data_EXH
# 
_chem_comp.id                                    EXH 
_chem_comp.name                                  "(2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 F N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-03 
_chem_comp.pdbx_modified_date                    2018-07-06 
_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                        490.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXH 
_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        6GFY 
_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 
EXH CAA C1  C 0 1 N N N 9.920  56.921 96.081 7.976   2.012  -2.125 CAA EXH 1  
EXH CAV C2  C 0 1 N N N 11.195 56.350 95.445 7.212   1.091  -1.209 CAV EXH 2  
EXH OAF O1  O 0 1 N N N 12.260 56.952 95.587 7.788   0.192  -0.633 OAF EXH 3  
EXH N   N1  N 0 1 N N N 11.033 55.184 94.774 5.888   1.267  -1.029 N   EXH 4  
EXH CA  C3  C 0 1 N N S 12.124 54.465 94.068 5.144   0.372  -0.138 CA  EXH 5  
EXH CB  C4  C 0 1 N N N 12.292 53.021 94.619 5.258   0.876  1.302  CB  EXH 6  
EXH CG1 C5  C 0 1 N N N 12.648 53.120 96.102 4.781   2.328  1.373  CG1 EXH 7  
EXH CAE C6  C 0 1 N N N 13.420 52.284 93.874 4.391   0.008  2.216  CAE EXH 8  
EXH CG2 C7  C 0 1 N N N 11.020 52.164 94.501 6.717   0.795  1.757  CG2 EXH 9  
EXH C   C8  C 0 1 N N N 11.790 54.471 92.555 3.695   0.345  -0.548 C   EXH 10 
EXH O   O2  O 0 1 N N N 10.638 54.270 92.188 3.176   1.341  -1.007 O   EXH 11 
EXH NBG N2  N 0 1 N N N 12.780 54.729 91.677 2.974   -0.785 -0.406 NBG EXH 12 
EXH CAQ C9  C 0 1 N N N 14.230 55.080 91.907 3.498   -2.086 0.050  CAQ EXH 13 
EXH CBC C10 C 0 1 N N S 14.592 55.931 90.711 2.267   -2.828 0.628  CBC EXH 14 
EXH OAI O3  O 0 1 N N N 14.106 57.274 90.896 2.454   -4.244 0.580  OAI EXH 15 
EXH CBD C11 C 0 1 N N R 13.845 55.248 89.577 1.147   -2.381 -0.349 CBD EXH 16 
EXH FAJ F1  F 0 1 N N N 13.644 56.094 88.572 1.150   -3.164 -1.508 FAJ EXH 17 
EXH CBF C12 C 0 1 N N R 12.495 54.835 90.194 1.535   -0.923 -0.673 CBF EXH 18 
EXH CAW C13 C 0 1 N N N 12.076 53.641 89.587 0.752   0.022  0.201  CAW EXH 19 
EXH OAG O4  O 0 1 N N N 12.584 52.581 89.942 1.332   0.757  0.972  OAG EXH 20 
EXH NAS N3  N 0 1 N N N 11.175 53.752 88.568 -0.594  0.051  0.125  NAS EXH 21 
EXH CAP C14 C 0 1 N N N 10.739 52.586 87.800 -1.356  0.970  0.975  CAP EXH 22 
EXH CAZ C15 C 0 1 Y N N 11.559 52.431 86.632 -2.828  0.805  0.698  CAZ EXH 23 
EXH CAL C16 C 0 1 Y N N 11.609 51.179 86.002 -3.567  -0.112 1.424  CAL EXH 24 
EXH CAN C17 C 0 1 Y N N 12.406 50.968 84.870 -4.915  -0.268 1.176  CAN EXH 25 
EXH CAK C18 C 0 1 Y N N 12.345 53.460 86.076 -3.436  1.576  -0.276 CAK EXH 26 
EXH CAM C19 C 0 1 Y N N 13.141 53.242 84.935 -4.784  1.431  -0.533 CAM EXH 27 
EXH CBA C20 C 0 1 Y N N 13.176 51.999 84.305 -5.533  0.503  0.191  CBA EXH 28 
EXH CBB C21 C 0 1 Y N N 13.946 51.784 83.216 -6.978  0.342  -0.080 CBB EXH 29 
EXH SAU S1  S 0 1 Y N N 15.557 52.219 83.061 -8.261  0.283  1.127  SAU EXH 30 
EXH CAO C22 C 0 1 Y N N 15.765 51.610 81.540 -9.427  0.093  -0.108 CAO EXH 31 
