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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h24-25H 
KIN InChIKey         InChI                1.02b DDDLGNOZDKDSEG-XBXBPLPCCW                                                                                                             
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                                                                                        
# 
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   
# 
