data_JQT # _chem_comp.id JQT _chem_comp.name "(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H33 Cl N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-20 _chem_comp.pdbx_modified_date 2019-03-29 _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 641.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQT _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 6R3K _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 JQT C02 C1 C 0 1 N N N -2.709 18.534 -28.273 -3.677 5.915 -1.997 C02 JQT 1 JQT C03 C2 C 0 1 Y N N -1.947 17.532 -27.285 -3.478 5.069 -0.859 C03 JQT 2 JQT C04 C3 C 0 1 Y N N -0.587 17.721 -27.047 -3.911 5.478 0.404 C04 JQT 3 JQT C05 C4 C 0 1 Y N N 0.142 16.896 -26.236 -3.716 4.658 1.496 C05 JQT 4 JQT C06 C5 C 0 1 Y N N -0.408 15.853 -25.595 -3.093 3.433 1.342 C06 JQT 5 JQT C07 C6 C 0 1 Y N N -1.735 15.674 -25.788 -2.660 3.021 0.094 C07 JQT 6 JQT C08 C7 C 0 1 Y N N -2.476 16.504 -26.637 -2.855 3.828 -1.008 C08 JQT 7 JQT C09 C8 C 0 1 N N N -2.361 14.520 -25.085 -1.982 1.685 -0.064 C09 JQT 8 JQT C11 C9 C 0 1 Y N N -1.724 12.280 -24.563 -2.513 -0.590 -0.506 C11 JQT 9 JQT C12 C10 C 0 1 Y N N -0.723 11.250 -24.603 -3.411 -1.612 -0.779 C12 JQT 10 JQT C13 C11 C 0 1 Y N N -0.983 10.069 -23.964 -2.955 -2.905 -0.957 C13 JQT 11 JQT C14 C12 C 0 1 Y N N -2.162 9.814 -23.273 -1.604 -3.182 -0.865 C14 JQT 12 JQT C15 C13 C 0 1 Y N N -3.159 10.845 -23.234 -0.702 -2.162 -0.592 C15 JQT 13 JQT C16 C14 C 0 1 Y N N -2.914 12.075 -23.895 -1.157 -0.865 -0.413 C16 JQT 14 JQT C18 C15 C 0 1 N N N -5.395 11.412 -23.031 1.497 -1.337 -0.218 C18 JQT 15 JQT C19 C16 C 0 1 Y N N -6.666 10.916 -22.306 2.920 -1.827 -0.154 C19 JQT 16 JQT C20 C17 C 0 1 Y N N -7.967 11.162 -22.755 3.943 -0.940 0.114 C20 JQT 17 JQT C21 C18 C 0 1 Y N N -9.047 10.625 -22.082 5.259 -1.395 0.172 C21 JQT 18 JQT C22 C19 C 0 1 Y N N -8.787 9.895 -20.993 5.534 -2.744 -0.041 C22 JQT 19 JQT C23 C20 C 0 1 Y N N -7.548 9.624 -20.526 4.503 -3.623 -0.308 C23 JQT 20 JQT C24 C21 C 0 1 Y N N -6.482 10.144 -21.200 3.199 -3.167 -0.360 C24 JQT 21 JQT C25 C22 C 0 1 Y N N -10.402 10.790 -22.381 6.363 -0.446 0.459 C25 JQT 22 JQT C26 C23 C 0 1 Y N N -10.996 10.418 -23.615 6.336 0.325 1.620 C26 JQT 23 JQT C27 C24 C 0 1 Y N N -12.335 10.615 -23.823 7.363 1.207 1.885 C27 JQT 24 JQT C28 C25 C 0 1 Y N N -13.064 11.139 -22.838 8.424 1.332 0.998 C28 JQT 25 JQT C29 C26 C 0 1 Y N N -12.518 11.502 -21.601 8.456 0.562 -0.160 C29 JQT 26 JQT C30 C27 C 0 1 Y N N -11.187 11.337 -21.412 7.430 -0.328 -0.428 C30 JQT 27 JQT C32 C28 C 0 1 N N N -15.191 11.653 -21.943 10.650 2.044 0.558 C32 JQT 28 JQT C33 C29 C 0 1 N N N -14.528 12.509 -20.930 10.316 1.832 -0.924 C33 JQT 29 JQT C35 C30 C 0 1 N N N -8.255 11.993 -23.968 3.637 0.518 0.342 C35 JQT 30 JQT C36 C31 C 0 1 N N N 0.619 11.396 -25.388 -4.884 -1.313 -0.880 C36 JQT 31 JQT C38 C32 C 0 1 N N N 1.063 9.633 -26.578 -5.573 -2.473 1.136 C38 JQT 32 JQT C39 C33 C 0 1 N N R 0.661 9.367 -27.834 -7.053 -2.641 1.537 C39 JQT 33 JQT C40 C34 C 0 1 N N N -0.137 10.591 -28.281 -7.572 -1.180 1.583 C40 JQT 34 JQT C41 C35 C 0 1 N N S 0.613 11.391 -27.604 -6.783 -0.531 0.418 C41 JQT 35 JQT C42 C36 C 0 1 N N N 0.354 12.861 -28.129 -6.667 0.956 0.627 C42 JQT 36 JQT N01 N1 N 0 1 N N N -3.179 19.272 -29.023 -3.835 6.587 -2.899 N01 JQT 37 JQT N37 N2 N 0 1 N N N 0.361 10.875 -26.247 -5.448 -1.164 0.468 N37 JQT 38 JQT O10 O1 O 0 1 N N N -1.460 13.462 -25.222 -2.962 0.682 -0.336 O10 JQT 39 JQT O17 O2 O 0 1 N N N -4.325 10.670 -22.578 0.627 -2.435 -0.501 O17 JQT 40 JQT O31 O3 O 0 1 N N N -14.378 11.339 -22.956 9.422 2.214 1.275 O31 JQT 41 JQT O34 O4 O 0 1 N N N -13.364 12.004 -20.616 9.493 0.666 -1.036 O34 JQT 42 JQT O43 O5 O 0 1 N N N 1.836 9.360 -28.716 -7.760 -3.401 0.554 O43 JQT 43 JQT O44 O6 O 0 1 N N N 1.011 13.771 -27.811 -7.773 1.715 0.682 O44 JQT 44 JQT O45 O7 O 0 1 N N N -0.454 13.094 -29.057 -5.578 1.467 0.746 O45 JQT 45 JQT CL CL1 CL 0 0 N N N -2.275 8.266 -22.496 -1.034 -4.806 -1.089 CL JQT 46 JQT H1 H1 H 0 1 N N N -0.089 18.553 -27.522 -4.397 6.435 0.525 H1 JQT 47 JQT H2 H2 H 0 1 N N N 1.196 17.090 -26.107 -4.051 4.973 2.473 H2 JQT 48 JQT H3 H3 H 0 1 N N N 0.173 15.197 -24.964 -2.942 2.795 2.201 H3 JQT 49 JQT H4 H4 H 0 1 N N N -3.528 16.297 -26.770 -2.521 3.503 -1.982 H4 JQT 50 JQT H5 H5 H 0 1 N N N -2.516 14.757 -24.022 -1.272 1.733 -0.890 H5 JQT 51 JQT H6 H6 H 0 1 N N N -3.325 14.265 -25.549 -1.452 1.436 0.856 H6 JQT 52 JQT H7 H7 H 0 1 N N N -0.232 9.293 -23.998 -3.655 -3.699 -1.169 H7 JQT 53 JQT H8 H8 H 0 1 N N N -3.661 12.854 -23.876 -0.458 -0.070 -0.201 H8 JQT 54 JQT H9 H9 H 0 1 N N N -5.231 12.477 -22.809 1.222 -0.893 0.740 H9 JQT 55 JQT H10 H10 H 0 1 N N N -5.509 11.277 -24.117 1.405 -0.588 -1.004 H10 JQT 56 JQT H11 H11 H 0 1 N N N -9.627 9.493 -20.447 6.552 -3.102 0.003 H11 JQT 57 JQT H12 H12 H 0 1 N N N -7.406 9.014 -19.646 4.716 -4.669 -0.473 H12 JQT 58 JQT H13 H13 H 0 1 N N N -5.480 9.941 -20.852 2.395 -3.858 -0.565 H13 JQT 59 JQT H14 H14 H 0 1 N N N -10.390 9.978 -24.393 5.512 0.231 2.312 H14 JQT 60 JQT H15 H15 H 0 1 N N N -12.791 10.351 -24.766 7.340 1.804 2.784 H15 JQT 61 JQT H16 H16 H 0 1 N N N -10.741 11.644 -20.478 7.456 -0.928 -1.325 H16 JQT 62 JQT H17 H17 H 0 1 N N N -16.063 12.191 -22.344 11.182 1.173 0.943 H17 JQT 63 JQT H18 H18 H 0 1 N N N -15.524 10.724 -21.457 11.270 2.933 0.672 H18 JQT 64 JQT H19 H19 H 0 1 N N N -14.389 13.520 -21.341 9.779 2.700 -1.308 H19 JQT 65 JQT H20 H20 H 0 1 N N N -15.157 12.563 -20.029 11.236 1.689 -1.492 H20 JQT 66 JQT H21 H21 H 0 1 N N N -8.277 11.348 -24.858 3.541 0.705 1.411 H21 JQT 67 JQT H22 H22 H 0 1 N N N -9.230 12.488 -23.850 4.446 1.126 -0.062 H22 JQT 68 JQT H23 H23 H 0 1 N N N -7.469 12.754 -24.086 2.704 0.776 -0.158 H23 JQT 69 JQT H24 H24 H 0 1 N N N 1.461 10.926 -24.858 -5.030 -0.388 -1.439 H24 JQT 70 JQT H25 H25 H 0 1 N N N 0.861 12.448 -25.600 -5.387 -2.132 -1.395 H25 JQT 71 JQT H26 H26 H 0 1 N N N 0.772 8.823 -25.893 -4.943 -2.497 2.025 H26 JQT 72 JQT H27 H27 H 0 1 N N N 2.153 9.775 -26.536 -5.278 -3.268 0.451 H27 JQT 73 JQT H28 H28 H 0 1 N N N 0.066 8.447 -27.932 -7.136 -3.111 2.517 H28 JQT 74 JQT H29 H29 H 0 1 N N N -0.102 10.767 -29.366 -8.645 -1.140 1.397 H29 JQT 75 JQT H30 H30 H 0 1 