data_KDQ # _chem_comp.id KDQ _chem_comp.name "(2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 Cl N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-14 _chem_comp.pdbx_modified_date 2019-11-22 _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 479.977 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDQ _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 6ROT _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 KDQ C3 C1 C 0 1 Y N N 13.173 -9.004 22.476 -5.942 1.538 0.180 C3 KDQ 1 KDQ C5 C2 C 0 1 Y N N 11.482 -10.043 23.824 -8.088 0.476 0.083 C5 KDQ 2 KDQ C6 C3 C 0 1 Y N N 11.555 -11.169 23.028 -7.530 -0.695 0.558 C6 KDQ 3 KDQ C21 C4 C 0 1 Y N N 20.891 -15.368 25.286 7.668 -0.909 0.543 C21 KDQ 4 KDQ C9 C5 C 0 1 N N S 17.739 -11.369 20.831 -1.147 -1.171 -1.246 C9 KDQ 5 KDQ C10 C6 C 0 1 N N N 18.594 -11.277 19.562 -1.646 -2.620 -1.419 C10 KDQ 6 KDQ C11 C7 C 0 1 N N N 19.865 -12.036 19.924 -0.350 -3.394 -1.776 C11 KDQ 7 KDQ C8 C8 C 0 1 N N N 12.439 -12.461 21.068 -5.568 -2.032 1.353 C8 KDQ 8 KDQ C2 C9 C 0 1 Y N N 13.243 -10.130 21.660 -5.384 0.364 0.651 C2 KDQ 9 KDQ C7 C10 C 0 1 Y N N 12.422 -11.233 21.940 -6.177 -0.752 0.840 C7 KDQ 10 KDQ C16 C11 C 0 1 Y N N 19.740 -14.868 25.880 7.226 0.122 -0.264 C16 KDQ 11 KDQ C15 C12 C 0 1 N N N 18.591 -15.780 26.218 5.811 0.118 -0.784 C15 KDQ 12 KDQ C13 C13 C 0 1 N N N 17.521 -13.190 22.459 1.104 -0.178 -0.759 C13 KDQ 13 KDQ C12 C14 C 0 1 N N N 19.388 -13.175 20.792 0.703 -2.652 -0.915 C12 KDQ 14 KDQ N1 N1 N 0 1 N N N 18.176 -12.633 21.430 0.293 -1.237 -0.956 N1 KDQ 15 KDQ C20 C15 C 0 1 Y N N 21.899 -14.513 24.868 8.964 -0.902 1.025 C20 KDQ 16 KDQ C19 C16 C 0 1 Y N N 21.772 -13.151 25.045 9.817 0.137 0.700 C19 KDQ 17 KDQ C18 C17 C 0 1 Y N N 20.645 -12.644 25.659 9.374 1.167 -0.108 C18 KDQ 18 KDQ C17 C18 C 0 1 Y N N 19.637 -13.497 26.079 8.080 1.158 -0.594 C17 KDQ 19 KDQ O4 O1 O 0 1 N N N 18.597 -17.070 23.944 4.608 0.234 1.594 O4 KDQ 20 KDQ S S1 S 0 1 N N N 17.687 -16.355 24.787 4.732 0.980 0.391 S KDQ 21 KDQ O3 O2 O 0 1 N N N 16.494 -17.006 25.235 5.033 2.369 0.419 O3 KDQ 22 KDQ N2 N2 N 0 1 N N N 17.202 -15.035 23.948 3.227 0.902 -0.295 N2 KDQ 23 KDQ C14 C19 C 0 1 N N N 18.128 -14.448 22.992 2.567 -0.394 -0.469 C14 KDQ 24 KDQ O2 O3 O 0 1 N N N 16.488 -12.714 22.924 0.657 0.947 -0.815 O2 KDQ 25 KDQ C C20 C 0 1 N N N 16.249 -11.409 20.502 -1.870 -0.509 -0.101 