data_7AW
# 
_chem_comp.id                                    7AW 
_chem_comp.name                                  "N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H48 N6 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-06 
_chem_comp.pdbx_modified_date                    2013-06-14 
_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                        656.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7AW 
_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        4K9W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
7AW O38 O38 O 0 1 N N N 42.179 -24.157 29.391 6.942  -1.294 -0.597 O38 7AW 1  
7AW C37 C37 C 0 1 N N N 42.279 -23.602 28.315 6.143  -0.522 -0.106 C37 7AW 2  
7AW O39 O39 O 0 1 N N N 42.613 -24.412 27.166 6.495  0.758  0.119  O39 7AW 3  
7AW C40 C40 C 0 1 N N N 42.568 -25.824 27.314 7.844  1.146  -0.250 C40 7AW 4  
7AW C41 C41 C 0 1 Y N N 42.886 -26.464 25.994 8.055  2.603  0.072  C41 7AW 5  
7AW S45 S45 S 0 1 Y N N 41.633 -26.455 24.826 7.741  3.959  -1.008 S45 7AW 6  
7AW C44 C44 C 0 1 Y N N 42.579 -27.289 23.631 8.257  5.052  0.202  C44 7AW 7  
7AW N43 N43 N 0 1 Y N N 43.806 -27.538 24.169 8.608  4.408  1.263  N43 7AW 8  
7AW C42 C42 C 0 1 Y N N 43.990 -27.099 25.461 8.507  3.094  1.230  C42 7AW 9  
7AW N36 N36 N 0 1 N N N 42.117 -22.296 28.138 4.903  -0.945 0.209  N36 7AW 10 
7AW C04 C04 C 0 1 N N S 41.156 -21.418 28.805 4.518  -2.336 -0.041 C04 7AW 11 
7AW C03 C03 C 0 1 N N N 40.724 -21.896 30.197 4.956  -3.206 1.139  C03 7AW 12 
7AW C02 C02 C 0 1 N N N 39.339 -22.536 30.133 6.483  -3.218 1.225  C02 7AW 13 
7AW C01 C01 C 0 1 N N N 39.078 -23.393 31.344 6.921  -4.088 2.405  C01 7AW 14 
7AW C05 C05 C 0 1 N N N 41.749 -20.009 28.923 2.999  -2.424 -0.204 C05 7AW 15 
7AW C06 C06 C 0 1 N N N 43.024 -19.756 28.107 2.575  -1.656 -1.457 C06 7AW 16 
7AW C07 C07 C 0 1 N N R 42.778 -19.732 26.593 1.056  -1.743 -1.620 C07 7AW 17 
7AW C08 C08 C 0 1 N N N 44.097 -19.622 25.818 0.646  -1.082 -2.937 C08 7AW 18 
7AW C09 C09 C 0 1 Y N N 44.289 -20.944 25.095 -0.833 -1.276 -3.156 C09 7AW 19 
7AW C14 C14 C 0 1 Y N N 45.152 -21.908 25.618 -1.731 -0.343 -2.675 C14 7AW 20 
7AW C13 C13 C 0 1 Y N N 45.302 -23.128 24.959 -3.087 -0.521 -2.876 C13 7AW 21 
7AW C12 C12 C 0 1 Y N N 44.600 -23.391 23.777 -3.545 -1.632 -3.558 C12 7AW 22 
7AW C11 C11 C 0 1 Y N N 43.732 -22.431 23.248 -2.646 -2.566 -4.040 C11 7AW 23 
7AW C10 C10 C 0 1 Y N N 43.581 -21.217 23.913 -1.290 -2.385 -3.844 C10 7AW 24 
7AW N15 N15 N 0 1 N N N 41.786 -18.746 26.173 0.405  -1.054 -0.503 N15 7AW 25 
7AW C16 C16 C 0 1 N N N 40.928 -18.986 25.161 -0.845 -1.398 -0.136 C16 7AW 26 
7AW O17 O17 O 0 1 N N N 40.656 -20.113 24.752 -1.431 -2.278 -0.730 O17 7AW 27 
7AW C18 C18 C 0 1 N N S 40.277 -17.781 24.512 -1.515 -0.689 1.013  C18 7AW 28 
7AW C33 C33 C 0 1 N N N 38.807 -17.677 24.942 -0.689 -0.886 2.285  C33 7AW 29 
