data_8KV # _chem_comp.id 8KV _chem_comp.name "N-{(1S)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-N'-phenylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _chem_comp.pdbx_modified_date 2017-02-17 _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 337.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KV _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 5UPV _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 8KV C8 C1 C 0 1 Y N N -1.761 30.627 -0.427 4.975 0.663 -0.339 C8 8KV 1 8KV C5 C2 C 0 1 N N S -0.131 30.355 4.200 0.604 -0.720 1.128 C5 8KV 2 8KV C6 C3 C 0 1 N N N -0.715 29.765 5.461 0.707 -0.884 2.645 C6 8KV 3 8KV N1 N1 N 0 1 N N N -0.955 29.994 3.066 1.526 0.328 0.685 N1 8KV 4 8KV C2 C4 C 0 1 Y N N 3.624 29.967 4.426 -2.977 -0.952 -0.054 C2 8KV 5 8KV N2 N2 N 0 1 N N N -1.749 30.213 0.920 3.665 0.993 0.028 N2 8KV 6 8KV N3 N3 N 0 1 Y N N 7.328 27.714 3.233 -6.793 1.589 -0.205 N3 8KV 7 8KV C4 C5 C 0 1 Y N N 1.268 29.856 4.030 -0.806 -0.337 0.759 C4 8KV 8 8KV O2 O1 O 0 1 N N N -0.170 31.684 1.762 3.214 -1.112 0.576 O2 8KV 9 8KV C7 C6 C 0 1 N N N -0.904 30.713 1.892 2.816 0.029 0.435 C7 8KV 10 8KV C1 C7 C 0 1 N N N 4.319 31.772 5.586 -3.334 -3.230 -0.631 C1 8KV 11 8KV C10 C8 C 0 1 Y N N -2.166 30.062 -2.717 7.302 1.230 -0.465 C10 8KV 12 8KV C11 C9 C 0 1 Y N N -1.854 31.336 -3.111 7.564 0.012 -1.064 C11 8KV 13 8KV C12 C10 C 0 1 Y N N -1.511 32.262 -2.151 6.535 -0.879 -1.306 C12 8KV 14 8KV C13 C11 C 0 1 Y N N -1.467 31.913 -0.819 5.241 -0.557 -0.945 C13 8KV 15 8KV C14 C12 C 0 1 Y N N 1.500 28.749 3.246 -1.220 0.977 0.895 C14 8KV 16 8KV C15 C13 C 0 1 Y N N 2.764 28.240 3.043 -2.512 1.336 0.570 C15 8KV 17 8KV C16 C14 C 0 1 Y N N 3.839 28.850 3.647 -3.401 0.375 0.087 C16 8KV 18 8KV C17 C15 C 0 1 Y N N 5.166 28.333 3.405 -4.783 0.755 -0.273 C17 8KV 19 8KV C18 C16 C 0 1 Y N N 6.427 28.472 3.946 -5.653 1.464 0.491 C18 8KV 20 8KV C19 C17 C 0 1 Y N N 6.591 27.165 2.290 -6.654 0.989 -1.354 C19 8KV 21 8KV C3 C18 C 0 1 Y N N 2.352 30.479 4.627 -1.679 -1.299 0.286 C3 8KV 22 8KV C9 C19 C 0 1 Y N N -2.130 29.715 -1.387 6.010 1.558 -0.102 C9 8KV 23 8KV O1 O2 O 0 1 N N N 4.741 30.547 5.005 -3.835 -1.897 -0.518 O1 8KV 24 8KV O3 O3 O 0 1 Y N N 5.268 27.502 2.331 -5.423 0.463 -1.427 O3 8KV 25 8KV H1 H1 H 0 1 N N N -0.107 31.450 4.302 0.863 -1.661 0.642 H1 8KV 26 8KV H2 H2 H 0 1 N N N -0.087 30.041 6.321 0.448 0.057 3.131 H2 8KV 27 8KV H3 H3 H 0 1 N N N -1.733 30.154 5.611 0.021 -1.664 2.974 H3 8KV 28 8KV H4 H4 H 0 1 N N N -0.751 28.669 5.370 1.727 -1.161 2.912 H4 8KV 29 8KV H5 H5 H 0 1 N N N -1.571 29.210 3.136 1.209 1.238 0.572 H5 8KV 30 8KV H6 H6 H 0 1 N N N -2.400 29.505 1.192 3.369 1.916 -0.011 H6 8KV 31 8KV H7 H7 H 0 1 N N N 5.178 32.269 6.060 -2.486 -3.243 -1.316 H7 8KV 32 8KV H8 H8 H 0 1 N N N 3.903 32.425 4.804 -3.013 -3.582 0.350 H8 8KV 33 8KV H9 H9 H 0 1 N N N 3.548 31.572 6.344 -4.119 -3.883 -1.012 H9 8KV 34 8KV H10 H10 