data_KN1
# 
_chem_comp.id                                    KN1 
_chem_comp.name                                  "4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-24 
_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                        334.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KN1 
_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        2QZO 
_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 
KN1 CAA  CAA  C 0 1 N N N 2.443  7.859 -3.711  2.286  4.028  -0.262 CAA  KN1 1  
KN1 CAG  CAG  C 0 1 N N N 2.013  6.647 -4.231  2.342  2.724  -0.370 CAG  KN1 2  
KN1 CAN  CAN  C 0 1 N N N 2.468  5.425 -3.713  2.077  1.857  0.835  CAN  KN1 3  
KN1 NAW  NAW  N 0 1 Y N N 2.928  4.633 -4.848  1.017  0.896  0.521  NAW  KN1 4  
KN1 NAO  NAO  N 0 1 Y N N 4.064  4.818 -5.277  -0.356 1.153  0.591  NAO  KN1 5  
KN1 CAV  CAV  C 0 1 Y N N 2.228  3.733 -5.567  1.214  -0.396 0.105  CAV  KN1 6  
KN1 CAT  CAT  C 0 1 Y N N 0.925  3.198 -5.540  2.350  -1.166 -0.138 CAT  KN1 7  
KN1 CAX  CAX  C 0 1 N N N -0.127 3.486 -4.494  3.721  -0.573 0.060  CAX  KN1 8  
KN1 FAE  FAE  F 0 1 N N N 0.284  2.938 -3.349  3.832  0.604  -0.688 FAE  KN1 9  
KN1 FAF  FAF  F 0 1 N N N -1.378 3.582 -4.728  3.913  -0.284 1.416  FAF  KN1 10 
KN1 FAD  FAD  F 0 1 N N N -0.031 4.808 -4.278  4.690  -1.488 -0.364 FAD  KN1 11 
KN1 CAJ  CAJ  C 0 1 Y N N 0.576  2.217 -6.470  2.217  -2.460 -0.555 CAJ  KN1 12 
KN1 CAH  CAH  C 0 1 Y N N 1.465  1.788 -7.455  0.960  -3.022 -0.742 CAH  KN1 13 
KN1 CAL  CAL  C 0 1 Y N N 2.745  2.342 -7.508  -0.169 -2.290 -0.511 CAL  KN1 14 
KN1 CAU  CAU  C 0 1 Y N N 3.119  3.305 -6.560  -0.059 -0.965 -0.083 CAU  KN1 15 
KN1 CAS  CAS  C 0 1 Y N N 4.269  4.051 -6.340  -1.031 0.084  0.246  CAS  KN1 16 
KN1 CAR  CAR  C 0 1 Y N N 5.466  3.952 -7.039  -2.506 -0.042 0.193  CAR  KN1 17 
KN1 CAK  CAK  C 0 1 Y N N 5.557  3.560 -8.373  -3.134 -1.150 0.759  CAK  KN1 18 
KN1 CAI  CAI  C 0 1 Y N N 6.797  3.445 -8.990  -4.507 -1.265 0.709  CAI  KN1 19 
KN1 CAP  CAP  C 0 1 Y N N 7.962  3.718 -8.266  -5.268 -0.279 0.094  CAP  KN1 20 
KN1 OAB  OAB  O 0 1 N N N 9.198  3.609 -8.819  -6.621 -0.398 0.047  OAB  KN1 21 
KN1 CAM  CAM  C 0 1 Y N N 7.857  4.105 -6.927  -4.651 0.827  -0.472 CAM  KN1 22 
KN1 CAQ  CAQ  C 0 1 Y N N 6.625  4.208 -6.326  -3.273 0.954  -0.421 CAQ  KN1 23 
KN1 OAC  OAC  O 0 1 N N N 6.581  4.570 -5.013  -2.668 2.039  -0.969 OAC  KN1 24 
KN1 HAA1 1HAA H 0 0 N N N 1.972  8.665 -4.254  2.554  4.651  -1.103 HAA1 KN1 25 
KN1 HAA2 2HAA H 0 0 N N N 3.139  7.978 -2.893  1.967  4.481  0.665  HAA2 KN1 26 
KN1 HAG  HAG  H 0 1 N N N 1.312  6.644 -5.053  2.578  2.269  -1.321 HAG  KN1 27 
KN1 HAN1 1HAN H 0 0 N N N 1.654  4.905 -3.187  2.987  1.319  1.102  HAN1 KN1 28 
KN1 HAN2 2HAN H 0 0 N N N 3.280  5.582 -2.987  1.765  2.482  1.671  HAN2 KN1 29 
KN1 HAJ  HAJ  H 0 1 N N N -0.410 1.778 -6.425  3.100  -3.053 -0.742 HAJ  KN1 30 
KN1 HAH  HAH  H 0 1 N N N 1.166  1.035 -8.169  0.876  -4.047 -1.072 HAH  KN1 31 