7AW C35 C35 C 0 1 N N N 38.681 -17.064 26.329 -1.370 -0.166 3.451  C35 7AW 30 
7AW C34 C34 C 0 1 N N N 37.948 -16.885 23.968 -0.585 -2.379 2.599  C34 7AW 31 
7AW N19 N19 N 0 1 N N N 40.402 -17.814 23.055 -2.858 -1.241 1.211  N19 7AW 32 
7AW C20 C20 C 0 1 N N N 41.568 -17.924 22.404 -3.815 -0.492 1.794  C20 7AW 33 
7AW O21 O21 O 0 1 N N N 42.040 -19.018 22.114 -3.565 0.641  2.154  O21 7AW 34 
7AW N22 N22 N 0 1 N N N 42.211 -16.805 22.070 -5.050 -1.001 1.977  N22 7AW 35 
7AW C23 C23 C 0 1 N N N 43.358 -16.341 22.849 -5.351 -2.367 1.542  C23 7AW 36 
7AW C24 C24 C 0 1 N N N 41.808 -15.981 20.925 -6.091 -0.187 2.610  C24 7AW 37 
7AW C25 C25 C 0 1 Y N N 41.057 -14.787 21.467 -6.838 0.584  1.553  C25 7AW 38 
7AW N32 N32 N 0 1 Y N N 41.697 -13.624 21.816 -6.418 1.741  1.083  N32 7AW 39 
7AW C28 C28 C 0 1 Y N N 40.888 -12.653 22.308 -7.143 2.307  0.178  C28 7AW 40 
7AW C29 C29 C 0 1 N N N 41.188 -11.280 22.779 -6.830 3.627  -0.478 C29 7AW 41 
7AW C31 C31 C 0 1 N N N 41.186 -10.359 21.569 -6.678 3.424  -1.986 C31 7AW 42 
7AW C30 C30 C 0 1 N N N 40.196 -10.806 23.843 -7.968 4.613  -0.208 C30 7AW 43 
7AW S27 S27 S 0 1 Y N N 39.245 -13.223 22.333 -8.512 1.342  -0.169 S27 7AW 44 
7AW C26 C26 C 0 1 Y N N 39.666 -14.776 21.681 -7.979 0.147  1.010  C26 7AW 45 
7AW H1  H1  H 0 1 N N N 41.562 -26.129 27.639 8.561  0.543  0.307  H1  7AW 46 
7AW H2  H2  H 0 1 N N N 43.307 -26.140 28.065 7.989  0.985  -1.319 H2  7AW 47 
7AW H3  H3  H 0 1 N N N 42.253 -27.562 22.638 8.289  6.126  0.092  H3  7AW 48 
7AW H4  H4  H 0 1 N N N 44.912 -27.238 26.006 8.776  2.466  2.066  H4  7AW 49 
7AW H5  H5  H 0 1 N N N 42.723 -21.862 27.471 4.265  -0.328 0.601  H5  7AW 50 
7AW H6  H6  H 0 1 N N N 40.253 -21.349 28.181 5.002  -2.689 -0.952 H6  7AW 51 
7AW H7  H7  H 0 1 N N N 41.449 -22.636 30.567 4.543  -2.801 2.062  H7  7AW 52 
7AW H8  H8  H 0 1 N N N 40.695 -21.036 30.883 4.592  -4.224 0.994  H8  7AW 53 
7AW H9  H9  H 0 1 N N N 38.579 -21.742 30.085 6.896  -3.624 0.301  H9  7AW 54 
7AW H10 H10 H 0 1 N N N 39.274 -23.161 29.230 6.847  -2.201 1.369  H10 7AW 55 
7AW H11 H11 H 0 1 N N N 38.075 -23.839 31.269 6.558  -5.106 2.260  H11 7AW 56 
7AW H12 H12 H 0 1 N N N 39.832 -24.192 31.397 8.009  -4.096 2.466  H12 7AW 57 
7AW H13 H13 H 0 1 N N N 39.137 -22.773 32.251 6.508  -3.682 3.328  H13 7AW 58 
7AW H14 H14 H 0 1 N N N 41.984 -19.828 29.982 2.704  -3.469 -0.301 H14 7AW 59 
7AW H15 H15 H 0 1 N N N 40.985 -19.291 28.589 2.514  -1.990 0.670  H15 7AW 60 
7AW H16 H16 H 0 1 N N N 43.747 -20.554 28.331 2.870  -0.611 -1.360 H16 7AW 61 
7AW H17 H17 H 0 1 N N N 43.445 -18.785 28.408 3.060  -2.090 -2.331 H17 7AW 62 
7AW H18 H18 H 0 1 N N N 42.365 -20.720 26.342 0.752  -2.790 -1.628 H18 7AW 63 
7AW H19 H19 H 0 1 N N N 44.931 -19.445 26.513 0.870  -0.016 -2.894 H19 7AW 64 
7AW H20 H20 H 0 1 N N N 44.043 -18.797 25.092 1.198  -1.537 -3.759 H20 7AW 65 
