.963 3.032   -0.790 1.369  O13 6NV 36 
6NV N14 N3  N 0 1 N N N N N N 11.135 -136.906 13.914 4.009   0.184  -0.368 N14 6NV 37 
6NV C16 C31 C 0 1 N N N N N N 10.634 -135.349 12.137 6.173   -0.500 -1.280 C16 6NV 38 
6NV C18 C32 C 0 1 Y N N N N N 9.732  -133.155 12.332 5.831   -2.796 -2.217 C18 6NV 39 
6NV C19 C33 C 0 1 Y N N N N N 8.835  -132.206 12.809 5.236   -3.666 -3.112 C19 6NV 40 
6NV C23 C34 C 0 1 N N S N N N 11.393 -137.605 11.530 6.007   0.488  1.009  C23 6NV 41 
6NV O24 O5  O 0 1 N N N N N N 12.782 -137.417 11.816 5.151   0.670  2.139  O24 6NV 42 
6NV C25 C35 C 0 1 N N R N N N 11.081 -139.185 11.339 7.308   -0.180 1.457  C25 6NV 43 
6NV C27 C36 C 0 1 N N N N N N 12.129 -140.022 12.077 8.079   0.770  2.375  C27 6NV 44 
6NV O28 O6  O 0 1 N N N N N N 11.910 -139.778 13.470 9.341   0.190  2.711  O28 6NV 45 
6NV H1  H1  H 0 1 N N N N N N 9.622  -137.906 17.566 0.861   -0.157 1.911  H1  6NV 46 
6NV H2  H2  H 0 1 N N N N N N 14.370 -137.506 15.436 0.994   2.685  -2.474 H2  6NV 47 
6NV H3  H3  H 0 1 N N N N N N 16.273 -136.780 16.834 -1.122  3.673  -3.252 H3  6NV 48 
6NV H4  H4  H 0 1 N N N N N N 14.134 -137.955 20.357 -2.567  3.725  0.770  H4  6NV 49 
6NV H5  H5  H 0 1 N N N N N N 9.515  -137.162 12.555 5.158   -1.395 0.396  H5  6NV 50 
6NV H6  H6  H 0 1 N N N N N N 7.126  -131.853 14.058 3.876   -3.866 -4.749 H6  6NV 51 
6NV H7  H7  H 0 1 N N N N N N 6.938  -134.217 14.748 3.346   -1.463 -4.831 H7  6NV 52 
6NV H8  H8  H 0 1 N N N N N N 8.523  -135.904 13.893 4.391   0.083  -3.225 H8  6NV 53 
6NV H9  H9  H 0 1 N N N N N N 9.527  -140.689 11.773 7.913   -1.946 2.533  H9  6NV 54 
6NV H10 H10 H 0 1 N N N N N N 9.658  -139.393 13.010 6.377   -1.236 3.088  H10 6NV 55 
6NV H11 H11 H 0 1 N N N N N N 8.882  -139.048 11.427 6.436   -2.147 1.559  H11 6NV 56 
6NV H12 H12 H 0 1 N N N N N N 11.229 -139.614 25.109 -6.032  -3.967 1.948  H12 6NV 57 
6NV H13 H13 H 0 1 N N N N N N 9.796  -139.357 24.057 -5.896  -2.659 3.148  H13 6NV 58 
6NV H14 H14 H 0 1 N N N N N N 11.368 -139.836 23.332 -7.501  -3.230 2.632  H14 6NV 59 
6NV H15 H15 H 0 1 N N N N N N 12.279 -138.487 26.461 -9.162  -3.145 0.948  H15 6NV 60 
6NV H16 H16 H 0 1 N N N N N N 13.476 -136.857 27.893 -10.714 -2.394 -0.723 H16 6NV 61 
6NV H17 H17 H 0 1 N N N N N N 14.346 -135.068 26.438 -9.445  -1.261 -2.637 H17 6NV 62 
6NV H18 H18 H 0 1 N N N N N N 12.791 -134.592 27.202 -10.057 -0.051 -1.523 H18 6NV 63 
6NV H19 H19 H 0 1 N N N N N N 12.867 -133.933 24.844 -7.649  0.525  -2.208 H19 6NV 64 
6NV H20 H20 H 0 1 N N N N N N 11.459 -134.783 22.694 -5.123  0.405  -0.691 H20 6NV 65 
6NV H21 H21 H 0 1 N N N N N N 10.686 -135.335 21.179 -3.245  0.271  0.318  H21 6NV 66 
6NV H22 H22 H 0 1 N N N N N N 9.165  -135.137 19.491 -1.533  -1.390 2.003  H22 6NV 67 
6NV H23 H23 H 0 1 N N N N N N 7.674  -136.904 20.377 -1.923  1.585  2.564  H23 6NV 68 
6NV H24 H24 H 0 1 N N N N N N 7.721  -136.795 18.585 -2.456  0.252  3.616  H24 6NV 69 
