data_QLS # _chem_comp.id QLS _chem_comp.name "methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 Cl F3 N9 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-15 _chem_comp.pdbx_modified_date 2020-01-24 _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 630.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QLS _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 5QTV _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 QLS C13 C1 C 0 1 N N N 37.743 -17.032 28.039 5.052 0.299 -0.094 C13 QLS 1 QLS C18 C2 C 0 1 N N N 39.333 -22.015 27.676 -0.169 0.669 -3.124 C18 QLS 2 QLS C17 C3 C 0 1 N N S 39.763 -20.869 28.613 0.689 1.292 -2.022 C17 QLS 3 QLS C15 C4 C 0 1 N N N 39.031 -18.713 29.422 2.871 0.795 -1.058 C15 QLS 4 QLS C19 C5 C 0 1 N N N 40.141 -23.343 27.893 -0.791 -0.649 -2.661 C19 QLS 5 QLS C20 C6 C 0 1 N N N 40.277 -23.865 29.360 -2.241 -0.723 -3.151 C20 QLS 6 QLS C22 C7 C 0 1 Y N N 41.255 -20.711 28.567 -0.173 1.645 -0.838 C22 QLS 7 QLS C24 C8 C 0 1 Y N N 43.276 -20.640 27.870 -0.835 2.305 1.111 C24 QLS 8 QLS C34 C9 C 0 1 N N N 48.657 -22.042 32.992 -7.491 -0.725 2.517 C34 QLS 9 QLS C27 C10 C 0 1 Y N N 44.409 -21.398 30.092 -3.260 1.461 1.041 C27 QLS 10 QLS CL1 CL1 CL 0 0 N N N 33.865 -14.026 29.614 6.506 -4.622 0.649 CL1 QLS 11 QLS C2 C11 C 0 1 Y N N 36.809 -13.520 26.959 8.314 -1.094 1.155 C2 QLS 12 QLS C3 C12 C 0 1 Y N N 35.695 -13.300 27.762 8.052 -2.450 1.118 C3 QLS 13 QLS C4 C13 C 0 1 Y N N 35.265 -14.300 28.610 6.819 -2.915 0.689 C4 QLS 14 QLS C5 C14 C 0 1 Y N N 35.911 -15.520 28.675 5.840 -2.028 0.294 C5 QLS 15 QLS C6 C15 C 0 1 Y N N 37.032 -15.758 27.868 6.091 -0.653 0.326 C6 QLS 16 QLS C7 C16 C 0 1 Y N N 37.470 -14.745 26.995 7.343 -0.187 0.761 C7 QLS 17 QLS N8 N1 N 0 1 Y N N 38.570 -14.965 26.110 7.607 1.186 0.798 N8 QLS 18 QLS C9 C17 C 0 1 Y N N 38.663 -14.951 24.775 8.112 1.897 1.830 C9 QLS 19 QLS N10 N2 N 0 1 Y N N 39.864 -15.306 24.415 8.202 3.141 1.438 N10 QLS 20 QLS N11 N3 N 0 1 Y N N 40.542 -15.526 25.569 7.789 3.265 0.228 N11 QLS 21 QLS N12 N4 N 0 1 Y N N 39.777 -15.332 26.598 7.409 2.122 -0.232 N12 QLS 22 QLS C14 C18 C 0 1 N N N 38.293 -17.455 29.170 3.907 -0.153 -0.646 C14 QLS 23 QLS O16 O1 O 0 1 N N N 39.683 -18.893 30.461 3.042 1.990 -0.903 O16 QLS 24 QLS N21 N5 N 0 1 N N N 39.013 -19.627 28.426 1.727 0.344 -1.610 N21 QLS 25 QLS N23 N6 N 0 1 Y N N 41.967 -20.465 27.483 0.213 2.204 0.276 N23 QLS 26 QLS C25 C19 C 0 1 Y N N 43.326 -20.975 29.205 -1.907 1.739 0.511 C25 QLS 27 QLS N26 N7 N 0 1 Y N N 42.027 -20.991 29.625 -1.512 1.442 -0.779 N26 QLS 28 QLS C28 C20 C 0 1 Y N N 45.562 -20.617 30.197 -3.806 2.189 2.087 C28 QLS 29 QLS C29 C21 C 0 1 Y N N 46.544 -20.932 31.119 -5.070 1.887 2.551 C29 QLS 30 QLS C30 C22 C 0 1 Y N N 46.397 -22.042 31.951 -5.797 0.853 1.970 C30 QLS 31 QLS C31 C23 C 0 1 Y N N 45.267 -22.851 31.824 -5.253 0.113 0.928 C31 QLS 32 QLS C32 C24 C 0 1 Y N N 44.266 -22.544 30.902 -3.986 0.405 0.462 C32 QLS 33 QLS N33 N8 N 0 1 N N N 47.333 -22.356 32.973 -7.081 0.556 2.440 N33 