EXH NAR N4  N 0 1 Y N N 14.601 51.070 81.153 -8.858  0.083  -1.267 NAR EXH 32 
EXH CAY C23 C 0 1 Y N N 13.611 51.162 82.063 -7.551  0.219  -1.297 CAY EXH 33 
EXH CAB C24 C 0 1 N N N 12.233 50.579 81.739 -6.758  0.225  -2.578 CAB EXH 34 
EXH H1  H1  H 0 1 N N N 10.160 57.855 96.611 7.970   1.605  -3.136 H1  EXH 35 
EXH H2  H2  H 0 1 N N N 9.178  57.126 95.295 7.507   2.996  -2.126 H2  EXH 36 
EXH H3  H3  H 0 1 N N N 9.507  56.191 96.793 9.005   2.100  -1.775 H3  EXH 37 
EXH H4  H4  H 0 1 N N N 10.118 54.781 94.753 5.427   1.985  -1.489 H4  EXH 38 
EXH H5  H5  H 0 1 N N N 13.071 55.005 94.217 5.559   -0.634 -0.205 H5  EXH 39 
EXH H6  H6  H 0 1 N N N 11.844 53.646 96.638 3.742   2.385  1.049  H6  EXH 40 
EXH H7  H7  H 0 1 N N N 12.766 52.109 96.519 4.862   2.687  2.399  H7  EXH 41 
EXH H8  H8  H 0 1 N N N 13.590 53.676 96.216 5.399   2.946  0.722  H8  EXH 42 
EXH H9  H9  H 0 1 N N N 13.523 51.266 94.278 4.782   -1.009 2.230  H9  EXH 43 
EXH H10 H10 H 0 1 N N N 13.178 52.230 92.802 4.405   0.417  3.226  H10 EXH 44 
EXH H11 H11 H 0 1 N N N 14.366 52.829 94.009 3.366   -0.002 1.843  H11 EXH 45 
EXH H12 H12 H 0 1 N N N 10.191 52.663 95.024 7.335   1.414  1.106  H12 EXH 46 
EXH H13 H13 H 0 1 N N N 10.760 52.038 93.440 6.798   1.155  2.783  H13 EXH 47 
EXH H14 H14 H 0 1 N N N 11.199 51.178 94.954 7.057   -0.239 1.706  H14 EXH 48 
EXH H15 H15 H 0 1 N N N 14.851 54.173 91.944 3.917   -2.641 -0.789 H15 EXH 49 
EXH H16 H16 H 0 1 N N N 14.352 55.647 92.842 4.253   -1.941 0.823  H16 EXH 50 
EXH H17 H17 H 0 1 N N N 15.677 55.909 90.530 2.054   -2.498 1.645  H17 EXH 51 
EXH H18 H18 H 0 1 N N N 14.581 57.688 91.607 3.207   -4.559 1.099  H18 EXH 52 
EXH H19 H19 H 0 1 N N N 14.393 54.347 89.265 0.175   -2.421 0.142  H19 EXH 53 
EXH H20 H20 H 0 1 N N N 11.764 55.639 90.022 1.336   -0.712 -1.723 H20 EXH 54 
EXH H21 H21 H 0 1 N N N 10.804 54.652 88.341 -1.058  -0.537 -0.491 H21 EXH 55 
EXH H22 H22 H 0 1 N N N 9.691  52.723 87.494 -1.155  0.746  2.023  H22 EXH 56 
EXH H23 H23 H 0 1 N N N 10.823 51.685 88.426 -1.058  1.996  0.758  H23 EXH 57 
EXH H24 H24 H 0 1 N N N 11.022 50.363 86.397 -3.087  -0.708 2.187  H24 EXH 58 
EXH H25 H25 H 0 1 N N N 12.430 49.987 84.419 -5.490  -0.984 1.743  H25 EXH 59 
EXH H26 H26 H 0 1 N N N 12.337 54.438 86.535 -2.855  2.293  -0.836 H26 EXH 60 
EXH H27 H27 H 0 1 N N N 13.735 54.053 84.541 -5.258  2.033  -1.294 H27 EXH 61 
EXH H28 H28 H 0 1 N N N 16.676 51.641 80.961 -10.490 -0.004 0.058  H28 EXH 62 
EXH H29 H29 H 0 1 N N N 12.250 50.135 80.733 -6.594  1.254  -2.899 H29 EXH 63 
EXH H30 H30 H 0 1 N N N 11.980 49.804 82.478 -5.796  -0.261 -2.413 H30 EXH 64 
EXH H31 H31 H 0 1 N N N 11.479 51.379 81.774 -7.309  -0.313 -3.349 H31 EXH 65 
# 
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 
EXH NAR CAO DOUB Y N 1  
EXH NAR CAY SING Y N 2  
EXH CAO SAU SING Y N 3  
EXH CAB CAY SING N N 4  
EXH CAY CBB DOUB Y N 5  
EXH SAU CBB SING Y N 6  
EXH CBB CBA SING N N 7  
EXH CBA CAN DOUB Y N 8  