6NV H25 H25 H 0 1 N N N N N N 8.601  -138.115 19.428 -0.719  0.530  3.344  H25 6NV 70 
6NV H26 H26 H 0 1 N N N N N N 11.906 -136.438 16.264 1.298   0.192  -0.956 H26 6NV 71 
6NV H27 H27 H 0 1 N N N N N N 11.573 -139.389 16.815 2.508   2.366  -0.607 H27 6NV 72 
6NV H28 H28 H 0 1 N N N N N N 12.437 -138.857 15.332 1.908   2.392  1.068  H28 6NV 73 
6NV H29 H29 H 0 1 N N N N N N 12.236 -138.680 18.963 -0.448  2.738  1.539  H29 6NV 74 
6NV H30 H30 H 0 1 N N N N N N 17.085 -135.947 21.150 -5.018  5.016  -1.197 H30 6NV 75 
6NV H31 H31 H 0 1 N N N N N N 15.557 -135.298 20.463 -4.412  3.658  -0.218 H31 6NV 76 
6NV H32 H32 H 0 1 N N N N N N 15.555 -136.870 21.333 -3.733  5.288  0.005  H32 6NV 77 
6NV H33 H33 H 0 1 N N N N N N 12.083 -136.616 14.044 3.926   0.756  -1.147 H33 6NV 78 
6NV H34 H34 H 0 1 N N N N N N 11.623 -134.962 12.422 6.266   0.485  -1.736 H34 6NV 79 
6NV H35 H35 H 0 1 N N N N N N 10.526 -135.309 11.043 7.162   -0.872 -1.012 H35 6NV 80 
6NV H36 H36 H 0 1 N N N N N N 10.514 -132.846 11.654 6.532   -3.170 -1.486 H36 6NV 81 
6NV H37 H37 H 0 1 N N N N N N 8.924  -131.175 12.500 5.472   -4.719 -3.079 H37 6NV 82 
6NV H38 H38 H 0 1 N N N N N N 11.188 -137.144 10.552 6.230   1.457  0.562  H38 6NV 83 
6NV H39 H39 H 0 1 N N N N N N 12.960 -136.491 11.927 4.306   1.089  1.928  H39 6NV 84 
6NV H40 H40 H 0 1 N N N N N N 11.105 -139.421 10.265 7.916   -0.414 0.583  H40 6NV 85 
6NV H41 H41 H 0 1 N N N N N N 11.996 -141.090 11.849 8.240   1.719  1.864  H41 6NV 86 
6NV H42 H42 H 0 1 N N N N N N 13.143 -139.709 11.788 7.505   0.942  3.286  H42 6NV 87 
6NV H43 H43 H 0 1 N N N N N N 12.537 -140.276 13.982 9.885   0.739  3.292  H43 6NV 88 
# 
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 
6NV C25 C23 SING N N 1  
6NV C25 C26 SING N N 2  
6NV C25 C27 SING N N 3  
6NV C23 O24 SING N N 4  
6NV C23 C15 SING N N 5  
6NV C27 O28 SING N N 6  
6NV C16 C15 SING N N 7  
6NV C16 C17 SING N N 8  
6NV C18 C17 DOUB Y N 9  
6NV C18 C19 SING Y N 10 
6NV C15 N14 SING N N 11 
6NV C17 C22 SING Y N 12 
6NV C19 C20 DOUB Y N 13 
6NV C22 C21 DOUB Y N 14 
6NV C20 C21 SING Y N 15 
6NV N14 C12 SING N N 16 
6NV O13 C12 DOUB N N 17 
6NV C12 C2  SING N N 18 
6NV C2  C3  SING N N 19 
6NV C2  N1  SING N N 20 
6NV C3  C4  SING N N 21 
6NV C5  C4  DOUB Y N 22 
6NV C5  C6  SING Y N 23 
6NV C4  C11 SING Y N 24 
6NV C6  C7  DOUB Y N 25 
6NV N1  C44 SING N N 26 
6NV O45 C44 DOUB N N 27 
6NV C44 C42 SING N N 28 
6NV C11 C10 DOUB Y N 29 
6NV C7  C10 SING Y N 30 
6NV C7  O8  SING N N 31 
6NV O8  C9  SING N N 32 
6NV C43 C42 SING N N 33 
6NV C42 N41 SING N N 34 
6NV N41 C39 SING N N 35 
6NV O40 C39 DOUB N N 36 
6NV C39 C38 SING N N 37 
6NV C38 C37 DOUB N N 38 
6NV C38 C30 SING N N 39 
6NV C37 C36 SING N N 40 
6NV C30 C29 SING N N 41 
6NV C30 C31 DOUB N N 42 
6NV C36 C31 SING N N 43 
6NV C36 C35 DOUB N N 44 
6NV C31 C32 SING N N 45 
6NV C35 C34 SING N N 46 
6NV C32 C33 DOUB N N 47 
6NV C34 C33 SING N N 48 
6NV N1  H1  SING N N 49 
6NV C5  H2  SING N N 50 
