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 #