data_KIN # _chem_comp.id KIN _chem_comp.name "1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-10 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 373.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KIN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HZN _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 KIN C11 C11 C 0 1 Y N N 47.541 30.844 43.637 2.937 -3.539 1.254 C11 KIN 1 KIN C13 C13 C 0 1 Y N N 47.718 31.087 42.271 1.836 -3.432 0.405 C13 KIN 2 KIN C21 C21 C 0 1 Y N N 48.074 23.685 43.300 3.000 -0.669 7.514 C21 KIN 3 KIN C22 C22 C 0 1 Y N N 49.295 23.619 42.598 2.386 0.071 8.511 C22 KIN 4 KIN C24 C24 C 0 1 Y N N 49.823 22.392 42.151 3.071 0.314 9.701 C24 KIN 5 KIN C27 C27 C 0 1 Y N N 47.923 21.253 43.113 4.966 -0.929 8.864 C27 KIN 6 KIN C32 C32 C 0 1 Y N N 49.406 19.547 40.752 6.353 0.444 10.952 C32 KIN 7 KIN C33 C33 C 0 1 Y N N 48.303 19.987 40.007 6.709 1.411 10.036 C33 KIN 8 KIN C35 C35 C 0 1 Y N N 48.136 19.521 38.713 8.046 1.771 9.988 C35 KIN 9 KIN F01 F01 F 0 1 N N N 47.904 31.570 39.528 -0.304 -3.248 -1.290 F01 KIN 10 KIN C02 C02 C 0 1 N N N 47.965 30.239 39.894 -0.474 -2.616 -0.092 C02 KIN 11 KIN F03 F03 F 0 1 N N N 49.224 29.768 39.602 -1.620 -3.145 0.431 F03 KIN 12 KIN F04 F04 F 0 1 N N N 47.053 29.538 39.139 -0.777 -1.321 -0.401 F04 KIN 13 KIN C05 C05 C 0 1 Y N N 47.736 30.013 41.368 0.704 -2.728 0.816 C05 KIN 14 KIN C06 C06 C 0 1 Y N N 47.565 28.697 41.848 0.673 -2.132 2.077 C06 KIN 15 KIN C08 C08 C 0 1 Y N N 47.380 28.435 43.218 1.775 -2.240 2.926 C08 KIN 16 KIN C09 C09 C 0 1 Y N N 47.391 29.528 44.107 2.906 -2.943 2.515 C09 KIN 17 KIN N15 N15 N 0 1 N N N 47.207 27.122 43.738 1.745 -1.642 4.187 N15 KIN 18 KIN C17 C17 C 0 1 N N N 47.731 26.046 43.103 2.749 -1.634 5.185 C17 KIN 19 KIN O18 O18 O 0 1 N N N 48.339 26.107 41.995 3.844 -2.178 5.079 O18 KIN 20 KIN N19 N19 N 0 1 N N N 47.543 24.900 43.787 2.306 -0.914 6.306 N19 KIN 21 KIN C26 C26 C 0 1 Y N N 49.148 21.195 42.423 4.361 -0.186 9.878 C26 KIN 22 KIN C29 C29 C 0 1 Y N N 47.394 22.485 43.554 4.280 -1.172 7.674 C29 KIN 23 KIN O31 O31 O 0 1 N N N 49.628 19.991 42.013 5.029 0.050 11.040 O31 KIN 24 KIN N37 N37 N 0 1 Y N N 48.979 18.665 38.129 9.004 1.234 10.778 N37 KIN 25 KIN C38 C38 C 0 1 Y N N 50.028 18.237 38.841 8.597 0.291 11.657 C38 KIN 26 KIN C40 C40 C 0 1 Y N N 50.288 18.648 40.143 7.286 -0.138 11.784 C40 KIN 27 KIN H11 H11 H 0 1 N N N 47.520 31.670 44.333 3.818 -4.087 0.933 H11 KIN 28 KIN H13 H13 H 0 1 N N N 47.840 32.098 41.912 1.869 -3.900 -0.576 H13 KIN 29 KIN H22 H22 H 0 1 N N N 49.838 24.531 42.398 1.381 0.466 8.384 H22 KIN 30 KIN H24 H24 H 0 1 N N N 50.750 22.374 41.597 2.595 0.894 10.487 H24 KIN 31 KIN H27 H27 H 0 1 N N N 47.379 20.341 43.308 5.971 -1.322 