data_N71 # _chem_comp.id N71 _chem_comp.name "N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 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 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 309.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N71 _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 5QQL _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 N71 N1 N1 N 0 1 N N N -4.700 11.622 33.033 -0.946 0.636 0.006 N1 N71 1 N71 C4 C1 C 0 1 N N N -4.127 11.927 31.816 -2.243 0.270 0.004 C4 N71 2 N71 C5 C2 C 0 1 N N N -3.856 11.248 34.114 0.104 -0.386 0.007 C5 N71 3 N71 C6 C3 C 0 1 N N N -3.290 9.830 33.950 1.475 0.291 0.003 C6 N71 4 N71 C7 C4 C 0 1 Y N N -2.084 7.877 35.056 4.280 -0.059 -0.001 C7 N71 5 N71 C8 C5 C 0 1 Y N N -0.951 7.670 34.240 4.866 0.301 -1.200 C8 N71 6 N71 C10 C6 C 0 1 Y N N -1.173 5.274 34.423 6.643 1.377 -0.010 C10 N71 7 N71 N N2 N 0 1 N N N -5.083 12.334 30.871 -3.208 1.211 0.002 N N71 8 N71 C C7 C 0 1 N N N -2.776 13.997 26.836 -7.450 -1.409 -0.005 C N71 9 N71 O O1 O 0 1 N N N -2.899 11.781 31.575 -2.542 -0.908 0.002 O N71 10 N71 C1 C8 C 0 1 Y N N -3.647 13.578 27.914 -6.405 -0.323 -0.003 C1 N71 11 N71 C11 C9 C 0 1 Y N N -2.296 5.443 35.224 6.054 1.022 1.190 C11 N71 12 N71 C12 C10 C 0 1 Y N N -2.745 6.720 35.555 4.873 0.303 1.194 C12 N71 13 N71 C2 C11 C 0 1 Y N N -3.412 12.794 29.018 -5.063 -0.492 -0.001 C2 N71 14 N71 C3 C12 C 0 1 Y N N -4.745 12.744 29.653 -4.551 0.832 0.000 C3 N71 15 N71 C9 C13 C 0 1 Y N N -0.490 6.388 33.947 6.047 1.019 -1.205 C9 N71 16 N71 N2 N3 N 0 1 Y N N -5.683 13.428 28.929 -5.590 1.625 -0.000 N2 N71 17 N71 O1 O2 O 0 1 N N N -3.582 9.449 36.401 2.792 -1.670 1.243 O1 N71 18 N71 O2 O3 O 0 1 N N N -1.480 10.307 35.592 2.788 -1.677 -1.231 O2 N71 19 N71 O3 O4 O 0 1 Y N N -5.001 13.963 27.867 -6.624 1.000 -0.007 O3 N71 20 N71 S S1 S 0 1 N N N -2.565 9.419 35.412 2.775 -0.975 0.004 S N71 21 N71 H1 H1 H 0 1 N N N -5.692 11.663 33.153 -0.707 1.576 0.003 H1 N71 22 N71 H2 H2 H 0 1 N N N -3.018 11.959 34.171 0.007 -1.005 0.899 H2 N71 23 N71 H3 H3 H 0 1 N N N -4.437 11.291 35.047 0.004 -1.010 -0.881 H3 N71 24 N71 H4 H4 H 0 1 N N N -4.101 9.124 33.719 1.572 0.910 -0.889 H4 N71 25 N71 H5 H5 H 0 1 N N N -2.545 9.811 33.140 1.575 0.915 0.891 H5 N71 26 N71 H6 H6 H 0 1 N N N -0.430 8.524 33.834 4.401 0.022 -2.134 H6 N71 27 N71 H7 H7 H 0 1 N N N -0.832 4.281 34.171 7.566 1.938 -0.013 H7 N71 28 N71 H8 H8 H 0 1 N N N -6.050 12.315 31.123 -2.970 2.151 0.003 H8 N71 29 N71 H9 H9 H 0 1 N N N -3.351 14.587 26.107 -7.703 -1.673 1.022 H9 N71 30 N71 H10 H10 H 0 1 N N N -1.959 14.612 27.242 -8.342 -1.054 -0.520 H10 N71 31 N71 H11 H11 H 0 1 N N N -2.355 13.110 26.339 -7.059 -2.287 -0.520 H11 N71 32 N71 H12 H12 H 0 1 N N N -2.825 4.577 35.593 6.517 1.305 2.123 H12 N71 33 N71 H13 H13 H 0 1 N N N -3.605 6.833 36.198 4.413 0.026 2.131 H13 N71 34 N71 H14 H14 H 0 1 N N N -2.490 12.333 29.339 -4.510 -1.420 -0.001 H14 N71 35 N71 H15 H15 H 0 1 N N N 0.400 6.259 33.349 6.505 1.300 -2.142 H15 N71 36 # # 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 N71 C C1 SING N N 1 N71 O3 C1 SING Y N 2 N71 O3 N2 SING Y N 3 N71 C1 C2 DOUB Y N 4 N71 N2 C3 DOUB Y N 5 N71 C2 C3 SING Y N 6 N71 C3 N SING N N 7 N71 N C4 SING N N 8 N71 O C4 DOUB N N 9 N71 C4 N1 SING N N 10 N71 N1 C5 SING N N 11 N71 C9 C8 DOUB Y N 12 N71 C9 C10 SING Y N 13 N71 C6 C5 SING N N 14 N71 C6 S SING N N 15 N71 C8 C7 SING Y N 16 N71 C10 C11 DOUB Y N 17 N71 C7 S SING N N 18 N71 C7 C12 DOUB Y N 19 N71 C11 C12 SING Y N 20 N71 S O2 DOUB N N 21 N71 S O1 DOUB N N 22 N71 N1 H1 SING N N 23 N71 C5 H2 SING N N 24 N71 C5 H3 SING N N 25 N71 C6 H4 SING N N 26 N71 C6 H5 SING N N 27 N71 C8 H6 SING N N 28 N71 C10 H7 SING N N 29 N71 N H8 SING N N 30 N71 C H9 SING N N 31 N71 C H10 SING N N 32 N71 C H11 SING N N 33 N71 C11 H12 SING N N 34 N71 C12 H13 SING N N 35 N71 C2 H14 SING N N 36 N71 C9 H15 SING N N 37 # # 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 N71 SMILES ACDLabs 12.01 "N(CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O" N71 InChI InChI 1.03 "InChI=1S/C13H15N3O4S/c1-10-9-12(16-20-10)15-13(17)14-7-8-21(18,19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)" N71 InChIKey InChI 1.03 XVQVTCYUFZRWGM-UHFFFAOYSA-N N71 SMILES_CANONICAL CACTVS 3.385 "Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1" N71 SMILES CACTVS 3.385 "Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1" N71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2" N71 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2" # # 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 N71 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea" N71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-methyl-1,2-oxazol-3-yl)-3-[2-(phenylsulfonyl)ethyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N71 "Create component" 2019-05-03 RCSB N71 "Initial release" 2019-12-18 RCSB ##