KN1 HAL  HAL  H 0 1 N N N 3.441  2.032 -8.273  -1.143 -2.734 -0.658 HAL  KN1 32 
KN1 HAK  HAK  H 0 1 N N N 4.658  3.344 -8.931  -2.545 -1.919 1.237  HAK  KN1 33 
KN1 HAI  HAI  H 0 1 N N N 6.861  3.146 -10.026 -4.992 -2.124 1.148  HAI  KN1 34 
KN1 HOAB HOAB H 0 0 N N N 9.121  3.584 -9.766  -7.077 -0.002 0.803  HOAB KN1 35 
KN1 HAM  HAM  H 0 1 N N N 8.750  4.325 -6.361  -5.246 1.592  -0.949 HAM  KN1 36 
KN1 HOAC HOAC H 0 0 N N N 6.571  3.791 -4.469  -2.429 1.928  -1.900 HOAC KN1 37 
# 
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 
KN1 CAI CAK  DOUB Y N 1  
KN1 CAI CAP  SING Y N 2  
KN1 OAB CAP  SING N N 3  
KN1 CAK CAR  SING Y N 4  
KN1 CAP CAM  DOUB Y N 5  
KN1 CAL CAH  DOUB Y N 6  
KN1 CAL CAU  SING Y N 7  
KN1 CAH CAJ  SING Y N 8  
KN1 CAR CAS  SING Y N 9  
KN1 CAR CAQ  DOUB Y N 10 
KN1 CAM CAQ  SING Y N 11 
KN1 CAU CAS  SING Y N 12 
KN1 CAU CAV  DOUB Y N 13 
KN1 CAJ CAT  DOUB Y N 14 
KN1 CAS NAO  DOUB Y N 15 
KN1 CAQ OAC  SING N N 16 
KN1 CAV CAT  SING Y N 17 
KN1 CAV NAW  SING Y N 18 
KN1 CAT CAX  SING N N 19 
KN1 NAO NAW  SING Y N 20 
KN1 NAW CAN  SING N N 21 
KN1 FAF CAX  SING N N 22 
KN1 CAX FAD  SING N N 23 
KN1 CAX FAE  SING N N 24 
KN1 CAG CAN  SING N N 25 
KN1 CAG CAA  DOUB N N 26 
KN1 CAA HAA1 SING N N 27 
KN1 CAA HAA2 SING N N 28 
KN1 CAG HAG  SING N N 29 
KN1 CAN HAN1 SING N N 30 
KN1 CAN HAN2 SING N N 31 
KN1 CAJ HAJ  SING N N 32 
KN1 CAH HAH  SING N N 33 
KN1 CAL HAL  SING N N 34 
KN1 CAK HAK  SING N N 35 
KN1 CAI HAI  SING N N 36 
KN1 OAB HOAB SING N N 37 
KN1 CAM HAM  SING N N 38 
KN1 OAC HOAC SING N N 39 
# 
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 
KN1 SMILES           ACDLabs              10.04 "FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C"                                                                           
KN1 SMILES_CANONICAL CACTVS               3.341 "Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F"                                                                          
KN1 SMILES           CACTVS               3.341 "Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F"                                                                          
KN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O"                                                                          
KN1 SMILES           "OpenEye OEToolkits" 1.5.0 "C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O"                                                                          
KN1 InChI            InChI                1.03  "InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2" 
KN1 InChIKey         InChI                1.03  ZDUDMCQPFKPISO-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 
KN1 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[1-prop-2-en-1-yl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol" 
KN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KN1 "Create component"     2007-09-24 RCSB 
KN1 "Modify aromatic_flag" 2011-06-04 RCSB 
KN1 "Modify descriptor"    2011-06-04 RCSB 
# 