H 0 1 N N N -2.442 29.325 -3.456 8.107 1.925 -0.281 H10 8KV 35 8KV H11 H11 H 0 1 N N N -1.877 31.610 -4.156 8.575 -0.243 -1.347 H11 8KV 36 8KV H12 H12 H 0 1 N N N -1.274 33.274 -2.446 6.743 -1.830 -1.775 H12 8KV 37 8KV H13 H13 H 0 1 N N N -1.200 32.653 -0.078 4.438 -1.254 -1.135 H13 8KV 38 8KV H14 H14 H 0 1 N N N 0.661 28.262 2.773 -0.532 1.722 1.265 H14 8KV 39 8KV H15 H15 H 0 1 N N N 2.909 27.372 2.417 -2.832 2.362 0.678 H15 8KV 40 8KV H16 H16 H 0 1 N N N 6.671 29.084 4.802 -5.461 1.857 1.479 H16 8KV 41 8KV H17 H17 H 0 1 N N N 7.000 26.501 1.543 -7.409 0.925 -2.123 H17 8KV 42 8KV H18 H18 H 0 1 N N N 2.207 31.354 5.243 -1.350 -2.322 0.182 H18 8KV 43 8KV H19 H19 H 0 1 N N N -2.396 28.711 -1.092 5.806 2.510 0.366 H19 8KV 44 # 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 8KV C11 C10 DOUB Y N 1 8KV C11 C12 SING Y N 2 8KV C10 C9 SING Y N 3 8KV C12 C13 DOUB Y N 4 8KV C9 C8 DOUB Y N 5 8KV C13 C8 SING Y N 6 8KV C8 N2 SING N N 7 8KV N2 C7 SING N N 8 8KV O2 C7 DOUB N N 9 8KV C7 N1 SING N N 10 8KV C19 O3 SING Y N 11 8KV C19 N3 DOUB Y N 12 8KV O3 C17 SING Y N 13 8KV C15 C14 DOUB Y N 14 8KV C15 C16 SING Y N 15 8KV N1 C5 SING N N 16 8KV N3 C18 SING Y N 17 8KV C14 C4 SING Y N 18 8KV C17 C16 SING N N 19 8KV C17 C18 DOUB Y N 20 8KV C16 C2 DOUB Y N 21 8KV C4 C5 SING N N 22 8KV C4 C3 DOUB Y N 23 8KV C5 C6 SING N N 24 8KV C2 C3 SING Y N 25 8KV C2 O1 SING N N 26 8KV O1 C1 SING N N 27 8KV C5 H1 SING N N 28 8KV C6 H2 SING N N 29 8KV C6 H3 SING N N 30 8KV C6 H4 SING N N 31 8KV N1 H5 SING N N 32 8KV N2 H6 SING N N 33 8KV C1 H7 SING N N 34 8KV C1 H8 SING N N 35 8KV C1 H9 SING N N 36 8KV C10 H10 SING N N 37 8KV C11 H11 SING N N 38 8KV C12 H12 SING N N 39 8KV C13 H13 SING N N 40 8KV C14 H14 SING N N 41 8KV C15 H15 SING N N 42 8KV C18 H16 SING N N 43 8KV C19 H17 SING N N 44 8KV C3 H18 SING N N 45 8KV C9 H19 SING N N 46 # 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 8KV SMILES ACDLabs 12.01 "c3(NC(NC(C)c1cc(OC)c(cc1)c2cnco2)=O)ccccc3" 8KV InChI InChI 1.03 "InChI=1S/C19H19N3O3/c1-13(21-19(23)22-15-6-4-3-5-7-15)14-8-9-16(17(10-14)24-2)18-11-20-12-25-18/h3-13H,1-2H3,(H2,21,22,23)/t13-/m0/s1" 8KV InChIKey InChI 1.03 UDNLNRJCNHAFEZ-ZDUSSCGKSA-N 8KV SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1c2ocnc2)[C@H](C)NC(=O)Nc3ccccc3" 8KV SMILES CACTVS 3.385 "COc1cc(ccc1c2ocnc2)[CH](C)NC(=O)Nc3ccccc3" 8KV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3" 8KV SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3" # 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 8KV "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1S)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-N'-phenylurea" 8KV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(1~{S})-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl]-3-phenyl-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 8KV "Create component" 2017-02-13 RCSB 8KV "Initial release" 2017-02-22 RCSB #