data_QEY # _chem_comp.id QEY _chem_comp.name "methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 Cl F N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-18 _chem_comp.pdbx_modified_date 2019-12-20 _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 606.047 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QEY _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 5QTT _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 QEY C18 C1 C 0 1 N N N 43.107 -24.202 29.833 -3.944 -2.478 -0.554 C18 QEY 1 QEY C17 C2 C 0 1 Y N N 42.587 -21.141 29.030 -2.096 -1.094 0.337 C17 QEY 2 QEY C16 C3 C 0 1 Y N N 43.956 -21.180 28.780 -2.967 -0.383 1.164 C16 QEY 3 QEY C15 C4 C 0 1 Y N N 44.375 -20.966 27.466 -2.595 -0.197 2.506 C15 QEY 4 QEY C19 C5 C 0 1 N N N 49.031 -22.027 32.994 -7.953 3.319 -0.424 C19 QEY 5 QEY C22 C6 C 0 1 N N N 50.887 -22.075 34.461 -9.156 5.364 -0.683 C22 QEY 6 QEY C23 C7 C 0 1 N N N 39.750 -22.531 27.572 -0.210 -3.850 0.153 C23 QEY 7 QEY C24 C8 C 0 1 N N N 40.526 -23.763 28.037 -1.094 -4.365 -0.984 C24 QEY 8 QEY C11 C9 C 0 1 N N S 40.222 -21.209 28.182 0.029 -2.349 -0.027 C11 QEY 9 QEY C34 C10 C 0 1 Y N N 35.325 -15.027 28.432 7.688 0.804 -0.185 C34 QEY 10 QEY C33 C11 C 0 1 Y N N 34.673 -13.855 28.746 8.733 1.693 -0.370 C33 QEY 11 QEY CL1 CL1 CL 0 0 N N N 33.332 -13.884 29.847 10.319 1.101 -0.756 CL1 QEY 12 QEY C2 C12 C 0 1 Y N N 44.698 -22.570 30.789 -4.898 -0.295 -0.467 C2 QEY 13 QEY C3 C13 C 0 1 Y N N 44.925 -21.533 29.855 -4.249 0.176 0.681 C3 QEY 14 QEY C4 C14 C 0 1 Y N N 46.142 -20.847 29.907 -4.842 1.198 1.434 C4 QEY 15 QEY C5 C15 C 0 1 Y N N 47.105 -21.175 30.844 -6.009 1.789 1.008 C5 QEY 16 QEY C6 C16 C 0 1 Y N N 46.864 -22.180 31.783 -6.613 1.370 -0.173 C6 QEY 17 QEY C7 C17 C 0 1 Y N N 45.667 -22.895 31.734 -6.058 0.332 -0.904 C7 QEY 18 QEY N8 N1 N 0 1 N N N 43.484 -23.310 30.781 -4.429 -1.394 -1.193 N8 QEY 19 QEY N9 N2 N 0 1 N N N 47.769 -22.500 32.826 -7.779 1.997 -0.622 N9 QEY 20 QEY C10 C18 C 0 1 Y N N 41.700 -20.954 27.981 -0.917 -1.582 0.860 C10 QEY 21 QEY N12 N3 N 0 1 N N N 39.468 -20.098 27.624 1.411 -2.027 0.338 N12 QEY 22 QEY N13 N4 N 0 1 Y N N 42.100 -20.727 26.718 -0.604 -1.384 2.127 N13 QEY 23 QEY C14 C19 C 0 1 Y N N 43.425 -20.749 26.484 -1.397 -0.719 2.945 C14 QEY 24 QEY O20 O1 O 0 1 N N N 49.642 -21.331 32.214 -7.135 3.950 0.214 O20 QEY 25 QEY O21 O2 O 0 1 N N N 49.535 -22.493 34.146 -9.033 3.939 -0.935 O21 QEY 26 QEY C25 C20 C 0 1 N N N 40.587 -23.968 29.562 -2.532 -4.516 -0.485 C25 QEY 27 QEY C26 C21 C 0 1 N N R 41.750 -24.848 30.056 -3.464 -3.665 -1.350 C26 QEY 28 QEY O27 O3 O 0 1 N N N 43.781 -24.435 28.832 -3.889 -2.497 0.658 O27 QEY 29 QEY C28 C22 C 0 1 N N N 41.706 -26.240 29.423 -4.665 -4.506 -1.786 C28 QEY 30 QEY C29 C23 C 0 1 N N N 39.225 -18.986 28.329 2.010 -0.940 -0.186 C29 QEY 31 QEY O30 O4 O 0 1 N N N 39.742 -18.741 29.416 1.403 -0.225 -0.961 O30 QEY 32 QEY C31 C24 C 0 1 Y N N 36.249 -12.631 27.419 