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 #