data_QRY # _chem_comp.id QRY _chem_comp.name "4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-13 _chem_comp.pdbx_modified_date 2020-03-27 _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 433.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QRY _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 6V8B _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 QRY C4 C1 C 0 1 Y N N 33.595 11.274 -19.046 -3.065 0.444 1.111 C4 QRY 1 QRY C14 C2 C 0 1 Y N N 34.697 7.176 -11.015 7.372 1.975 1.034 C14 QRY 2 QRY C5 C3 C 0 1 N N N 32.731 10.138 -19.543 -1.688 0.414 1.723 C5 QRY 3 QRY C6 C4 C 0 1 N N N 31.832 9.580 -18.437 -0.655 0.100 0.639 C6 QRY 4 QRY C11 C5 C 0 1 Y N N 32.034 6.911 -11.651 6.060 1.126 -1.265 C11 QRY 5 QRY C7 C6 C 0 1 N N R 31.770 9.059 -15.993 1.707 -0.230 0.222 C7 QRY 6 QRY C8 C7 C 0 1 N N N 32.656 8.676 -14.808 3.035 0.328 0.666 C8 QRY 7 QRY C9 C8 C 0 1 Y N N 32.098 7.969 -13.678 4.063 0.551 -0.284 C9 QRY 8 QRY C10 C9 C 0 1 Y N N 30.815 7.541 -13.404 4.003 0.312 -1.640 C10 QRY 9 QRY C12 C10 C 0 1 Y N N 32.481 6.386 -10.443 7.366 1.599 -1.339 C12 QRY 10 QRY C13 C11 C 0 1 Y N N 33.819 6.531 -10.145 8.013 2.014 -0.195 C13 QRY 11 QRY N1 N1 N 0 1 N N N 35.269 15.887 -17.021 -8.271 0.878 0.488 N1 QRY 12 QRY N2 N2 N 0 1 N N N 32.578 9.263 -17.207 0.687 0.070 1.235 N2 QRY 13 QRY C3 C12 C 0 1 Y N N 33.033 12.371 -18.414 -3.821 -0.712 1.051 C3 QRY 14 QRY N3 N3 N 0 1 Y N N 30.771 6.918 -12.205 5.174 0.654 -2.212 N3 QRY 15 QRY S1 S1 S 0 1 N N N 36.202 14.681 -17.518 -7.201 0.536 -0.728 S1 QRY 16 QRY O1 O1 O 0 1 N N N 36.962 15.170 -18.629 -7.482 -0.792 -1.149 O1 QRY 17 QRY O2 O2 O 0 1 N N N 36.901 14.185 -16.371 -7.223 1.651 -1.608 O2 QRY 18 QRY C1 C13 C 0 1 Y N N 35.186 13.361 -18.112 -5.591 0.500 -0.012 C1 QRY 19 QRY C2 C14 C 0 1 Y N N 33.814 13.411 -17.946 -5.083 -0.684 0.489 C2 QRY 20 QRY O3 O3 O 0 1 N N N 33.832 8.970 -14.814 3.224 0.585 1.837 O3 QRY 21 QRY C15 C15 C 0 1 Y N N 34.255 7.694 -12.211 6.076 1.515 1.127 C15 QRY 22 QRY C16 C16 C 0 1 Y N N 32.902 7.566 -12.548 5.412 1.088 -0.020 C16 QRY 23 QRY C17 C17 C 0 1 Y N N 30.975 10.313 -15.654 1.821 -1.722 0.049 C17 QRY 24 QRY C18 C18 C 0 1 Y N N 29.600 10.347 -15.819 1.756 -2.553 1.153 C18 QRY 25 QRY C19 C19 C 0 1 Y N N 28.878 11.494 -15.527 1.860 -3.922 0.995 C19 QRY 26 QRY C20 C20 C 0 1 Y N N 29.525 12.619 -15.075 2.030 -4.461 -0.267 C20 QRY 27 QRY C21 C21 C 0 1 Y N N 30.889 12.599 -14.908 2.095 -3.631 -1.370 C21 QRY 28 QRY C22 C22 C 0 1 Y N N 31.615 11.453 -15.194 1.986 -2.262 -1.212 C22 QRY 29 QRY C23 C23 C 0 1 Y N N 34.971 11.246 -19.202 -3.575 1.629 0.614 C23 QRY 30 QRY C24 C24 C 0 1 Y N N 35.769 12.275 -18.740 -4.840 1.658 0.058 C24 QRY 31 QRY H1 H1 H 0 1 N N N 35.739 7.270 -10.747 7.891 2.303 1.922 H1 QRY 32 QRY H2 H2 H 0 1 N N N 32.098 10.505 -20.364 -1.466 1.384 2.166 H2 QRY 33 QRY H3 H3 H 0 1 N N N 33.381 9.332 -19.913 -1.651 -0.356 2.494 H3 QRY 34 QRY H4 H4 H 0 1 N N N 31.061 10.328 -18.199 -0.877 -0.871 0.196 H4 QRY 35 QRY H5 H5 H 0 1 N N N 31.351 8.661 -18.804 -0.693 0.868 -0.133 H5 QRY 36 QRY H6 H6 H 0 1 N N N 31.060 8.238 -16.171 1.421 0.225 -0.727 H6 QRY 37 QRY H7 H7 H 0 1 N N N 29.966 7.684 -14.056 3.147 -0.085 -2.165 H7 QRY 38 QRY H8 H8 H 0 1 N N N 31.806 5.884 -9.765 7.872 1.642 -2.292 H8 QRY 39 QRY H9 H9 H 0 1 N N N 34.197 6.135 -9.214 9.030 2.373 -0.256 H9 QRY 40 QRY H10 H10 H 0 1 N N N 34.719 15.585 -16.242 -8.671 0.157 0.999 H10 QRY 41 QRY H11 H11 H 0 1 N N N 35.841 16.659 -16.745 -8.498 1.799 0.690 H11 QRY 42 QRY H12 