6NV C6  H3  SING N N 51 
6NV C10 H4  SING N N 52 
6NV C15 H5  SING N N 53 
6NV C20 H6  SING N N 54 
6NV C21 H7  SING N N 55 
6NV C22 H8  SING N N 56 
6NV C26 H9  SING N N 57 
6NV C26 H10 SING N N 58 
6NV C26 H11 SING N N 59 
6NV C29 H12 SING N N 60 
6NV C29 H13 SING N N 61 
6NV C29 H14 SING N N 62 
6NV C32 H15 SING N N 63 
6NV C33 H16 SING N N 64 
6NV C34 H17 SING N N 65 
6NV C34 H18 SING N N 66 
6NV C35 H19 SING N N 67 
6NV C37 H20 SING N N 68 
6NV N41 H21 SING N N 69 
6NV C42 H22 SING N N 70 
6NV C43 H23 SING N N 71 
6NV C43 H24 SING N N 72 
6NV C43 H25 SING N N 73 
6NV C2  H26 SING N N 74 
6NV C3  H27 SING N N 75 
6NV C3  H28 SING N N 76 
6NV C11 H29 SING N N 77 
6NV C9  H30 SING N N 78 
6NV C9  H31 SING N N 79 
6NV C9  H32 SING N N 80 
6NV N14 H33 SING N N 81 
6NV C16 H34 SING N N 82 
6NV C16 H35 SING N N 83 
6NV C18 H36 SING N N 84 
6NV C19 H37 SING N N 85 
6NV C23 H38 SING N N 86 
6NV O24 H39 SING N N 87 
6NV C25 H40 SING N N 88 
6NV C27 H41 SING N N 89 
6NV C27 H42 SING N N 90 
6NV O28 H43 SING N N 91 
# 
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 
6NV InChI            InChI                1.03  "InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24-,31+,32+,33+/m1/s1" 
6NV InChIKey         InChI                1.03  RLIQDSPMEVUJOV-YRIWBWMDSA-N                                                                                                                                                                                                                                                
6NV SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1"                                                                                                                                                                    
6NV SMILES           CACTVS               3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1"                                                                                                                                                                            
6NV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C2C=CCC=C2C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O"                                                                                                                                                                     
6NV SMILES           "OpenEye OEToolkits" 2.0.5 "CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O"                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           6NV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.5 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6NV "Create component" 2016-05-30 EBI  
6NV "Initial release"  2016-11-09 RCSB 
6NV "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 6NV THR None "Covalent chemical modification" "Amino-acid backbone"   N-terminal     C25 N   ? ? 
2 6NV THR None "Covalent chemical modification" "Amino-acid side chain" "Any position" C23 OG1 ? ? 
# 
