data_NRZ # _chem_comp.id NRZ _chem_comp.name "(2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-12 _chem_comp.pdbx_modified_date 2019-12-27 _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 388.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRZ _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 6TP4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NRZ C1 C1 C 0 1 N N N 56.284 -7.994 30.877 -6.865 2.249 0.762 C1 NRZ 1 NRZ C10 C2 C 0 1 N N N 54.399 -0.617 26.255 0.471 -3.385 1.243 C10 NRZ 2 NRZ C11 C3 C 0 1 N N S 54.966 -0.326 27.649 0.193 -1.889 0.953 C11 NRZ 3 NRZ C12 C4 C 0 1 N N N 54.494 1.008 28.212 1.430 -1.222 0.407 C12 NRZ 4 NRZ C13 C5 C 0 1 Y N N 55.475 3.146 29.055 3.248 0.290 0.663 C13 NRZ 5 NRZ C14 C6 C 0 1 Y N N 56.658 3.759 29.456 3.219 0.710 -0.660 C14 NRZ 6 NRZ C15 C7 C 0 1 Y N N 56.651 5.047 29.984 4.286 1.413 -1.184 C15 NRZ 7 NRZ C16 C8 C 0 1 Y N N 55.436 5.716 30.097 5.383 1.699 -0.392 C16 NRZ 8 NRZ C17 C9 C 0 1 Y N N 54.241 5.127 29.693 5.415 1.282 0.926 C17 NRZ 9 NRZ C18 C10 C 0 1 Y N N 54.274 3.837 29.174 4.351 0.580 1.456 C18 NRZ 10 NRZ C19 C11 C 0 1 N N N 52.921 5.849 29.817 6.613 1.596 1.786 C19 NRZ 11 NRZ C2 C12 C 0 1 Y N N 56.260 -5.604 31.182 -4.529 1.834 0.617 C2 NRZ 12 NRZ C20 C13 C 0 1 N N N 57.947 5.682 30.429 4.255 1.868 -2.620 C20 NRZ 13 NRZ C3 C14 C 0 1 Y N N 56.877 -4.436 31.608 -3.208 2.107 0.944 C3 NRZ 14 NRZ C4 C15 C 0 1 Y N N 56.350 -3.207 31.262 -2.192 1.340 0.408 C4 NRZ 15 NRZ C5 C16 C 0 1 Y N N 55.203 -3.136 30.489 -2.490 0.302 -0.454 C5 NRZ 16 NRZ C6 C17 C 0 1 Y N N 54.578 -4.299 30.074 -3.805 0.028 -0.783 C6 NRZ 17 NRZ C7 C18 C 0 1 Y N N 55.104 -5.528 30.419 -4.825 0.788 -0.244 C7 NRZ 18 NRZ C8 C19 C 0 1 N N N 53.203 -2.011 27.745 -1.620 -3.158 0.043 C8 NRZ 19 NRZ C9 C20 C 0 1 N N N 52.999 -1.070 26.580 -0.956 -3.988 1.162 C9 NRZ 20 NRZ N1 N1 N 0 1 N N N 54.422 -1.482 28.425 -0.877 -1.893 -0.061 N1 NRZ 21 NRZ N2 N2 N 0 1 N N N 55.519 1.838 28.523 2.166 -0.417 1.199 N2 NRZ 22 NRZ O1 O1 O 0 1 N N N 56.782 -6.826 31.528 -5.530 2.587 1.143 O1 NRZ 23 NRZ O2 O2 O 0 1 N N N 55.507 -0.581 30.434 -1.724 -1.294 -2.300 O2 NRZ 24 NRZ O3 O3 O 0 1 N N N 53.202 -1.489 30.578 -0.036 0.152 -1.156 O3 NRZ 25 NRZ O4 O4 O 0 1 N N N 53.312 1.262 28.363 1.762 -1.410 -0.744 O4 NRZ 26 NRZ S1 S1 S 0 1 N N N 54.533 -1.558 30.055 -1.192 -0.675 -1.137 S1 NRZ 27 NRZ H2 H1 H 0 1 N N N 56.804 -8.882 31.267 -6.968 2.340 -0.319 H2 NRZ 28 NRZ H1 H2 H 0 1 N N N 55.205 -8.088 31.068 -7.080 1.224 1.063 H1 NRZ 29 NRZ H3 H3 H 0 1 N N N 56.459 -7.913 29.794 -7.565 2.926 1.252 H3 NRZ 30 NRZ H12 H4 H 0 1 N N N 54.969 -1.410 25.748 1.121 -3.817 0.481 H12 NRZ 31 NRZ H13 H5 H 0 1 N N N 54.392 0.287 25.629 0.896 -3.519 2.238 H13 NRZ 32 NRZ H14 H6 H 0 1 N N N 56.065 -0.360 27.624 -0.141 -1.383 1.858 H14 NRZ 33 NRZ H16 H7 H 0 1 N N N 57.594 3.229 29.356 2.363 0.486 -1.279 H16 NRZ 34 NRZ H17 H8 H 0 1 N N N 55.420 6.715 30.507 6.216 2.249 -0.804 H17 NRZ 35 NRZ H18 H9 H 0 1 N N N 53.355 3.366 28.859 4.377 0.255 2.486 H18 NRZ 36 NRZ H19 H10 H 0 1 N N N 52.476 5.634 30.800 6.463 2.554 2.283 H19 