data_N5S # _chem_comp.id N5S _chem_comp.name "N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 F3 N3 O4" _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 347.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5S _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 5QQE _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 N5S N1 N1 N 0 1 N N N -5.251 12.619 30.863 3.257 -1.013 0.866 N1 N5S 1 N5S C4 C1 C 0 1 Y N N -2.983 8.868 35.064 -2.754 0.797 -0.310 C4 N5S 2 N5S C5 C2 C 0 1 N N S -2.864 10.115 35.665 -2.700 -0.702 -0.453 C5 N5S 3 N5S C6 C3 C 0 1 N N N -3.290 11.238 34.651 -1.475 -1.241 0.290 C6 N5S 4 N5S C7 C4 C 0 1 N N N -4.518 10.713 33.883 -0.207 -0.627 -0.305 C7 N5S 5 N5S C8 C5 C 0 1 N N N -4.420 11.913 31.764 2.189 -0.626 0.141 C8 N5S 6 N5S C10 C6 C 0 1 Y N N -3.455 12.996 29.080 4.874 0.281 -0.567 C10 N5S 7 N5S C13 C7 C 0 1 N N N -3.897 10.131 36.958 -3.968 -1.317 0.140 C13 N5S 8 N5S N N2 N 0 1 N N N -5.112 11.565 32.905 0.955 -1.048 0.482 N N5S 9 N5S C C8 C 0 1 N N N -5.237 6.562 35.239 -2.135 3.932 1.458 C N5S 10 N5S O O1 O 0 1 Y N N -4.012 8.218 35.567 -2.292 1.504 0.734 O N5S 11 N5S C1 C9 C 0 1 Y N N -4.071 7.168 34.905 -2.508 2.812 0.521 C1 N5S 12 N5S C11 C10 C 0 1 Y N N -3.599 13.650 27.890 6.217 0.408 -0.472 C11 N5S 13 N5S C12 C11 C 0 1 N N N -2.739 13.901 26.780 7.112 1.213 -1.380 C12 N5S 14 N5S C2 C12 C 0 1 Y N N -3.098 7.018 33.995 -3.115 2.954 -0.672 C2 N5S 15 N5S C3 C13 C 0 1 Y N N -2.346 8.208 34.088 -3.269 1.655 -1.209 C3 N5S 16 N5S C9 C14 C 0 1 Y N N -4.793 13.067 29.669 4.534 -0.572 0.516 C9 N5S 17 N5S F F1 F 0 1 N N N -3.815 11.313 37.600 -5.087 -0.834 -0.547 F N5S 18 N5S F1 F2 F 0 1 N N N -5.245 9.848 36.683 -3.912 -2.710 0.018 F1 N5S 19 N5S F2 F3 F 0 1 N N N -3.658 9.234 37.932 -4.066 -0.971 1.492 F2 N5S 20 N5S N2 N3 N 0 1 Y N N -5.632 13.729 28.845 5.657 -0.862 1.120 N2 N5S 21 N5S O1 O2 O 0 1 N N N -1.519 9.989 36.026 -2.606 -1.045 -1.837 O1 N5S 22 N5S O2 O3 O 0 1 N N N -3.186 11.681 31.603 2.338 0.103 -0.820 O2 N5S 23 N5S O3 O4 O 0 1 Y N N -4.900 14.101 27.757 6.598 -0.322 0.586 O3 N5S 24 N5S H1 H1 H 0 1 N N N -6.203 12.792 31.114 3.138 -1.595 1.633 H1 N5S 25 N5S H2 H2 H 0 1 N N N -2.468 11.446 33.951 -1.546 -0.978 1.345 H2 N5S 26 N5S H3 H3 H 0 1 N N N -3.550 12.158 35.195 -1.437 -2.326 0.188 H3 N5S 27 N5S H4 H4 H 0 1 N N N -5.294 10.479 34.627 -0.089 -0.964 -1.335 H4 N5S 28 N5S H5 H5 H 0 1 N N N -4.212 9.789 33.370 -0.285 0.460 -0.285 H5 N5S 29 N5S H6 H6 H 0 1 N N N -2.567 12.537 29.489 4.213 0.729 -1.294 H6 N5S 30 N5S H7 H7 H 0 1 N N N -6.039 11.913 33.048 0.836 -1.630 1.249 H7 N5S 31 N5S H8 H8 