C KDQ 26 KDQ O O4 O 0 1 N N N 15.745 -12.402 19.973 -1.250 -0.126 0.868 O KDQ 27 KDQ N N3 N 0 1 N N N 15.559 -10.302 20.791 -3.206 -0.342 -0.155 N KDQ 28 KDQ C1 C21 C 0 1 N N N 14.150 -10.147 20.452 -3.910 0.301 0.958 C1 KDQ 29 KDQ O1 O5 O 0 1 N N N 13.273 -13.460 21.593 -6.582 -3.032 1.463 O1 KDQ 30 KDQ C4 C22 C 0 1 Y N N 12.298 -8.976 23.539 -7.295 1.595 -0.102 C4 KDQ 31 KDQ CL CL1 CL 0 0 N N N 12.243 -7.563 24.549 -7.998 3.071 -0.686 CL KDQ 32 KDQ H1 H1 H 0 1 N N N 13.805 -8.152 22.275 -5.323 2.411 0.037 H1 KDQ 33 KDQ H2 H2 H 0 1 N N N 10.795 -10.002 24.656 -9.144 0.520 -0.137 H2 KDQ 34 KDQ H3 H3 H 0 1 N N N 10.927 -12.018 23.254 -8.150 -1.566 0.710 H3 KDQ 35 KDQ H4 H4 H 0 1 N N N 21.002 -16.433 25.148 7.001 -1.717 0.801 H4 KDQ 36 KDQ H5 H5 H 0 1 N N N 17.958 -10.520 21.496 -1.314 -0.609 -2.164 H5 KDQ 37 KDQ H6 H6 H 0 1 N N N 18.820 -10.229 19.317 -2.075 -2.994 -0.489 H6 KDQ 38 KDQ H7 H7 H 0 1 N N N 18.084 -11.751 18.710 -2.370 -2.684 -2.231 H7 KDQ 39 KDQ H8 H8 H 0 1 N N N 20.362 -12.417 19.020 -0.426 -4.441 -1.483 H8 KDQ 40 KDQ H9 H9 H 0 1 N N N 20.560 -11.389 20.479 -0.121 -3.303 -2.838 H9 KDQ 41 KDQ H10 H10 H 0 1 N N N 12.802 -12.183 20.068 -4.797 -2.370 0.660 H10 KDQ 42 KDQ H11 H11 H 0 1 N N N 11.416 -12.856 20.989 -5.123 -1.855 2.332 H11 KDQ 43 KDQ H12 H12 H 0 1 N N N 17.895 -15.235 26.872 5.777 0.625 -1.748 H12 KDQ 44 KDQ H13 H13 H 0 1 N N N 18.988 -16.655 26.753 5.471 -0.911 -0.903 H13 KDQ 45 KDQ H14 H14 H 0 1 N N N 19.151 -14.060 20.184 0.685 -3.023 0.109 H14 KDQ 46 KDQ H15 H15 H 0 1 N N N 20.145 -13.440 21.545 1.697 -2.772 -1.345 H15 KDQ 47 KDQ H16 H16 H 0 1 N N N 22.787 -14.915 24.402 9.310 -1.707 1.656 H16 KDQ 48 KDQ H17 H17 H 0 1 N N N 22.551 -12.485 24.705 10.829 0.142 1.077 H17 KDQ 49 KDQ H18 H18 H 0 1 N N N 20.548 -11.579 25.813 10.040 1.979 -0.362 H18 KDQ 50 KDQ H19 H19 H 0 1 N N N 18.762 -13.092 26.566 7.734 1.963 -1.225 H19 KDQ 51 KDQ H20 H20 H 0 1 N N N 16.977 -14.326 24.616 2.782 1.715 -0.582 H20 KDQ 52 KDQ H21 H21 H 0 1 N N N 18.307 -15.153 22.167 2.674 -0.981 0.444 H21 KDQ 53 KDQ H22 H22 H 0 1 N N N 19.081 -14.218 23.491 3.028 -0.928 -1.300 H22 KDQ 54 KDQ H23 H23 H 0 1 N N N 16.027 -9.551 21.258 -3.703 -0.649 -0.930 H23 KDQ 55 KDQ H24 H24 H 0 1 N N N 14.024 -9.200 19.908 -3.524 1.311 1.096 H24 KDQ 56 KDQ H25 H25 H 0 1 N N N 13.853 -10.985 19.804 -3.753 -0.276 1.869 H25 KDQ 57 KDQ H26 H26 H 0 