data_RLY # _chem_comp.id RLY _chem_comp.name "N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _chem_comp.pdbx_modified_date 2020-02-21 _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 446.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLY _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 6VUJ _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 RLY C03 C1 C 0 1 Y N N 19.735 -9.937 -8.972 -2.170 -0.299 -0.584 C03 RLY 1 RLY C04 C2 C 0 1 Y N N 19.972 -9.531 -7.646 -1.958 -1.662 -0.689 C04 RLY 2 RLY C05 C3 C 0 1 Y N N 19.216 -10.055 -6.585 -0.683 -2.181 -0.556 C05 RLY 3 RLY C07 C4 C 0 1 N N S 17.400 -11.498 -5.547 1.775 -1.907 -0.174 C07 RLY 4 RLY C11 C5 C 0 1 N N N 18.420 -13.453 -2.432 3.409 -4.918 1.471 C11 RLY 5 RLY C12 C6 C 0 1 N N N 18.377 -12.440 -4.809 1.846 -2.901 1.006 C12 RLY 6 RLY C14 C7 C 0 1 Y N N 17.848 -11.437 -8.103 0.178 0.034 -0.212 C14 RLY 7 RLY C06 C8 C 0 1 Y N N 18.162 -10.998 -6.781 0.386 -1.340 -0.318 C06 RLY 8 RLY C08 C9 C 0 1 N N N 16.948 -10.589 -4.377 2.129 -2.816 -1.374 C08 RLY 9 RLY C09 C10 C 0 1 N N N 17.095 -11.333 -3.035 2.936 -3.939 -0.763 C09 RLY 10 RLY C15 C11 C 0 1 Y N N 16.701 -12.495 -8.503 1.323 0.942 0.043 C15 RLY 11 RLY C16 C12 C 0 1 Y N N 15.409 -12.154 -9.001 2.214 0.668 1.078 C16 RLY 12 RLY C17 C13 C 0 1 Y N N 14.412 -13.111 -9.374 3.282 1.511 1.312 C17 RLY 13 RLY C18 C14 C 0 1 Y N N 14.654 -14.492 -9.274 3.471 2.631 0.517 C18 RLY 14 RLY C20 C15 C 0 1 N N N 13.325 -15.785 -10.954 5.394 3.114 1.830 C20 RLY 15 RLY C21 C16 C 0 1 Y N N 15.930 -14.867 -8.789 2.583 2.910 -0.519 C21 RLY 16 RLY C23 C17 C 0 1 N N N 17.558 -16.556 -8.340 1.821 4.233 -2.343 C23 RLY 17 RLY C24 C18 C 0 1 Y N N 16.909 -13.902 -8.426 1.512 2.068 -0.757 C24 RLY 18 RLY C25 C19 C 0 1 Y N N 18.669 -10.858 -9.119 -1.109 0.551 -0.347 C25 RLY 19 RLY C27 C20 C 0 1 N N N 18.432 -7.922 -11.010 -4.334 1.564 1.597 C27 RLY 20 RLY C28 C21 C 0 1 N N N 17.855 -8.969 -11.984 -3.146 1.369 2.540 C28 RLY 21 RLY C29 C22 C 0 1 N N N 20.293 -6.494 -10.224 -5.235 -0.780 1.229 C29 RLY 22 RLY C30 C23 C 0 1 N N N 19.324 -6.003 -9.106 -6.725 -0.573 0.948 C30 RLY 23 RLY N10 N1 N 0 1 N N N 17.960 -12.426 -3.371 2.764 -3.961 0.570 N10 RLY 24 RLY N26 N2 N 0 1 N N N 19.914 -7.827 -10.882 -4.482 0.380 0.746 N26 RLY 25 RLY O01 O1 O 0 1 N N N 20.644 -10.216 -11.518 -3.644 1.711 -1.156 O01 RLY 26 RLY O13 O2 O 0 1 N N N 16.555 -10.965 -2.048 3.636 -4.710 -1.385 O13 RLY 27 RLY O19 O3 O 0 1 N N N 13.723 -15.480 -9.601 4.523 3.459 0.751 O19 RLY 28 RLY O22 O4 O 0 1 N N N 