data_GWX # _chem_comp.id GWX _chem_comp.name "(2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H46 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-27 _chem_comp.pdbx_modified_date 2015-05-29 _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 478.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWX _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 4UIB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GWX C1 C1 C 0 1 N N R 65.928 38.433 43.554 0.597 -0.352 0.090 C1 GWX 1 GWX N2 N2 N 0 1 N N N 64.934 38.382 44.629 -0.539 0.531 0.364 N2 GWX 2 GWX C3 C3 C 0 1 N N N 65.478 39.259 42.322 1.852 0.250 0.666 C3 GWX 3 GWX C4 C4 C 0 1 N N N 63.668 37.826 44.488 -1.625 0.501 -0.435 C4 GWX 4 GWX N5 N5 N 0 1 N N N 62.921 37.866 45.686 -2.669 1.314 -0.183 N5 GWX 5 GWX O6 O6 O 0 1 N N N 63.227 37.360 43.418 -1.661 -0.260 -1.382 O6 GWX 6 GWX O7 O7 O 0 1 N N N 65.945 39.027 41.208 1.803 1.312 1.248 O7 GWX 7 GWX N8 N8 N 0 1 N N N 64.546 40.278 42.550 3.030 -0.393 0.534 N8 GWX 8 GWX C9 C9 C 0 1 N N N 67.317 38.889 44.092 0.346 -1.719 0.730 C9 GWX 9 GWX C10 C10 C 0 1 N N N 67.593 40.374 44.328 -0.856 -2.385 0.058 C10 GWX 10 GWX C11 C11 C 0 1 N N N 69.089 40.644 44.474 -1.184 -3.693 0.779 C11 GWX 11 GWX C12 C12 C 0 1 N N N 69.411 42.114 44.747 -2.387 -4.359 0.106 C12 GWX 12 GWX C13 C13 C 0 1 N N N 68.665 42.631 45.969 -2.054 -4.653 -1.358 C13 GWX 13 GWX C14 C14 C 0 1 N N N 67.168 42.385 45.837 -1.725 -3.344 -2.079 C14 GWX 14 GWX C15 C15 C 0 1 N N N 66.863 40.911 45.561 -0.523 -2.679 -1.406 C15 GWX 15 GWX C16 C16 C 0 1 N N S 61.576 37.308 45.809 -3.849 1.281 -1.050 C16 GWX 16 GWX C17 C17 C 0 1 N N N 60.666 38.052 44.818 -3.624 2.178 -2.240 C17 GWX 17 GWX O18 O18 O 0 1 N N N 60.712 39.230 44.530 -2.584 2.783 -2.351 O18 GWX 18 GWX O19 O19 O 0 1 N N N 59.778 37.247 44.210 -4.578 2.305 -3.175 O19 GWX 19 GWX C20 C20 C 0 1 N N N 61.091 37.615 47.247 -5.071 1.768 -0.268 C20 GWX 20 GWX C21 C21 C 0 1 N N N 59.738 36.997 47.537 -5.375 0.787 0.866 C21 GWX 21 GWX C22 C22 C 0 1 N N N 59.232 37.248 48.936 -6.596 1.274 1.648 C22 GWX 22 GWX C23 C23 C 0 1 N N N 57.724 37.133 49.050 -6.900 0.293 2.782 C23 GWX 23 GWX N24 N24 N 0 1 N N N 57.125 36.068 48.246 -8.073 0.761 3.533 N24 GWX 24 GWX C25 C25 C 0 1 N N S 64.038 41.164 41.481 4.250 0.192 1.095 C25 GWX 25 GWX C26 C26 C 0 1 N N N 62.558 41.679 41.724 5.269 -0.917 1.444 C26 GWX 26 GWX C27 C27 C 0 1 N N R 64.828 42.530 41.279 4.973 1.069 0.027 C27 GWX 27 GWX C28 C28 C 0 1 N N R 62.691 43.208 41.557 6.511 -0.606 0.554 C28 GWX 28 GWX C29 C29 C 0 1 N N N 63.781 43.348 40.458 6.459 0.963 0.521 C29 GWX 29 GWX C30 C30 C 0 1 N N N 63.386 43.757 42.818 6.045 -0.940 -0.897 C30 GWX 30 GWX C31 C31 C 0 1 N N N 64.849 43.306 42.624 5.027 0.169 -1.245 C31 GWX 31 GWX C32 C32 C 0 1 N N N 64.186 44.807 40.147 7.444 1.548 -0.493 C32 GWX 32 GWX C33 C33 C 0 1 N N N 63.390 42.731 39.096 6.646 1.572 1.911 C33 GWX 33 GWX C34 C34 C 0 1 N N N 66.242 42.367 40.692 4.422 2.484 -0.160 C34 GWX 34 GWX H1 H1 H 0 1 N N N 66.066 37.403 43.195 0.713 -0.472 -0.988 H1 GWX 35 GWX H2 H2 H 0 1 N N N 65.181 38.770 45.517 -0.510 1.139 1.119 H2 GWX 36 GWX H91C H91C H 0 0 N N N 67.467 38.381 45.056 1.227 -2.347 0.603 H91C GWX 37 GWX H92C H92C H 0 0 N N N 68.069 38.537 43.370 0.142 -1.590 1.793 H92C GWX 38 GWX H8 H8 H 0 1 N N N 64.207 40.413 43.481 3.069 -1.243 0.069 H8 GWX 39 GWX H5 H5 H 0 1 N N N 63.332 38.297 46.489 -2.640 1.921 0.573 H5 GWX 40 GWX H16 H16 H 0 1 N N N 61.561 36.225 45.617 -4.020 0.260 -1.392 H16 GWX 41 GWX H25 H25 H 0 1 N N N 64.054 40.622 40.524 4.016 0.785 1.979 H25 GWX 42 GWX H10 H10 H 0 1 N N N 67.231 40.930 43.451 -1.716 -1.717 0.107 H10 GWX 43 GWX H111 H111 H 0 0 N N N 69.473 40.041 45.310 -0.324 -4.361 0.729 H111 GWX 44 GWX H112 H112 H 0 0 N N N 69.591 40.343 43.543 -1.422 -3.484 1.822 H112 GWX 45 GWX H151 H151 H 0 0 N N N 65.780 40.800 45.404 -0.289 -1.747 -1.921 H151 GWX 46 GWX H152 H152 H 0 0 N N N 67.169 40.319 46.436 0.337 -3.347 -1.456 H152 GWX 47 GWX H121 H121 H 0 0 N N N 70.493 42.217 44.918 -2.621 -5.291 0.620 H121 GWX 48 GWX H122 H122 H 0 0 N N N 69.120 42.712 43.871 -3.247 -3.691 0.156 H122 GWX 49 GWX H131 H131 H 0 0 N N N 69.038 42.112 46.864 -1.194 -5.321 -1.408 H131 GWX 50 GWX H132 H132 H 0 0 N N N 68.845 43.712 46.070 -2.910 -5.127 -1.837 H132 GWX 51 GWX H141 H141 H 0 0 N N N 66.673 42.683 46.773 -1.488 -3.554 -3.122 H141 GWX 52 GWX H142 H142 H 0 0 N N N 66.778 42.992 45.007 -2.586 -2.677 -2.029 H142 GWX 53 GWX H201 H201 H 0 0 N N N 61.825 37.214 47.962 -4.866 2.753 0.149 H201 GWX 54 GWX H202 H202 H 0 0 N N N 61.017 38.705 47.371 -5.930 1.827 -0.937 H202 GWX 55 GWX H19 H19 H 0 1 N N N 59.267 37.751 43.588 -4.388 2.891 -3.920 H19 GWX 56 GWX H211 H211 H 0 0 N N N 59.009 37.413 46.826 -5.580 -0.199 0.449 H211 GWX 57 GWX H212 H212 H 0 0 N N N 59.816 35.910 47.388 -4.516 0.727 1.535 H212 GWX 58 GWX H221 H221 H 0 0 N N N 59.692 36.512 49.612 -6.391 2.260 2.065 H221 GWX 59 GWX H222 H222 H 0 0 N N N 59.530 38.262 49.240 -7.456 1.334 0.980 H222 GWX 60 GWX H231 H231 H 0 0 N N N 57.474 36.946 50.105 -7.105 -0.693 2.365 H231 GWX 61 GWX H232 H232 H 0 0 N N N 57.283 38.090 48.733 -6.041 0.233 3.451 H232 GWX 62 GWX H241 H241 H 0 0 N N N 56.134 36.065 48.381 -8.867 0.886 2.922 H241 GWX 63 GWX H242 H242 H 0 0 N N N 57.329 36.225 47.280 -8.294 0.129 4.288 H242 GWX 64 GWX H261 H261 H 0 0 N N N 61.866 41.259 40.980 5.536 -0.869 2.499 H261 GWX 65 GWX H262 H262 H 0 0 N N N 62.210 41.420 42.735 4.862 -1.898 1.198 H262 GWX 66 GWX H28 H28 H 0 1 N N N 61.746 43.714 41.311 7.452 -1.050 0.877 H28 GWX 67 GWX H311 H311 H 0 0 N N N 65.169 42.651 43.448 4.047 -0.264 -1.446 H311 GWX 68 GWX H312 H312 H 0 0 N N N 65.521 44.175 42.564 5.372 0.745 -2.104 H312 GWX 69 GWX H341 H341 H 0 0 N N N 66.712 43.356 40.587 4.479 3.024 0.785 H341 GWX 70 GWX H342 H342 H 0 0 N N N 66.848 41.742 41.365 5.012 3.007 -0.913 H342 GWX 71 GWX H343 H343 H 0 0 N N N 66.176 41.886 39.705 3.383 2.430 -0.485 H343 GWX 72 GWX H301 H301 H 0 0 N N N 63.312 44.853 42.866 6.891 -0.909 -1.584 H301 GWX 73 GWX H302 H302 H 0 0 N N N 62.954 43.320 43.731 5.566 -1.918 -0.926 H302 GWX 74 GWX H321 H321 H 0 0 N N N 63.387 45.295 39.569 7.214 2.602 -0.656 H321 GWX 75 GWX H322 H322 H 0 0 N N N 64.342 45.353 41.089 8.460 1.453 -0.109 H322 GWX 76 GWX H323 H323 H 0 0 N N N 65.117 44.812 39.562 7.359 1.008 -1.436 H323 GWX 77 GWX H331 H331 H 0 0 