7.252 3.529 0.060 C31 QEY 33 QEY C32 C25 C 0 1 Y N N 35.116 -12.651 28.224 8.514 3.054 -0.248 C32 QEY 34 QEY C35 C26 C 0 1 Y N N 36.440 -15.005 27.619 6.418 1.281 0.118 C35 QEY 35 QEY C36 C27 C 0 1 Y N N 36.931 -13.803 27.122 6.203 2.648 0.235 C36 QEY 36 QEY N37 N5 N 0 1 Y N N 37.144 -16.213 27.430 5.357 0.384 0.306 N37 QEY 37 QEY C38 C28 C 0 1 Y N N 37.913 -16.879 28.331 4.141 0.466 -0.278 C38 QEY 38 QEY C39 C29 C 0 1 Y N N 38.335 -18.034 27.707 3.394 -0.617 0.179 C39 QEY 39 QEY C40 C30 C 0 1 Y N N 37.731 -17.989 26.434 4.224 -1.348 1.062 C40 QEY 40 QEY N41 N6 N 0 1 Y N N 37.027 -16.892 26.251 5.380 -0.750 1.124 N41 QEY 41 QEY N42 N7 N 0 1 N N N 38.124 -16.456 29.612 3.719 1.440 -1.160 N42 QEY 42 QEY F43 F1 F 0 1 N N N 34.939 -16.176 29.007 7.901 -0.525 -0.305 F43 QEY 43 QEY H53 H1 H 0 1 N N N 42.217 -21.256 30.038 -2.342 -1.260 -0.701 H53 QEY 44 QEY H52 H2 H 0 1 N N N 45.426 -20.970 27.219 -3.238 0.345 3.183 H52 QEY 45 QEY H54 H3 H 0 1 N N N 51.193 -22.515 35.422 -10.068 5.738 -1.148 H54 QEY 46 QEY H55 H4 H 0 1 N N N 51.570 -22.415 33.668 -9.197 5.541 0.392 H55 QEY 47 QEY H56 H5 H 0 1 N N N 50.924 -20.978 34.532 -8.294 5.883 -1.103 H56 QEY 48 QEY H57 H6 H 0 1 N N N 39.847 -22.458 26.479 -0.706 -4.027 1.107 H57 QEY 49 QEY H58 H7 H 0 1 N N N 38.692 -22.672 27.838 0.745 -4.374 0.138 H58 QEY 50 QEY H59 H8 H 0 1 N N N 40.051 -24.651 27.594 -1.069 -3.658 -1.813 H59 QEY 51 QEY H60 H9 H 0 1 N N N 41.557 -23.675 27.665 -0.723 -5.333 -1.322 H60 QEY 52 QEY H49 H10 H 0 1 N N N 40.032 -21.254 29.264 -0.146 -2.076 -1.067 H49 QEY 53 QEY H44 H11 H 0 1 N N N 46.333 -20.049 29.205 -4.381 1.523 2.355 H44 QEY 54 QEY H45 H12 H 0 1 N N N 48.049 -20.651 30.849 -6.457 2.580 1.592 H45 QEY 55 QEY H46 H13 H 0 1 N N N 45.492 -23.702 32.430 -6.531 0.008 -1.819 H46 QEY 56 QEY H47 H14 H 0 1 N N N 42.853 -23.159 31.542 -4.453 -1.376 -2.162 H47 QEY 57 QEY H48 H15 H 0 1 N N N 47.442 -23.146 33.515 -8.463 1.480 -1.076 H48 QEY 58 QEY H50 H16 H 0 1 N N N 39.122 -20.166 26.688 1.894 -2.597 0.956 H50 QEY 59 QEY H51 H17 H 0 1 N N N 43.766 -20.588 25.472 -1.103 -0.580 3.975 H51 QEY 60 QEY H61 H18 H 0 1 N N N 40.682 -22.980 30.035 -2.832 -5.562 -0.549 H61 QEY 61 QEY H62 H19 H 0 1 N N N 39.645 -24.438 29.881 -2.594 -4.184 0.551 H62 QEY 62 QEY H63 H20 H 0 1 N N N 41.621 -24.978 31.141 -2.924 -3.317 -2.231 H63 QEY 63 QEY H65 H21 H 0 1 N N N 42.549 -26.840 29.797 -5.329 -3.899 -2.403 H65 QEY 64 QEY H66 H22 H 0 1 N N N 40.759 -26.733 29.687 -4.318 -5.364 -2.362 H66 QEY 65 QEY H64 H23 H 0 1 N N N 41.779 -26.148 28.329 -5.204 -4.854 -0.905 H64 QEY 66 QEY H67 H24 H 0 1 N N N 36.603 -11.692 27.020 7.085 4.592 0.154 H67 QEY 67 QEY H68 H25 H 0 1 N N N 34.586 -11.735 28.441 9.330 3.746 -0.393 H68 QEY 68 QEY H69 H26 H 0 1 N N N 37.825 -13.782 26.517 5.219 3.021 0.475 H69 QEY 69 QEY H70 H27 H 0 1 N N N 37.834 -18.767 25.692 3.948 -2.249 1.591 H70 QEY 70 QEY H71 H28 H 0 1 N N N 38.720 -17.105 30.084 4.293 2.195 -1.360 H71 QEY 71 QEY H72 H29 H 0 1 N N N 38.557 -15.555 29.598 2.848 1.369 -1.580 H72 QEY 72 # # 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 QEY N41 C40 DOUB Y N 1 QEY N41 N37 SING Y N 2 QEY C40 C39 SING Y N 3 QEY C14 N13 DOUB Y N 4 QEY C14 C15 SING Y N 5 QEY N13 C10 SING Y N 6 QEY C36 C31 DOUB Y N 7 QEY C36 C35 SING Y N 8 QEY C31 C32 SING Y N 9 QEY N37 C35 SING N N 10 QEY N37 C38 SING Y N 11 QEY C15 C16 DOUB Y N 12 QEY C23 C24 SING N N 13 QEY C23 C11 SING N N 14 QEY C35 C34 DOUB Y N 15 QEY N12 C11 SING N N 16 QEY N12 C29 SING N N 17 QEY C39 C29 SING N N 18 QEY C39 C38 DOUB Y N 19 QEY C10 C11 SING N N 20 QEY C10 C17 DOUB Y N 21 QEY C24 C25 SING N N 22 QEY C32 C33 DOUB Y N 23 QEY C29 O30 DOUB N N 24 QEY C38 N42 SING N N 25 QEY C34 C33 SING Y N 26 QEY C34 F43 SING N N 27 QEY C33 CL1 SING N N 28 QEY C16 C17 SING Y N 29 QEY C16 C3 SING N N 30 QEY O27 C18 DOUB N N 31 QEY C28 C26 SING N N 32 QEY C25 C26 SING N N 33 QEY C18 C26 SING N N 34 QEY C18 N8 SING N N 35 QEY C3 C4 DOUB Y N 36 QEY C3 C2 SING Y N 37 QEY C4 C5 SING Y N 38 QEY N8 C2 SING N N 39 QEY C2 C7 DOUB Y N 40 QEY C5 C6 DOUB Y N 41 QEY C7 C6 SING Y N 42 QEY C6 N9 SING N N 43 QEY O20 C19 DOUB N N 44 QEY N9 C19 SING N N 45 QEY C19 O21 SING N N 46 QEY O21 C22 SING N N 47 QEY C17 H53 SING N N 48 QEY C15 H52 SING N N 49 QEY C22 H54 SING N N 50 QEY C22 H55 SING N N 51 QEY C22 H56 SING N N 52 QEY C23 H57 SING N N 53 QEY C23 H58 SING N N 54 QEY C24 H59 SING N N 55 QEY C24 H60 SING N N 56 QEY C11 H49 SING N N 57 QEY C4 H44 SING N N 58 QEY C5 H45 SING N N 59 QEY C7 H46 SING N N 60 QEY N8 H47 SING N N 61 QEY N9 H48 SING N N 62 QEY N12 H50 SING N N 63 QEY C14 H51 SING N N 64 QEY C25 H61 SING N N 65 QEY C25 H62 SING N N 66 QEY C26 H63 SING N N 67 QEY C28 H65 SING N N 68 QEY C28 H66 SING N N 69 QEY C28 H64 SING N N 70 QEY C31 H67 SING N N 71 QEY C32 H68 SING N N 72 QEY C36 H69 SING N N 73 QEY C40 H70 SING N N 74 QEY N42 H71 SING N N 75 QEY N42 H72 SING N N 76 # # 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 QEY SMILES ACDLabs 12.01 "C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O" QEY InChI InChI 1.03 "InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1" QEY InChIKey InChI 1.03 FRTBNFJMPWNSKM-ZHRRBRCNSA-N QEY SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1" QEY SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1" QEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl" QEY SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl" # # 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 QEY "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate" QEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(10~{R},14~{S})-14-[[5-azanyl-1-(3-chloranyl-2-fluoranyl-phenyl)pyrazol-4-yl]carbonylamino]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-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 QEY "Create component" 2019-10-18 RCSB QEY "Initial release" 2019-12-25 RCSB ##