16.217 -16.209 -8.672 2.770 4.009 -1.298 O22 RLY 29 RLY O31 O5 O 0 1 N N N 22.034 -9.001 -10.051 -4.531 -0.598 -1.519 O31 RLY 30 RLY S02 S1 S 0 1 N N N 20.690 -9.268 -10.446 -3.797 0.354 -0.761 S02 RLY 31 RLY H1 H1 H 0 1 N N N 20.746 -8.806 -7.441 -2.792 -2.323 -0.874 H1 RLY 32 RLY H2 H2 H 0 1 N N N 19.441 -9.731 -5.579 -0.523 -3.246 -0.639 H2 RLY 33 RLY H3 H3 H 0 1 N N N 16.535 -12.088 -5.884 2.509 -1.110 -0.058 H3 RLY 34 RLY H4 H4 H 0 1 N N N 17.998 -13.255 -1.436 2.774 -5.798 1.582 H4 RLY 35 RLY H5 H5 H 0 1 N N N 18.089 -14.443 -2.780 4.372 -5.216 1.057 H5 RLY 36 RLY H6 H6 H 0 1 N N N 19.518 -13.433 -2.376 3.560 -4.455 2.446 H6 RLY 37 RLY H7 H7 H 0 1 N N N 18.307 -13.459 -5.217 2.238 -2.405 1.894 H7 RLY 38 RLY H8 H8 H 0 1 N N N 19.410 -12.075 -4.911 0.859 -3.317 1.209 H8 RLY 39 RLY H9 H9 H 0 1 N N N 17.571 -9.683 -4.360 1.222 -3.205 -1.838 H9 RLY 40 RLY H10 H10 H 0 1 N N N 15.895 -10.307 -4.522 2.727 -2.269 -2.103 H10 RLY 41 RLY H11 H11 H 0 1 N N N 15.167 -11.106 -9.103 2.069 -0.204 1.699 H11 RLY 42 RLY H12 H12 H 0 1 N N N 13.456 -12.766 -9.739 3.971 1.297 2.115 H12 RLY 43 RLY H13 H13 H 0 1 N N N 12.584 -16.598 -10.944 4.827 3.091 2.761 H13 RLY 44 RLY H14 H14 H 0 1 N N N 12.882 -14.890 -11.416 5.829 2.131 1.646 H14 RLY 45 RLY H15 H15 H 0 1 N N N 14.206 -16.099 -11.533 6.189 3.855 1.907 H15 RLY 46 RLY H16 H16 H 0 1 N N N 17.650 -17.650 -8.279 0.826 4.345 -1.912 H16 RLY 47 RLY H17 H17 H 0 1 N N N 18.238 -16.174 -9.116 2.087 5.140 -2.886 H17 RLY 48 RLY H18 H18 H 0 1 N N N 17.822 -16.111 -7.369 1.828 3.385 -3.027 H18 RLY 49 RLY H19 H19 H 0 1 N N N 17.866 -14.256 -8.071 0.825 2.281 -1.562 H19 RLY 50 RLY H20 H20 H 0 1 N N N 18.448 -11.162 -10.131 -1.276 1.615 -0.265 H20 RLY 51 RLY H21 H21 H 0 1 N N N 18.068 -6.936 -11.336 -5.243 1.706 2.182 H21 RLY 52 RLY H22 H22 H 0 1 N N N 18.031 -8.149 -10.011 -4.163 2.441 0.973 H22 RLY 53 RLY H23 H23 H 0 1 N N N 16.756 -8.919 -11.968 -3.036 2.249 3.174 H23 RLY 54 RLY H24 H24 H 0 1 N N N 18.217 -8.762 -13.002 -3.317 0.492 3.164 H24 RLY 55 RLY H25 H25 H 0 1 N N N 18.180 -9.974 -11.677 -2.237 1.227 1.955 H25 RLY 56 RLY H26 H26 H 0 1 N N N 21.294 -6.606 -9.781 -5.080 -0.893 2.302 H26 RLY 57 RLY H27 H27 H 0 1 N N N 20.324 -5.724 -11.009 -4.889 -1.677 0.715 H27 RLY 58 RLY H28 H28 H 0 1 N N N 19.684 -5.045 -8.703 -7.070 0.324 1.462 H28 RLY 59 RLY H29 H29 H 0 1 N N N 18.317 -5.868 -9.527 -6.880 -0.460 -0.125 H29 RLY 60 RLY H30 H30 H 0 1 N N N 19.287 -6.750 -8.299 -7.285 -1.437 1.308 H30 RLY 61 # # 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 