N N N -1.184 10.580 -27.945 -7.324 -0.707 2.533 H30 JQT 76 JQT H31 H31 H 0 1 N N N 1.668 11.178 -27.833 -7.268 -0.745 -0.534 H31 JQT 77 JQT H33 H33 H 0 1 N N N 2.390 8.620 -28.500 -7.423 -4.300 0.435 H33 JQT 78 JQT H34 H34 H 0 1 N N N 0.786 14.525 -28.343 -7.648 2.664 0.818 H34 JQT 79 # # 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 JQT O45 C42 DOUB N N 1 JQT N01 C02 TRIP N N 2 JQT O43 C39 SING N N 3 JQT C40 C39 SING N N 4 JQT C40 C41 SING N N 5 JQT C02 C03 SING N N 6 JQT C42 O44 SING N N 7 JQT C42 C41 SING N N 8 JQT C39 C38 SING N N 9 JQT C41 N37 SING N N 10 JQT C03 C04 DOUB Y N 11 JQT C03 C08 SING Y N 12 JQT C04 C05 SING Y N 13 JQT C08 C07 DOUB Y N 14 JQT C38 N37 SING N N 15 JQT N37 C36 SING N N 16 JQT C05 C06 DOUB Y N 17 JQT C07 C06 SING Y N 18 JQT C07 C09 SING N N 19 JQT C36 C12 SING N N 20 JQT O10 C09 SING N N 21 JQT O10 C11 SING N N 22 JQT C12 C11 DOUB Y N 23 JQT C12 C13 SING Y N 24 JQT C11 C16 SING Y N 25 JQT C35 C20 SING N N 26 JQT C13 C14 DOUB Y N 27 JQT C16 C15 DOUB Y N 28 JQT C27 C26 DOUB Y N 29 JQT C27 C28 SING Y N 30 JQT C26 C25 SING Y N 31 JQT C14 C15 SING Y N 32 JQT C14 CL SING N N 33 JQT C15 O17 SING N N 34 JQT C18 O17 SING N N 35 JQT C18 C19 SING N N 36 JQT O31 C28 SING N N 37 JQT O31 C32 SING N N 38 JQT C28 C29 DOUB Y N 39 JQT C20 C19 DOUB Y N 40 JQT C20 C21 SING Y N 41 JQT C25 C21 SING N N 42 JQT C25 C30 DOUB Y N 43 JQT C19 C24 SING Y N 44 JQT C21 C22 DOUB Y N 45 JQT C32 C33 SING N N 46 JQT C29 C30 SING Y N 47 JQT C29 O34 SING N N 48 JQT C24 C23 DOUB Y N 49 JQT C22 C23 SING Y N 50 JQT C33 O34 SING N N 51 JQT C04 H1 SING N N 52 JQT C05 H2 SING N N 53 JQT C06 H3 SING N N 54 JQT C08 H4 SING N N 55 JQT C09 H5 SING N N 56 JQT C09 H6 SING N N 57 JQT C13 H7 SING N N 58 JQT C16 H8 SING N N 59 JQT C18 H9 SING N N 60 JQT C18 H10 SING N N 61 JQT C22 H11 SING N N 62 JQT C23 H12 SING N N 63 JQT C24 H13 SING N N 64 JQT C26 H14 SING N N 65 JQT C27 H15 SING N N 66 JQT C30 H16 SING N N 67 JQT C32 H17 SING N N 68 JQT C32 H18 SING N N 69 JQT C33 H19 SING N N 70 JQT C33 H20 SING N N 71 JQT C35 H21 SING N N 72 JQT C35 H22 SING N N 73 JQT C35 H23 SING N N 74 JQT C36 H24 SING N N 75 JQT C36 H25 SING N N 76 JQT C38 H26 SING N N 77 JQT C38 H27 SING N N 78 JQT C39 H28 SING N N 79 JQT C40 H29 SING N N 80 JQT C40 H30 SING N N 81 JQT C41 H31 SING N N 82 JQT O43 H33 SING N N 83 JQT O44 H34 SING N N 84 # # 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 JQT InChI InChI 1.03 "InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31+/m1/s1" JQT InChIKey InChI 1.03 QBXVXKRWOVBUDB-MVSFAKPFSA-N JQT SMILES_CANONICAL CACTVS 3.385 "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5" JQT SMILES CACTVS 3.385 "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5" JQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6)C#N" JQT SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C#N" # _pdbx_chem_comp_identifier.comp_id JQT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic 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 JQT "Create component" 2019-03-20 RCSB JQT "Initial release" 2019-04-03 RCSB ##