H12 H 0 1 N N N 33.098 8.425 -17.372 0.891 0.937 1.709 H12 QRY 43 QRY H14 H14 H 0 1 N N N 31.962 12.415 -18.284 -3.424 -1.637 1.442 H14 QRY 44 QRY H15 H15 H 0 1 N N N 29.953 6.525 -11.786 5.369 0.575 -3.159 H15 QRY 45 QRY H16 H16 H 0 1 N N N 33.356 14.257 -17.454 -5.674 -1.587 0.442 H16 QRY 46 QRY H17 H17 H 0 1 N N N 34.942 8.192 -12.880 5.577 1.486 2.084 H17 QRY 47 QRY H18 H18 H 0 1 N N N 29.084 9.469 -16.179 1.623 -2.131 2.138 H18 QRY 48 QRY H19 H19 H 0 1 N N N 27.806 11.503 -15.655 1.810 -4.570 1.857 H19 QRY 49 QRY H20 H20 H 0 1 N N N 28.964 13.515 -14.852 2.112 -5.531 -0.390 H20 QRY 50 QRY H21 H21 H 0 1 N N N 31.399 13.482 -14.552 2.227 -4.052 -2.356 H21 QRY 51 QRY H22 H22 H 0 1 N N N 32.686 11.449 -15.057 2.032 -1.614 -2.075 H22 QRY 52 QRY H23 H23 H 0 1 N N N 35.430 10.402 -19.695 -2.985 2.533 0.662 H23 QRY 53 QRY H24 H24 H 0 1 N N N 36.840 12.232 -18.868 -5.238 2.585 -0.329 H24 QRY 54 # # 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 QRY C5 C4 SING N N 1 QRY C5 C6 SING N N 2 QRY C23 C4 DOUB Y N 3 QRY C23 C24 SING Y N 4 QRY C4 C3 SING Y N 5 QRY C24 C1 DOUB Y N 6 QRY O1 S1 DOUB N N 7 QRY C6 N2 SING N N 8 QRY C3 C2 DOUB Y N 9 QRY C1 C2 SING Y N 10 QRY C1 S1 SING N N 11 QRY S1 N1 SING N N 12 QRY S1 O2 DOUB N N 13 QRY N2 C7 SING N N 14 QRY C7 C17 SING N N 15 QRY C7 C8 SING N N 16 QRY C18 C17 DOUB Y N 17 QRY C18 C19 SING Y N 18 QRY C17 C22 SING Y N 19 QRY C19 C20 DOUB Y N 20 QRY C22 C21 DOUB Y N 21 QRY C20 C21 SING Y N 22 QRY O3 C8 DOUB N N 23 QRY C8 C9 SING N N 24 QRY C9 C10 DOUB Y N 25 QRY C9 C16 SING Y N 26 QRY C10 N3 SING Y N 27 QRY C16 C15 DOUB Y N 28 QRY C16 C11 SING Y N 29 QRY C15 C14 SING Y N 30 QRY N3 C11 SING Y N 31 QRY C11 C12 DOUB Y N 32 QRY C14 C13 DOUB Y N 33 QRY C12 C13 SING Y N 34 QRY C14 H1 SING N N 35 QRY C5 H2 SING N N 36 QRY C5 H3 SING N N 37 QRY C6 H4 SING N N 38 QRY C6 H5 SING N N 39 QRY C7 H6 SING N N 40 QRY C10 H7 SING N N 41 QRY C12 H8 SING N N 42 QRY C13 H9 SING N N 43 QRY N1 H10 SING N N 44 QRY N1 H11 SING N N 45 QRY N2 H12 SING N N 46 QRY C3 H14 SING N N 47 QRY N3 H15 SING N N 48 QRY C2 H16 SING N N 49 QRY C15 H17 SING N N 50 QRY C18 H18 SING N N 51 QRY C19 H19 SING N N 52 QRY C20 H20 SING N N 53 QRY C21 H21 SING N N 54 QRY C22 H22 SING N N 55 QRY C23 H23 SING N N 56 QRY C24 H24 SING N N 57 # # 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 QRY SMILES ACDLabs 12.01 "c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c4cnc3ccccc34)=O" QRY InChI InChI 1.03 "InChI=1S/C24H23N3O3S/c25-31(29,30)19-12-10-17(11-13-19)14-15-26-23(18-6-2-1-3-7-18)24(28)21-16-27-22-9-5-4-8-20(21)22/h1-13,16,23,26-27H,14-15H2,(H2,25,29,30)/t23-/m1/s1" QRY InChIKey InChI 1.03 GLJNFDHGTNKTJR-HSZRJFAPSA-N QRY SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1" QRY SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(CCN[CH](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1" QRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H](C(=O)c2c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N" QRY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(C(=O)c2c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N" # # 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 QRY "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide" QRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[2-[[(1~{R})-2-(1~{H}-indol-3-yl)-2-oxidanylidene-1-phenyl-ethyl]amino]ethyl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QRY "Create component" 2019-12-13 RCSB QRY "Initial release" 2020-04-01 RCSB ##