7AW H21 H21 H 0 1 N N N 45.700 -21.711 26.527 -1.374 0.526  -2.141 H21 7AW 66 
7AW H22 H22 H 0 1 N N N 45.966 -23.877 25.365 -3.789 0.209  -2.500 H22 7AW 67 
7AW H23 H23 H 0 1 N N N 44.729 -24.337 23.273 -4.604 -1.772 -3.715 H23 7AW 68 
7AW H24 H24 H 0 1 N N N 43.187 -22.628 22.337 -3.004 -3.435 -4.573 H24 7AW 69 
7AW H25 H25 H 0 1 N N N 42.908 -20.473 23.513 -0.588 -3.114 -4.220 H25 7AW 70 
7AW H26 H26 H 0 1 N N N 41.742 -17.868 26.649 0.874  -0.350 -0.028 H26 7AW 71 
7AW H27 H27 H 0 1 N N N 40.793 -16.883 24.883 -1.590 0.375  0.789  H27 7AW 72 
7AW H28 H28 H 0 1 N N N 38.403 -18.699 24.990 0.309  -0.475 2.137  H28 7AW 73 
7AW H29 H29 H 0 1 N N N 39.300 -17.632 27.039 -0.781 -0.306 4.358  H29 7AW 74 
7AW H30 H30 H 0 1 N N N 39.022 -16.019 26.300 -1.444 0.899  3.227  H30 7AW 75 
7AW H31 H31 H 0 1 N N N 37.630 -17.098 26.651 -2.368 -0.577 3.599  H31 7AW 76 
7AW H32 H32 H 0 1 N N N 36.912 -16.851 24.336 -0.100 -2.892 1.769  H32 7AW 77 
7AW H33 H33 H 0 1 N N N 38.341 -15.861 23.882 0.004  -2.520 3.506  H33 7AW 78 
7AW H34 H34 H 0 1 N N N 37.970 -17.370 22.981 -1.583 -2.790 2.747  H34 7AW 79 
7AW H35 H35 H 0 1 N N N 39.565 -17.751 22.511 -3.057 -2.146 0.924  H35 7AW 80 
7AW H36 H36 H 0 1 N N N 43.552 -17.045 23.672 -5.143 -3.061 2.356  H36 7AW 81 
7AW H37 H37 H 0 1 N N N 44.244 -16.284 22.199 -6.403 -2.436 1.265  H37 7AW 82 
7AW H38 H38 H 0 1 N N N 43.142 -15.345 23.262 -4.732 -2.620 0.682  H38 7AW 83 
7AW H39 H39 H 0 1 N N N 41.157 -16.562 20.255 -6.784 -0.836 3.145  H39 7AW 84 
7AW H40 H40 H 0 1 N N N 42.698 -15.646 20.372 -5.631 0.510  3.310  H40 7AW 85 
7AW H41 H41 H 0 1 N N N 42.196 -11.269 23.220 -5.901 4.024  -0.069 H41 7AW 86 
7AW H42 H42 H 0 1 N N N 41.407 -9.330  21.890 -7.607 3.027  -2.395 H42 7AW 87 
7AW H43 H43 H 0 1 N N N 41.952 -10.692 20.854 -6.451 4.379  -2.461 H43 7AW 88 
7AW H44 H44 H 0 1 N N N 40.197 -10.389 21.087 -5.867 2.721  -2.178 H44 7AW 89 
7AW H45 H45 H 0 1 N N N 40.223 -11.493 24.702 -8.077 4.758  0.867  H45 7AW 90 
7AW H46 H46 H 0 1 N N N 40.470 -9.794  24.174 -7.742 5.568  -0.683 H46 7AW 91 
7AW H47 H47 H 0 1 N N N 39.182 -10.791 23.418 -8.898 4.216  -0.617 H47 7AW 92 
7AW H48 H48 H 0 1 N N N 38.983 -15.588 21.476 -8.486 -0.776 1.253  H48 7AW 93 
# 
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 
7AW C24 C25 SING N N 1  
7AW C24 N22 SING N N 2  
7AW C25 C26 DOUB Y N 3  
7AW C25 N32 SING Y N 4  
7AW C31 C29 SING N N 5  
7AW C26 S27 SING Y N 6  
7AW N32 C28 DOUB Y N 7  
7AW N22 C20 SING N N 8  
7AW N22 C23 SING N N 9  
7AW O21 C20 DOUB N N 10 
7AW C28 S27 SING Y N 11 
7AW C28 C29 SING N N 12 
7AW C20 N19 SING N N 13 
7AW C29 C30 SING N N 14 
7AW N19 C18 SING N N 15 
7AW C11 C12 DOUB Y N 16 
7AW C11 C10 SING Y N 17 
7AW C44 N43 DOUB Y N 18 
7AW C44 S45 SING Y N 19 
7AW C12 C13 SING Y N 20 
7AW C10 C09 DOUB Y N 21 
7AW C34 C33 SING N N 22 
7AW N43 C42 SING Y N 23 