EXH CBA CAM SING Y N 9  
EXH CAN CAL SING Y N 10 
EXH CAM CAK DOUB Y N 11 
EXH CAL CAZ DOUB Y N 12 
EXH CAK CAZ SING Y N 13 
EXH CAZ CAP SING N N 14 
EXH CAP NAS SING N N 15 
EXH NAS CAW SING N N 16 
EXH FAJ CBD SING N N 17 
EXH CBD CBF SING N N 18 
EXH CBD CBC SING N N 19 
EXH CAW OAG DOUB N N 20 
EXH CAW CBF SING N N 21 
EXH CBF NBG SING N N 22 
EXH CBC OAI SING N N 23 
EXH CBC CAQ SING N N 24 
EXH NBG CAQ SING N N 25 
EXH NBG C   SING N N 26 
EXH O   C   DOUB N N 27 
EXH C   CA  SING N N 28 
EXH CAE CB  SING N N 29 
EXH CA  CB  SING N N 30 
EXH CA  N   SING N N 31 
EXH CG2 CB  SING N N 32 
EXH CB  CG1 SING N N 33 
EXH N   CAV SING N N 34 
EXH CAV OAF DOUB N N 35 
EXH CAV CAA SING N N 36 
EXH CAA H1  SING N N 37 
EXH CAA H2  SING N N 38 
EXH CAA H3  SING N N 39 
EXH N   H4  SING N N 40 
EXH CA  H5  SING N N 41 
EXH CG1 H6  SING N N 42 
EXH CG1 H7  SING N N 43 
EXH CG1 H8  SING N N 44 
EXH CAE H9  SING N N 45 
EXH CAE H10 SING N N 46 
EXH CAE H11 SING N N 47 
EXH CG2 H12 SING N N 48 
EXH CG2 H13 SING N N 49 
EXH CG2 H14 SING N N 50 
EXH CAQ H15 SING N N 51 
EXH CAQ H16 SING N N 52 
EXH CBC H17 SING N N 53 
EXH OAI H18 SING N N 54 
EXH CBD H19 SING N N 55 
EXH CBF H20 SING N N 56 
EXH NAS H21 SING N N 57 
EXH CAP H22 SING N N 58 
EXH CAP H23 SING N N 59 
EXH CAL H24 SING N N 60 
EXH CAN H25 SING N N 61 
EXH CAK H26 SING N N 62 
EXH CAM H27 SING N N 63 
EXH CAO H28 SING N N 64 
EXH CAB H29 SING N N 65 
EXH CAB H30 SING N N 66 
EXH CAB H31 SING N N 67 
# 
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 
EXH InChI            InChI                1.03  "InChI=1S/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18-,19-,21+/m0/s1" 
EXH InChIKey         InChI                1.03  MNNVXLLCYGGFOQ-VNYTWHDVSA-N                                                                                                                                                                                 
EXH SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C"                                                                                                                             
EXH SMILES           CACTVS               3.385 "CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C"                                                                                                                                 
EXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F"                                                                                                                          
EXH SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F"                                                                                                                                           
# 
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 
EXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-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 
EXH "Create component" 2018-05-03 EBI  
EXH "Initial release"  2018-07-11 RCSB 
# 
