data_JWA # _chem_comp.id JWA _chem_comp.name "N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-05 _chem_comp.pdbx_modified_date 2019-01-18 _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 391.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWA _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 6MO7 _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 JWA C01 C1 C 0 1 Y N N 31.820 11.063 78.956 0.212 1.339 -0.042 C01 JWA 1 JWA C02 C2 C 0 1 Y N N 32.381 10.080 78.141 -1.068 1.035 0.417 C02 JWA 2 JWA C03 C3 C 0 1 Y N N 33.760 9.853 78.165 -1.230 0.411 1.651 C03 JWA 3 JWA C04 C4 C 0 1 Y N N 34.570 10.626 79.001 -0.123 0.097 2.414 C04 JWA 4 JWA C05 C5 C 0 1 Y N N 34.025 11.618 79.838 1.145 0.401 1.954 C05 JWA 5 JWA C06 C6 C 0 1 Y N N 32.630 11.827 79.804 1.312 1.021 0.728 C06 JWA 6 JWA C07 C7 C 0 1 Y N N 31.506 9.312 77.286 -2.255 1.376 -0.407 C07 JWA 7 JWA S08 S1 S 0 1 N N N 31.787 13.034 80.821 2.932 1.398 0.146 S08 JWA 8 JWA O09 O1 O 0 1 N N N 32.159 12.734 82.188 2.774 1.939 -1.158 O09 JWA 9 JWA O10 O2 O 0 1 N N N 30.388 13.018 80.429 3.586 2.090 1.201 O10 JWA 10 JWA C11 C8 C 0 1 N N N 34.984 12.389 80.705 2.350 0.056 2.791 C11 JWA 11 JWA N12 N1 N 0 1 N N N 32.465 14.498 80.311 3.733 -0.040 -0.037 N12 JWA 12 JWA C13 C9 C 0 1 N N N 31.932 15.190 79.123 3.297 -0.997 -1.057 C13 JWA 13 JWA C14 C10 C 0 1 N N N 31.197 16.442 79.597 4.512 -1.745 -1.632 C14 JWA 14 JWA C15 C11 C 0 1 N N N 32.353 17.357 79.987 4.293 -3.241 -1.327 C15 JWA 15 JWA C16 C12 C 0 1 N N N 33.444 17.083 78.958 2.759 -3.374 -1.159 C16 JWA 16 JWA C17 C13 C 0 1 N N N 33.091 15.748 78.306 2.381 -2.064 -0.424 C17 JWA 17 JWA C18 C14 C 0 1 Y N N 31.648 9.186 75.925 -3.154 0.525 -0.986 C18 JWA 18 JWA O19 O3 O 0 1 Y N N 30.639 8.398 75.452 -4.047 1.296 -1.620 O19 JWA 19 JWA N20 N2 N 0 1 Y N N 29.820 8.003 76.520 -3.796 2.472 -1.492 N20 JWA 20 JWA C21 C15 C 0 1 Y N N 30.351 8.560 77.612 -2.729 2.666 -0.776 C21 JWA 21 JWA C22 C16 C 0 1 N N N 29.750 8.376 78.957 -2.119 3.993 -0.404 C22 JWA 22 JWA C23 C17 C 0 1 N N N 32.636 9.684 74.936 -3.142 -0.981 -0.923 C23 JWA 23 JWA N24 N3 N 0 1 N N N 33.617 8.630 74.665 -3.913 -1.428 0.240 N24 JWA 24 JWA C25 C18 C 0 1 N N N 33.386 7.641 73.714 -4.041 -2.744 0.498 C25 JWA 25 JWA O26 O4 O 0 1 N N N 32.373 7.554 73.031 -3.518 -3.559 -0.232 O26 JWA 26 JWA C27 C19 C 0 1 N N N 34.507 6.644 73.552 -4.834 -3.204 1.694 C27 JWA 27 JWA H1 H1 H 0 1 N N N 30.754 11.236 78.933 0.343 1.819 -1.000 H1 JWA 28 JWA H2 H2 H 0 1 N N N 34.196 9.086 77.542 -2.220 0.173 2.012 H2 JWA 29 JWA H3 H3 H 0 1 N N N 35.637 10.459 79.005 -0.248 -0.387 3.371 H3 JWA 30 JWA H4 H4 H 0 1 N N N 35.338 13.277 80.161 2.762 -0.897 2.459 H4 JWA 31 JWA H5 H5 H 0 1 N N N 34.473 12.703 81.627 3.104 0.836 2.681 H5 JWA 32 JWA H6 H6 H 0 1 N N N 35.842 11.750 80.961 2.056 -0.020 3.837 H6 JWA 33 JWA H7 H7 H 0 1 N N N 33.432 14.319 80.130 4.491 -0.248 0.530 H7 JWA 34 JWA H8 H8 H 0 1 N N N 31.281 14.543 78.516 2.768 -0.476 -1.855 H8 JWA 35 JWA H9 H9 H 0 1 N N N 30.594 16.882 78.789 4.572 -1.588 -2.709 H9 JWA 36 JWA H10 H10 H 0 1 N N N 30.551 16.224 80.460 5.427 -1.397 -1.152 H10 JWA 37 JWA H11 H11 H 0 1 N N N 32.709 17.118 81.000 4.640 -3.855 -2.159 H11 JWA 38 JWA H12 H12 H 0 1 N N N 32.041 18.411 79.947 4.805 -3.523 -0.407 H12 JWA 39 JWA H13 H13 H 0 1 N N N 34.425 17.019 79.451 