8.995 H27 KIN 32 KIN H33 H33 H 0 1 N N N 47.594 20.679 40.436 5.985 1.877 9.377 H33 KIN 33 KIN H35 H35 H 0 1 N N N 47.282 19.867 38.149 8.393 2.526 9.290 H35 KIN 34 KIN H06 H06 H 0 1 N N N 47.576 27.874 41.149 -0.210 -1.584 2.396 H06 KIN 35 KIN H09 H09 H 0 1 N N N 47.282 29.352 45.167 3.771 -3.034 3.167 H09 KIN 36 KIN HN15 HN15 H 0 0 N N N 46.691 26.991 44.585 0.887 -1.138 4.435 HN15 KIN 37 KIN HN19 HN19 H 0 0 N N N 47.026 24.910 44.643 1.370 -0.521 6.241 HN19 KIN 38 KIN H29 H29 H 0 1 N N N 46.458 22.504 44.092 4.761 -1.752 6.890 H29 KIN 39 KIN H38 H38 H 0 1 N N N 50.708 17.536 38.380 9.381 -0.126 12.281 H38 KIN 40 KIN H40 H40 H 0 1 N N N 51.154 18.281 40.674 7.019 -0.899 12.509 H40 KIN 41 # 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 KIN C11 C13 DOUB Y N 1 KIN C11 C09 SING Y N 2 KIN C11 H11 SING N N 3 KIN C13 C05 SING Y N 4 KIN C13 H13 SING N N 5 KIN C21 C22 DOUB Y N 6 KIN C21 C29 SING Y N 7 KIN C21 N19 SING N N 8 KIN C22 C24 SING Y N 9 KIN C22 H22 SING N N 10 KIN C24 C26 DOUB Y N 11 KIN C24 H24 SING N N 12 KIN C27 C26 SING Y N 13 KIN C27 C29 DOUB Y N 14 KIN C27 H27 SING N N 15 KIN C32 C33 DOUB Y N 16 KIN C32 C40 SING Y N 17 KIN C32 O31 SING N N 18 KIN C33 C35 SING Y N 19 KIN C33 H33 SING N N 20 KIN C35 N37 DOUB Y N 21 KIN C35 H35 SING N N 22 KIN F01 C02 SING N N 23 KIN C02 F04 SING N N 24 KIN C02 F03 SING N N 25 KIN C02 C05 SING N N 26 KIN C05 C06 DOUB Y N 27 KIN C06 C08 SING Y N 28 KIN C06 H06 SING N N 29 KIN C08 N15 SING N N 30 KIN C08 C09 DOUB Y N 31 KIN C09 H09 SING N N 32 KIN N15 C17 SING N N 33 KIN N15 HN15 SING N N 34 KIN C17 O18 DOUB N N 35 KIN C17 N19 SING N N 36 KIN N19 HN19 SING N N 37 KIN C26 O31 SING N N 38 KIN C29 H29 SING N N 39 KIN N37 C38 SING Y N 40 KIN C38 C40 DOUB Y N 41 KIN C38 H38 SING N N 42 KIN C40 H40 SING N N 43 # 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 KIN SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1)NC(=O)Nc3ccc(Oc2ccncc2)cc3" KIN SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1" KIN SMILES CACTVS 3.341 "FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1" KIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F" KIN SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F" KIN InChI InChI 1.03 "InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)" KIN InChIKey InChI 1.03 DDDLGNOZDKDSEG-UHFFFAOYSA-N # 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 KIN "SYSTEMATIC NAME" ACDLabs 10.04 "1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea" KIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-pyridin-4-yloxyphenyl)-1-[3-(trifluoromethyl)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 KIN "Create component" 2006-08-10 RCSB KIN "Modify descriptor" 2011-06-04 RCSB #