H 0 1 N N N -5.769 7.174 35.983 -1.657 3.518 2.346 H8 N5S 32 N5S H9 H9 H 0 1 N N N -5.863 6.451 34.341 -1.444 4.610 0.956 H9 N5S 33 N5S H10 H10 H 0 1 N N N -5.026 5.570 35.664 -3.033 4.477 1.749 H10 N5S 34 N5S H11 H11 H 0 1 N N N -3.299 14.429 25.994 7.207 2.226 -0.990 H11 N5S 35 N5S H12 H12 H 0 1 N N N -1.891 14.521 27.106 8.096 0.747 -1.426 H12 N5S 36 N5S H13 H13 H 0 1 N N N -2.364 12.946 26.384 6.679 1.247 -2.379 H13 N5S 37 N5S H14 H14 H 0 1 N N N -2.928 6.177 33.339 -3.420 3.881 -1.132 H14 N5S 38 N5S H15 H15 H 0 1 N N N -1.479 8.509 33.518 -3.719 1.400 -2.158 H15 N5S 39 N5S H16 H16 H 0 1 N N N -1.422 9.271 36.641 -1.824 -0.688 -2.279 H16 N5S 40 # # 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 N5S C12 C11 SING N N 1 N5S O3 C11 SING Y N 2 N5S O3 N2 SING Y N 3 N5S C11 C10 DOUB Y N 4 N5S N2 C9 DOUB Y N 5 N5S C10 C9 SING Y N 6 N5S C9 N1 SING N N 7 N5S N1 C8 SING N N 8 N5S O2 C8 DOUB N N 9 N5S C8 N SING N N 10 N5S N C7 SING N N 11 N5S C7 C6 SING N N 12 N5S C2 C3 SING Y N 13 N5S C2 C1 DOUB Y N 14 N5S C3 C4 DOUB Y N 15 N5S C6 C5 SING N N 16 N5S C1 C SING N N 17 N5S C1 O SING Y N 18 N5S C4 O SING Y N 19 N5S C4 C5 SING N N 20 N5S C5 O1 SING N N 21 N5S C5 C13 SING N N 22 N5S F1 C13 SING N N 23 N5S C13 F SING N N 24 N5S C13 F2 SING N N 25 N5S N1 H1 SING N N 26 N5S C6 H2 SING N N 27 N5S C6 H3 SING N N 28 N5S C7 H4 SING N N 29 N5S C7 H5 SING N N 30 N5S C10 H6 SING N N 31 N5S N H7 SING N N 32 N5S C H8 SING N N 33 N5S C H9 SING N N 34 N5S C H10 SING N N 35 N5S C12 H11 SING N N 36 N5S C12 H12 SING N N 37 N5S C12 H13 SING N N 38 N5S C2 H14 SING N N 39 N5S C3 H15 SING N N 40 N5S O1 H16 SING N N 41 # # 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 N5S SMILES ACDLabs 12.01 "N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2" N5S InChI InChI 1.03 "InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1" N5S InChIKey InChI 1.03 SFFCNDTYNHNJBV-ZDUSSCGKSA-N N5S SMILES_CANONICAL CACTVS 3.385 "Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1" N5S SMILES CACTVS 3.385 "Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1" N5S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O" N5S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O" # # 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 N5S "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea" N5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-methyl-1,2-oxazol-3-yl)-3-[(3~{S})-4,4,4-tris(fluoranyl)-3-(5-methylfuran-2-yl)-3-oxidanyl-butyl]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 N5S "Create component" 2019-05-03 RCSB N5S "Initial release" 2019-12-18 RCSB ##