QLS 34 QLS O35 O2 O 0 1 N N N 49.258 -21.424 32.138 -6.716 -1.627 2.266 O35 QLS 35 QLS O36 O3 O 0 1 N N N 49.216 -22.497 34.129 -8.759 -1.006 2.872 O36 QLS 36 QLS C37 C25 C 0 1 N N N 50.625 -22.195 34.307 -9.131 -2.408 2.934 C37 QLS 37 QLS C38 C26 C 0 1 N N N 41.458 -24.822 29.625 -3.004 -1.822 -2.417 C38 QLS 38 QLS C39 C27 C 0 1 N N R 42.845 -24.165 29.532 -4.052 -1.219 -1.470 C39 QLS 39 QLS N40 N9 N 0 1 N N N 43.139 -23.365 30.720 -3.358 -0.342 -0.531 N40 QLS 40 QLS C41 C28 C 0 1 N N N 43.933 -25.196 29.281 -5.101 -0.446 -2.269 C41 QLS 41 QLS F42 F1 F 0 1 N N N 44.041 -26.082 30.261 -5.639 -1.276 -3.258 F42 QLS 42 QLS F43 F2 F 0 1 N N N 45.136 -24.633 29.149 -6.121 -0.022 -1.411 F43 QLS 43 QLS F44 F3 F 0 1 N N N 43.711 -25.890 28.176 -4.503 0.667 -2.869 F44 QLS 44 QLS H49 H1 H 0 1 N N N 37.825 -17.676 27.176 5.204 1.359 0.044 H49 QLS 45 QLS H53 H2 H 0 1 N N N 39.477 -21.686 26.636 -0.963 1.365 -3.399 H53 QLS 46 QLS H52 H3 H 0 1 N N N 38.267 -22.224 27.850 0.454 0.482 -4.002 H52 QLS 47 QLS H51 H4 H 0 1 N N N 39.530 -21.219 29.629 1.166 2.198 -2.404 H51 QLS 48 QLS H54 H5 H 0 1 N N N 39.646 -24.131 27.306 -0.228 -1.483 -3.081 H54 QLS 49 QLS H55 H6 H 0 1 N N N 41.157 -23.179 27.504 -0.771 -0.708 -1.575 H55 QLS 50 QLS H57 H7 H 0 1 N N N 40.395 -22.992 30.019 -2.712 0.245 -2.997 H57 QLS 51 QLS H56 H8 H 0 1 N N N 39.348 -24.396 29.617 -2.237 -0.943 -4.223 H56 QLS 52 QLS H59 H9 H 0 1 N N N 44.135 -20.531 27.224 -0.814 2.729 2.104 H59 QLS 53 QLS H45 H10 H 0 1 N N N 37.163 -12.737 26.305 9.276 -0.739 1.495 H45 QLS 54 QLS H46 H11 H 0 1 N N N 35.172 -12.356 27.722 8.813 -3.152 1.426 H46 QLS 55 QLS H47 H12 H 0 1 N N N 35.553 -16.287 29.345 4.880 -2.395 -0.041 H47 QLS 56 QLS H48 H13 H 0 1 N N N 37.864 -14.686 24.099 8.390 1.510 2.800 H48 QLS 57 QLS H50 H14 H 0 1 N N N 38.188 -16.795 30.018 3.755 -1.213 -0.784 H50 QLS 58 QLS H58 H15 H 0 1 N N N 38.501 -19.459 27.584 1.590 -0.609 -1.734 H58 QLS 59 QLS H70 H17 H 0 1 N N N 41.709 -21.178 30.555 -2.087 1.174 -1.512 H70 QLS 60 QLS H60 H18 H 0 1 N N N 45.688 -19.759 29.553 -3.241 2.993 2.538 H60 QLS 61 QLS H61 H19 H 0 1 N N N 47.428 -20.316 31.195 -5.496 2.453 3.367 H61 QLS 62 QLS H62 H20 H 0 1 N N N 45.166 -23.727 32.448 -5.821 -0.694 0.488 H62 QLS 63 QLS H63 H21 H 0 1 N N N 46.982 -22.861 33.761 -7.676 1.273 2.711 H63 QLS 64 QLS H65 H22 H 0 1 N N N 50.972 -22.613 35.264 -8.993 -2.864 1.954 H65 QLS 65 QLS H66 H23 H 0 1 N N N 51.202 -22.639 33.482 -8.503 -2.919 3.664 H66 QLS 66 QLS H64 H24 H 0 1 N N N 50.769 -21.104 34.310 -10.176 -2.494 3.231 H64 QLS 67 QLS H68 H25 H 0 1 N N N 41.342 -25.238 30.637 -3.507 -2.462 -3.147 H68 QLS 68 QLS H67 H26 H 0 1 N N N 41.413 -25.636 28.886 -2.304 -2.431 -1.842 H67 QLS 69 QLS H69 H27 H 0 1 N N N 42.826 -23.490 28.663 -4.543 -2.027 -0.918 H69 QLS 70 QLS H71 H28 H 0 1 N N N 42.352 -22.758 30.830 -2.384 -0.324 -0.575 H71 QLS 71 # # 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 QLS N10 C9 DOUB Y N 1 QLS N10 N11 SING Y N 2 QLS C9 N8 SING Y N 3 QLS N11 N12 DOUB