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 
# 