RLY C28 C27 SING N N 1 RLY O01 S02 DOUB N N 2 RLY C27 N26 SING N N 3 RLY C20 O19 SING N N 4 RLY N26 S02 SING N N 5 RLY N26 C29 SING N N 6 RLY S02 O31 DOUB N N 7 RLY S02 C03 SING N N 8 RLY C29 C30 SING N N 9 RLY O19 C18 SING N N 10 RLY C17 C18 DOUB Y N 11 RLY C17 C16 SING Y N 12 RLY C18 C21 SING Y N 13 RLY C25 C03 DOUB Y N 14 RLY C25 C14 SING Y N 15 RLY C16 C15 DOUB Y N 16 RLY C03 C04 SING Y N 17 RLY C21 O22 SING N N 18 RLY C21 C24 DOUB Y N 19 RLY O22 C23 SING N N 20 RLY C15 C24 SING Y N 21 RLY C15 C14 SING N N 22 RLY C14 C06 DOUB Y N 23 RLY C04 C05 DOUB Y N 24 RLY C06 C05 SING Y N 25 RLY C06 C07 SING N N 26 RLY C07 C12 SING N N 27 RLY C07 C08 SING N N 28 RLY C12 N10 SING N N 29 RLY C08 C09 SING N N 30 RLY N10 C09 SING N N 31 RLY N10 C11 SING N N 32 RLY C09 O13 DOUB N N 33 RLY C04 H1 SING N N 34 RLY C05 H2 SING N N 35 RLY C07 H3 SING N N 36 RLY C11 H4 SING N N 37 RLY C11 H5 SING N N 38 RLY C11 H6 SING N N 39 RLY C12 H7 SING N N 40 RLY C12 H8 SING N N 41 RLY C08 H9 SING N N 42 RLY C08 H10 SING N N 43 RLY C16 H11 SING N N 44 RLY C17 H12 SING N N 45 RLY C20 H13 SING N N 46 RLY C20 H14 SING N N 47 RLY C20 H15 SING N N 48 RLY C23 H16 SING N N 49 RLY C23 H17 SING N N 50 RLY C23 H18 SING N N 51 RLY C24 H19 SING N N 52 RLY C25 H20 SING N N 53 RLY C27 H21 SING N N 54 RLY C27 H22 SING N N 55 RLY C28 H23 SING N N 56 RLY C28 H24 SING N N 57 RLY C28 H25 SING N N 58 RLY C29 H26 SING N N 59 RLY C29 H27 SING N N 60 RLY C30 H28 SING N N 61 RLY C30 H29 SING N N 62 RLY C30 H30 SING N N 63 # # 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 RLY SMILES ACDLabs 12.01 "c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O" RLY InChI InChI 1.03 "InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1" RLY InChIKey InChI 1.03 CZOWHOAXNNGART-QGZVFWFLSA-N RLY SMILES_CANONICAL CACTVS 3.385 "CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3" RLY SMILES CACTVS 3.385 "CCN(CC)[S](=O)(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3" RLY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C3)C" RLY SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C" # # 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 RLY "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide" RLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3,4-dimethoxyphenyl)-~{N},~{N}-diethyl-4-[(3~{S})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]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 RLY "Create component" 2020-02-17 RCSB RLY "Initial release" 2020-02-26 RCSB ##