1 N N N 13.260 -14.217 21.020 -6.261 -3.884 1.788 H26 KDQ 58 # # 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 KDQ C10 C11 SING N N 1 KDQ C10 C9 SING N N 2 KDQ C11 C12 SING N N 3 KDQ O C DOUB N N 4 KDQ C1 N SING N N 5 KDQ C1 C2 SING N N 6 KDQ C N SING N N 7 KDQ C C9 SING N N 8 KDQ C12 N1 SING N N 9 KDQ C9 N1 SING N N 10 KDQ C8 O1 SING N N 11 KDQ C8 C7 SING N N 12 KDQ N1 C13 SING N N 13 KDQ C2 C7 DOUB Y N 14 KDQ C2 C3 SING Y N 15 KDQ C7 C6 SING Y N 16 KDQ C13 O2 DOUB N N 17 KDQ C13 C14 SING N N 18 KDQ C3 C4 DOUB Y N 19 KDQ C14 N2 SING N N 20 KDQ C6 C5 DOUB Y N 21 KDQ C4 C5 SING Y N 22 KDQ C4 CL SING N N 23 KDQ O4 S DOUB N N 24 KDQ N2 S SING N N 25 KDQ S O3 DOUB N N 26 KDQ S C15 SING N N 27 KDQ C20 C19 DOUB Y N 28 KDQ C20 C21 SING Y N 29 KDQ C19 C18 SING Y N 30 KDQ C21 C16 DOUB Y N 31 KDQ C18 C17 DOUB Y N 32 KDQ C16 C17 SING Y N 33 KDQ C16 C15 SING N N 34 KDQ C3 H1 SING N N 35 KDQ C5 H2 SING N N 36 KDQ C6 H3 SING N N 37 KDQ C21 H4 SING N N 38 KDQ C9 H5 SING N N 39 KDQ C10 H6 SING N N 40 KDQ C10 H7 SING N N 41 KDQ C11 H8 SING N N 42 KDQ C11 H9 SING N N 43 KDQ C8 H10 SING N N 44 KDQ C8 H11 SING N N 45 KDQ C15 H12 SING N N 46 KDQ C15 H13 SING N N 47 KDQ C12 H14 SING N N 48 KDQ C12 H15 SING N N 49 KDQ C20 H16 SING N N 50 KDQ C19 H17 SING N N 51 KDQ C18 H18 SING N N 52 KDQ C17 H19 SING N N 53 KDQ N2 H20 SING N N 54 KDQ C14 H21 SING N N 55 KDQ C14 H22 SING N N 56 KDQ N H23 SING N N 57 KDQ C1 H24 SING N N 58 KDQ C1 H25 SING N N 59 KDQ O1 H26 SING N N 60 # # 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 KDQ InChI InChI 1.03 "InChI=1S/C22H26ClN3O5S/c23-19-9-8-17(14-27)18(11-19)12-24-22(29)20-7-4-10-26(20)21(28)13-25-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,25,27H,4,7,10,12-15H2,(H,24,29)/t20-/m0/s1" KDQ InChIKey InChI 1.03 ZWZCPMJCUATTCO-FQEVSTJZSA-N KDQ SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3" KDQ SMILES CACTVS 3.385 "OCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3" KDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CO)Cl" KDQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3cc(ccc3CO)Cl" # _pdbx_chem_comp_identifier.comp_id KDQ _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})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]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 KDQ "Create component" 2019-05-14 EBI KDQ "Initial release" 2019-11-27 RCSB ##