7AW C18 C33 SING N N 24 
7AW C18 C16 SING N N 25 
7AW O17 C16 DOUB N N 26 
7AW S45 C41 SING Y N 27 
7AW C33 C35 SING N N 28 
7AW C13 C14 DOUB Y N 29 
7AW C09 C14 SING Y N 30 
7AW C09 C08 SING N N 31 
7AW C16 N15 SING N N 32 
7AW C42 C41 DOUB Y N 33 
7AW C08 C07 SING N N 34 
7AW C41 C40 SING N N 35 
7AW N15 C07 SING N N 36 
7AW C07 C06 SING N N 37 
7AW O39 C40 SING N N 38 
7AW O39 C37 SING N N 39 
7AW C06 C05 SING N N 40 
7AW N36 C37 SING N N 41 
7AW N36 C04 SING N N 42 
7AW C37 O38 DOUB N N 43 
7AW C04 C05 SING N N 44 
7AW C04 C03 SING N N 45 
7AW C02 C03 SING N N 46 
7AW C02 C01 SING N N 47 
7AW C40 H1  SING N N 48 
7AW C40 H2  SING N N 49 
7AW C44 H3  SING N N 50 
7AW C42 H4  SING N N 51 
7AW N36 H5  SING N N 52 
7AW C04 H6  SING N N 53 
7AW C03 H7  SING N N 54 
7AW C03 H8  SING N N 55 
7AW C02 H9  SING N N 56 
7AW C02 H10 SING N N 57 
7AW C01 H11 SING N N 58 
7AW C01 H12 SING N N 59 
7AW C01 H13 SING N N 60 
7AW C05 H14 SING N N 61 
7AW C05 H15 SING N N 62 
7AW C06 H16 SING N N 63 
7AW C06 H17 SING N N 64 
7AW C07 H18 SING N N 65 
7AW C08 H19 SING N N 66 
7AW C08 H20 SING N N 67 
7AW C14 H21 SING N N 68 
7AW C13 H22 SING N N 69 
7AW C12 H23 SING N N 70 
7AW C11 H24 SING N N 71 
7AW C10 H25 SING N N 72 
7AW N15 H26 SING N N 73 
7AW C18 H27 SING N N 74 
7AW C33 H28 SING N N 75 
7AW C35 H29 SING N N 76 
7AW C35 H30 SING N N 77 
7AW C35 H31 SING N N 78 
7AW C34 H32 SING N N 79 
7AW C34 H33 SING N N 80 
7AW C34 H34 SING N N 81 
7AW N19 H35 SING N N 82 
7AW C23 H36 SING N N 83 
7AW C23 H37 SING N N 84 
7AW C23 H38 SING N N 85 
7AW C24 H39 SING N N 86 
7AW C24 H40 SING N N 87 
7AW C29 H41 SING N N 88 
7AW C31 H42 SING N N 89 
7AW C31 H43 SING N N 90 
7AW C31 H44 SING N N 91 
7AW C30 H45 SING N N 92 
7AW C30 H46 SING N N 93 
7AW C30 H47 SING N N 94 
7AW C26 H48 SING N N 95 
# 
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 
7AW SMILES           ACDLabs              12.01 "O=C(OCc1scnc1)NC(CCC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)Cc3ccccc3" 
7AW InChI            InChI                1.03  
;InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
;
7AW InChIKey         InChI                1.03  SMWGYCRIYRMWHW-HFASVGIHSA-N 
7AW SMILES_CANONICAL CACTVS               3.370 "CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3" 
7AW SMILES           CACTVS               3.370 "CCC[CH](CC[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3" 
7AW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3" 
7AW SMILES           "OpenEye OEToolkits" 1.7.6 "CCCC(CCC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
7AW "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide"            
7AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyl-octan-4-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7AW "Create component" 2013-05-06 RCSB 
7AW "Initial release"  2013-06-19 RCSB 
# 