2.267 -3.427 -2.131 H13 JWA 40 JWA H14 H14 H 0 1 N N N 33.465 17.882 78.203 2.510 -4.246 -0.554 H14 JWA 41 JWA H15 H15 H 0 1 N N N 32.786 15.900 77.260 2.583 -2.155 0.644 H15 JWA 42 JWA H16 H16 H 0 1 N N N 33.951 15.063 78.342 1.333 -1.819 -0.595 H16 JWA 43 JWA H17 H17 H 0 1 N N N 28.855 7.742 78.876 -1.392 4.284 -1.162 H17 JWA 44 JWA H18 H18 H 0 1 N N N 30.481 7.894 79.623 -2.902 4.749 -0.343 H18 JWA 45 JWA H19 H19 H 0 1 N N N 29.468 9.356 79.370 -1.622 3.907 0.562 H19 JWA 46 JWA H20 H20 H 0 1 N N N 33.149 10.569 75.341 -3.588 -1.386 -1.832 H20 JWA 47 JWA H21 H21 H 0 1 N N N 32.119 9.955 74.003 -2.114 -1.333 -0.835 H21 JWA 48 JWA H22 H22 H 0 1 N N N 34.476 8.621 75.177 -4.332 -0.776 0.823 H22 JWA 49 JWA H23 H23 H 0 1 N N N 34.238 5.912 72.776 -5.225 -2.336 2.226 H23 JWA 50 JWA H24 H24 H 0 1 N N N 35.426 7.171 73.256 -5.663 -3.830 1.362 H24 JWA 51 JWA H25 H25 H 0 1 N N N 34.674 6.122 74.506 -4.189 -3.777 2.360 H25 JWA 52 # 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 JWA O26 C25 DOUB N N 1 JWA C27 C25 SING N N 2 JWA C25 N24 SING N N 3 JWA N24 C23 SING N N 4 JWA C23 C18 SING N N 5 JWA O19 C18 SING Y N 6 JWA O19 N20 SING Y N 7 JWA C18 C07 DOUB Y N 8 JWA N20 C21 DOUB Y N 9 JWA C07 C21 SING Y N 10 JWA C07 C02 SING N N 11 JWA C21 C22 SING N N 12 JWA C02 C03 DOUB Y N 13 JWA C02 C01 SING Y N 14 JWA C03 C04 SING Y N 15 JWA C17 C16 SING N N 16 JWA C17 C13 SING N N 17 JWA C01 C06 DOUB Y N 18 JWA C16 C15 SING N N 19 JWA C04 C05 DOUB Y N 20 JWA C13 C14 SING N N 21 JWA C13 N12 SING N N 22 JWA C14 C15 SING N N 23 JWA C06 C05 SING Y N 24 JWA C06 S08 SING N N 25 JWA C05 C11 SING N N 26 JWA N12 S08 SING N N 27 JWA O10 S08 DOUB N N 28 JWA S08 O09 DOUB N N 29 JWA C01 H1 SING N N 30 JWA C03 H2 SING N N 31 JWA C04 H3 SING N N 32 JWA C11 H4 SING N N 33 JWA C11 H5 SING N N 34 JWA C11 H6 SING N N 35 JWA N12 H7 SING N N 36 JWA C13 H8 SING N N 37 JWA C14 H9 SING N N 38 JWA C14 H10 SING N N 39 JWA C15 H11 SING N N 40 JWA C15 H12 SING N N 41 JWA C16 H13 SING N N 42 JWA C16 H14 SING N N 43 JWA C17 H15 SING N N 44 JWA C17 H16 SING N N 45 JWA C22 H17 SING N N 46 JWA C22 H18 SING N N 47 JWA C22 H19 SING N N 48 JWA C23 H20 SING N N 49 JWA C23 H21 SING N N 50 JWA N24 H22 SING N N 51 JWA C27 H23 SING N N 52 JWA C27 H24 SING N N 53 JWA C27 H25 SING N N 54 # 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 JWA SMILES ACDLabs 12.01 "c1c(c(ccc1c2c(noc2CNC(=O)C)C)C)S(=O)(=O)NC3CCCC3" JWA InChI InChI 1.03 "InChI=1S/C19H25N3O4S/c1-12-8-9-15(19-13(2)21-26-17(19)11-20-14(3)23)10-18(12)27(24,25)22-16-6-4-5-7-16/h8-10,16,22H,4-7,11H2,1-3H3,(H,20,23)" JWA InChIKey InChI 1.03 WUVRAMLGTYQHNJ-UHFFFAOYSA-N JWA SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3" JWA SMILES CACTVS 3.385 "CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3" JWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(=O)C)C" JWA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(=O)C)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 JWA "SYSTEMATIC NAME" ACDLabs 12.01 "N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide" JWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[4-[3-(cyclopentylsulfamoyl)-4-methyl-phenyl]-3-methyl-1,2-oxazol-5-yl]methyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JWA "Create component" 2018-10-05 RCSB JWA "Initial release" 2019-01-23 RCSB #