Y N 4 QLS N8 N12 SING Y N 5 QLS N8 C7 SING N N 6 QLS C2 C7 DOUB Y N 7 QLS C2 C3 SING Y N 8 QLS C7 C6 SING Y N 9 QLS N23 C24 SING Y N 10 QLS N23 C22 DOUB Y N 11 QLS C18 C19 SING N N 12 QLS C18 C17 SING N N 13 QLS C3 C4 DOUB Y N 14 QLS C6 C13 SING N N 15 QLS C6 C5 DOUB Y N 16 QLS C24 C25 DOUB Y N 17 QLS C19 C20 SING N N 18 QLS C13 C14 DOUB N E 19 QLS F44 C41 SING N N 20 QLS N21 C17 SING N N 21 QLS N21 C15 SING N N 22 QLS C22 C17 SING N N 23 QLS C22 N26 SING Y N 24 QLS C4 C5 SING Y N 25 QLS C4 CL1 SING N N 26 QLS F43 C41 SING N N 27 QLS C14 C15 SING N N 28 QLS C25 N26 SING Y N 29 QLS C25 C27 SING N N 30 QLS C41 C39 SING N N 31 QLS C41 F42 SING N N 32 QLS C20 C38 SING N N 33 QLS C15 O16 DOUB N N 34 QLS C39 C38 SING N N 35 QLS C39 N40 SING N N 36 QLS C27 C28 DOUB Y N 37 QLS C27 C32 SING Y N 38 QLS C28 C29 SING Y N 39 QLS N40 C32 SING N N 40 QLS C32 C31 DOUB Y N 41 QLS C29 C30 DOUB Y N 42 QLS C31 C30 SING Y N 43 QLS C30 N33 SING N N 44 QLS O35 C34 DOUB N N 45 QLS N33 C34 SING N N 46 QLS C34 O36 SING N N 47 QLS O36 C37 SING N N 48 QLS C13 H49 SING N N 49 QLS C18 H53 SING N N 50 QLS C18 H52 SING N N 51 QLS C17 H51 SING N N 52 QLS C19 H54 SING N N 53 QLS C19 H55 SING N N 54 QLS C20 H57 SING N N 55 QLS C20 H56 SING N N 56 QLS C24 H59 SING N N 57 QLS C2 H45 SING N N 58 QLS C3 H46 SING N N 59 QLS C5 H47 SING N N 60 QLS C9 H48 SING N N 61 QLS C14 H50 SING N N 62 QLS N21 H58 SING N N 63 QLS N26 H70 SING N N 64 QLS C28 H60 SING N N 65 QLS C29 H61 SING N N 66 QLS C31 H62 SING N N 67 QLS N33 H63 SING N N 68 QLS C37 H65 SING N N 69 QLS C37 H66 SING N N 70 QLS C37 H64 SING N N 71 QLS C38 H68 SING N N 72 QLS C38 H67 SING N N 73 QLS C39 H69 SING N N 74 QLS N40 H71 SING N N 75 # # 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 QLS SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(F)(F)F)c4cc(Cl)ccc4n5nnnc5" QLS InChI InChI 1.03 "InChI=1S/C28H27ClF3N9O3/c1-44-27(43)35-18-8-9-19-21(13-18)36-24(28(30,31)32)5-3-2-4-20(26-33-14-22(19)38-26)37-25(42)11-6-16-12-17(29)7-10-23(16)41-15-34-39-40-41/h6-15,20,24,36H,2-5H2,1H3,(H,33,38)(H,35,43)(H,37,42)/b11-6+/t20-,24+/m0/s1" QLS InChIKey InChI 1.03 UXHSEEJCQYWDBB-UENHJXRBSA-N QLS SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1" QLS SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(N[CH](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1" QLS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)N[C@H](CCCC[C@@H](c3[nH]c2cn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)C(F)(F)F" QLS SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(CCCCC(c3[nH]c2cn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)C(F)(F)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 QLS "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate" QLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(9~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15-pentaen-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 QLS "Create component" 2019-11-15 RCSB QLS "Initial release" 2020-01-29 RCSB ##