N N N 62.652 43.378 38.598 6.012 1.048 2.626 H331 GWX 78 GWX H332 H332 H 0 0 N N N 64.285 42.642 38.463 7.689 1.476 2.213 H332 GWX 79 GWX H333 H333 H 0 0 N N N 62.954 41.734 39.257 6.371 2.627 1.886 H333 GWX 80 # 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 GWX C1 N2 SING N N 1 GWX C1 C3 SING N N 2 GWX C1 C9 SING N N 3 GWX N2 C4 SING N N 4 GWX C3 O7 DOUB N N 5 GWX C3 N8 SING N N 6 GWX C4 N5 SING N N 7 GWX C4 O6 DOUB N N 8 GWX N5 C16 SING N N 9 GWX N8 C25 SING N N 10 GWX C9 C10 SING N N 11 GWX C10 C11 SING N N 12 GWX C10 C15 SING N N 13 GWX C11 C12 SING N N 14 GWX C12 C13 SING N N 15 GWX C13 C14 SING N N 16 GWX C14 C15 SING N N 17 GWX C16 C17 SING N N 18 GWX C16 C20 SING N N 19 GWX C17 O18 DOUB N N 20 GWX C17 O19 SING N N 21 GWX C20 C21 SING N N 22 GWX C21 C22 SING N N 23 GWX C22 C23 SING N N 24 GWX C23 N24 SING N N 25 GWX C25 C26 SING N N 26 GWX C25 C27 SING N N 27 GWX C26 C28 SING N N 28 GWX C27 C29 SING N N 29 GWX C27 C31 SING N N 30 GWX C27 C34 SING N N 31 GWX C28 C29 SING N N 32 GWX C28 C30 SING N N 33 GWX C29 C32 SING N N 34 GWX C29 C33 SING N N 35 GWX C30 C31 SING N N 36 GWX C1 H1 SING N N 37 GWX N2 H2 SING N N 38 GWX C9 H91C SING N N 39 GWX C9 H92C SING N N 40 GWX N8 H8 SING N N 41 GWX N5 H5 SING N N 42 GWX C16 H16 SING N N 43 GWX C25 H25 SING N N 44 GWX C10 H10 SING N N 45 GWX C11 H111 SING N N 46 GWX C11 H112 SING N N 47 GWX C15 H151 SING N N 48 GWX C15 H152 SING N N 49 GWX C12 H121 SING N N 50 GWX C12 H122 SING N N 51 GWX C13 H131 SING N N 52 GWX C13 H132 SING N N 53 GWX C14 H141 SING N N 54 GWX C14 H142 SING N N 55 GWX C20 H201 SING N N 56 GWX C20 H202 SING N N 57 GWX O19 H19 SING N N 58 GWX C21 H211 SING N N 59 GWX C21 H212 SING N N 60 GWX C22 H221 SING N N 61 GWX C22 H222 SING N N 62 GWX C23 H231 SING N N 63 GWX C23 H232 SING N N 64 GWX N24 H241 SING N N 65 GWX N24 H242 SING N N 66 GWX C26 H261 SING N N 67 GWX C26 H262 SING N N 68 GWX C28 H28 SING N N 69 GWX C31 H311 SING N N 70 GWX C31 H312 SING N N 71 GWX C34 H341 SING N N 72 GWX C34 H342 SING N N 73 GWX C34 H343 SING N N 74 GWX C30 H301 SING N N 75 GWX C30 H302 SING N N 76 GWX C32 H321 SING N N 77 GWX C32 H322 SING N N 78 GWX C32 H323 SING N N 79 GWX C33 H331 SING N N 80 GWX C33 H332 SING N N 81 GWX C33 H333 SING N N 82 # 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 GWX InChI InChI 1.03 "InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)21(16-18)30-22(31)20(15-17-9-5-4-6-10-17)29-24(34)28-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-,19+,20-,21+,26+/m1/s1" GWX InChIKey InChI 1.03 AUFLFYNRNWZZKB-DMOSHBFOSA-N GWX SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(O)=O" GWX SMILES CACTVS 3.385 "CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)NC(=O)N[CH](CCCCN)C(O)=O" GWX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O" GWX SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C2CCC1(C(C2)NC(=O)C(CC3CCCCC3)NC(=O)NC(CCCCN)C(=O)O)C)C" # 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 GWX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-oxidanylidene-1-[[(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWX "Create component" 2015-03-27 EBI GWX "Initial release" 2015-06-03 RCSB #