NRZ 37 NRZ H20 H11 H 0 1 N N N 53.085 6.932 29.718 6.737 0.813 2.534 H20 NRZ 38 NRZ H21 H12 H 0 1 N N N 52.240 5.507 29.023 7.505 1.646 1.161 H21 NRZ 39 NRZ H23 H13 H 0 1 N N N 58.395 6.230 29.587 3.808 2.861 -2.677 H23 NRZ 40 NRZ H24 H14 H 0 1 N N N 57.748 6.379 31.257 5.272 1.905 -3.011 H24 NRZ 41 NRZ H22 H15 H 0 1 N N N 58.641 4.899 30.768 3.663 1.169 -3.210 H22 NRZ 42 NRZ H4 H16 H 0 1 N N N 57.771 -4.488 32.211 -2.975 2.919 1.618 H4 NRZ 43 NRZ H5 H17 H 0 1 N N N 56.833 -2.300 31.595 -1.164 1.553 0.662 H5 NRZ 44 NRZ H6 H18 H 0 1 N N N 53.678 -4.245 29.480 -4.035 -0.787 -1.453 H6 NRZ 45 NRZ H7 H19 H 0 1 N N N 54.614 -6.434 30.094 -5.852 0.574 -0.501 H7 NRZ 46 NRZ H8 H20 H 0 1 N N N 52.336 -1.989 28.422 -1.565 -3.699 -0.902 H8 NRZ 47 NRZ H9 H21 H 0 1 N N N 53.367 -3.040 27.393 -2.661 -2.957 0.295 H9 NRZ 48 NRZ H11 H22 H 0 1 N N N 52.365 -0.218 26.867 -0.915 -5.042 0.887 H11 NRZ 49 NRZ H10 H23 H 0 1 N N N 52.545 -1.593 25.725 -1.485 -3.855 2.106 H10 NRZ 50 NRZ H15 H24 H 0 1 N N N 56.434 1.474 28.352 1.946 -0.329 2.139 H15 NRZ 51 # # 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 NRZ C10 C9 SING N N 1 NRZ C10 C11 SING N N 2 NRZ C9 C8 SING N N 3 NRZ C11 C12 SING N N 4 NRZ C11 N1 SING N N 5 NRZ C8 N1 SING N N 6 NRZ C12 O4 DOUB N N 7 NRZ C12 N2 SING N N 8 NRZ N1 S1 SING N N 9 NRZ N2 C13 SING N N 10 NRZ C13 C18 DOUB Y N 11 NRZ C13 C14 SING Y N 12 NRZ C18 C17 SING Y N 13 NRZ C14 C15 DOUB Y N 14 NRZ C17 C19 SING N N 15 NRZ C17 C16 DOUB Y N 16 NRZ C15 C16 SING Y N 17 NRZ C15 C20 SING N N 18 NRZ S1 O2 DOUB N N 19 NRZ S1 C5 SING N N 20 NRZ S1 O3 DOUB N N 21 NRZ C6 C7 DOUB Y N 22 NRZ C6 C5 SING Y N 23 NRZ C7 C2 SING Y N 24 NRZ C5 C4 DOUB Y N 25 NRZ C1 O1 SING N N 26 NRZ C2 O1 SING N N 27 NRZ C2 C3 DOUB Y N 28 NRZ C4 C3 SING Y N 29 NRZ C1 H2 SING N N 30 NRZ C1 H1 SING N N 31 NRZ C1 H3 SING N N 32 NRZ C10 H12 SING N N 33 NRZ C10 H13 SING N N 34 NRZ C11 H14 SING N N 35 NRZ C14 H16 SING N N 36 NRZ C16 H17 SING N N 37 NRZ C18 H18 SING N N 38 NRZ C19 H19 SING N N 39 NRZ C19 H20 SING N N 40 NRZ C19 H21 SING N N 41 NRZ C20 H23 SING N N 42 NRZ C20 H24 SING N N 43 NRZ C20 H22 SING N N 44 NRZ C3 H4 SING N N 45 NRZ C4 H5 SING N N 46 NRZ C6 H6 SING N N 47 NRZ C7 H7 SING N N 48 NRZ C8 H8 SING N N 49 NRZ C8 H9 SING N N 50 NRZ C9 H11 SING N N 51 NRZ C9 H10 SING N N 52 NRZ N2 H15 SING N N 53 # # 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 NRZ InChI InChI 1.03 "InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1" NRZ InChIKey InChI 1.03 NHPQGZOBHSVTAQ-IBGZPJMESA-N NRZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)Nc3cc(C)cc(C)c3" NRZ SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)Nc3cc(C)cc(C)c3" NRZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)OC)C" NRZ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)OC)C" # _pdbx_chem_comp_identifier.comp_id NRZ _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}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-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 NRZ "Create component" 2019-12-12 PDBE NRZ "Initial release" 2020-01-01 RCSB ##