data_JK2
# 
_chem_comp.id                                    JK2 
_chem_comp.name                                  3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H25 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-12 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        512.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JK2 
_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        3FI3 
_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 
JK2 C12  C12  C 0 1 Y N N -29.109 -34.450 -11.534 3.663   1.690  0.199  C12  373 1  
JK2 C13  C13  C 0 1 Y N N -31.293 -35.583 -8.932  3.244   -1.610 1.625  C13  373 2  
JK2 C14  C14  C 0 1 Y N N -36.861 -36.111 -14.963 -6.187  1.171  -0.774 C14  373 3  
JK2 C16  C16  C 0 1 Y N N -33.309 -34.027 -12.532 -0.458  0.247  0.800  C16  373 4  
JK2 C18  C18  C 0 1 N N N -35.051 -33.838 -14.233 -2.916  0.352  0.417  C18  373 5  
JK2 C26  C26  C 0 1 Y N N -27.763 -35.756 -10.017 5.874   0.756  0.169  C26  373 6  
JK2 C27  C27  C 0 1 Y N N -37.116 -35.254 -13.775 -5.253  0.479  -0.014 C27  373 7  
JK2 C31  C31  C 0 1 Y N N -26.230 -37.453 -8.609  7.938   -0.185 -0.683 C31  373 8  
JK2 C35  C35  C 0 1 Y N N -30.092 -35.487 -9.542  4.053   -0.546 1.039  C35  373 9  
JK2 C36  C36  C 0 1 Y N N -30.227 -34.716 -10.687 3.173   0.519  0.768  C36  373 10 
JK2 F38  F38  F 0 1 N N N -24.298 -36.222 -7.708  9.978   1.013  -0.471 F38  373 11 
JK2 C28  C28  C 0 1 Y N N -25.133 -37.299 -7.643  9.318   -0.107 -0.839 C28  373 12 
JK2 C07  C07  C 0 1 Y N N -24.951 -38.256 -6.701  10.012  -1.178 -1.371 C07  373 13 
JK2 C04  C04  C 0 1 Y N N -25.827 -39.359 -6.654  9.336   -2.324 -1.747 C04  373 14 
JK2 C10  C10  C 0 1 Y N N -27.103 -38.516 -8.550  7.264   -1.339 -1.062 C10  373 15 
JK2 C05  C05  C 0 1 Y N N -26.914 -39.495 -7.568  7.964   -2.404 -1.593 C05  373 16 
JK2 N21  N21  N 0 1 N N N -26.576 -36.409 -9.535  7.231   0.893  -0.141 N21  373 17 
JK2 C11  C11  C 0 1 Y N N -27.889 -34.957 -11.235 4.992   1.804  -0.095 C11  373 18 
JK2 C17  C17  C 0 1 Y N N -28.827 -36.006 -9.215  5.412   -0.418 0.733  C17  373 19 
JK2 N37  N37  N 0 1 Y N N -31.510 -34.353 -10.761 1.923   0.109  1.168  N37  373 20 
JK2 N19  N19  N 0 1 Y N N -32.190 -34.875 -9.682  2.012   -1.189 1.682  N19  373 21 
JK2 C30  C30  C 0 1 Y N N -32.068 -33.572 -11.842 0.750   0.868  1.077  C30  373 22 
JK2 C09  C09  C 0 1 Y N N -31.415 -32.464 -12.279 0.797   2.245  1.262  C09  373 23 
JK2 C06  C06  C 0 1 Y N N -31.937 -31.716 -13.366 -0.358  2.999  1.173  C06  373 24 
JK2 C29  C29  C 0 1 Y N N -33.807 -33.289 -13.569 -1.624  1.007  0.710  C29  373 25 
JK2 C08  C08  C 0 1 Y N N -33.151 -32.133 -14.023 -1.566  2.389  0.899  C08  373 26 
JK2 O22  O22  O 0 1 N N N -35.127 -33.932 -15.405 -2.964  -0.851 0.253  O22  373 27 
JK2 N20  N20  N 0 1 N N N -36.053 -34.373 -13.341 -4.041  1.090  0.330  N20  373 28 
JK2 C15  C15  C 0 1 Y N N -38.240 -35.440 -13.021 -5.521  -0.817 0.406  C15  373 29 
JK2 C33  C33  C 0 1 Y N N -39.192 -36.413 -13.416 -6.721  -1.421 0.066  C33  373 30 
JK2 O24  O24  O 0 1 N N N -40.347 -36.594 -12.654 -6.983  -2.691 0.477  O24  373 31 
JK2 C02  C02  C 0 1 N N N -40.290 -36.252 -11.299 -5.977  -3.341 1.257  C02  373 32 
JK2 C34  C34  C 0 1 Y N N -38.954 -37.232 -14.580 -7.656  -0.730 -0.696 C34  373 33 
JK2 O25  O25  O 0 1 N N N -39.868 -38.216 -14.943 -8.835  -1.324 -1.030 O25  373 34 
JK2 C03  C03  C 0 1 N N N -39.745 -39.479 -14.356 -9.927  -1.152 -0.125 C03  373 35 
JK2 C32  C32  C 0 1 Y N N -37.777 -37.060 -15.333 -7.387  0.567  -1.115 C32  373 36 
JK2 O23  O23  O 0 1 N N N -37.547 -37.843 -16.463 -8.302  1.245  -1.859 O23  373 37 
JK2 C01  C01  C 0 1 N N N -38.435 -37.762 -17.538 -7.959  2.575  -2.255 C01  373 38 
JK2 H12  H12  H 0 1 N N N -29.237 -33.842 -12.417 2.991   2.508  -0.015 H12  373 39 
JK2 H13  H13  H 0 1 N N N -31.506 -36.120 -8.020  3.602   -2.575 1.952  H13  373 40 
JK2 H14  H14  H 0 1 N N N -35.953 -35.985 -15.534 -5.980  2.181  -1.096 H14  373 41 
JK2 H16  H16  H 0 1 N N N -33.809 -34.930 -12.216 -0.496  -0.822 0.651  H16  373 42 
JK2 H07  H07  H 0 1 N N N -24.141 -38.174 -5.992  11.084  -1.119 -1.493 H07  373 43 
JK2 H04  H04  H 0 1 N N N -25.671 -40.122 -5.906  9.881   -3.159 -2.163 H04  373 44 
JK2 H10  H10  H 0 1 N N N -27.921 -38.593 -9.251  6.192   -1.402 -0.943 H10  373 45 
JK2 H05  H05  H 0 1 N N N -27.582 -40.341 -7.503  7.440   -3.301 -1.889 H05  373 46 
JK2 HN21 HN21 H 0 0 N N N -25.758 -36.029 -9.967  7.683   1.736  0.021  HN21 373 47 
JK2 H11  H11  H 0 1 N N N -27.038 -34.777 -11.875 5.364   2.717  -0.537 H11  373 48 
JK2 H17  H17  H 0 1 N N N -28.703 -36.604 -8.324  6.096   -1.229 0.937  H17  373 49 
JK2 H09  H09  H 0 1 N N N -30.499 -32.152 -11.799 1.739   2.727  1.477  H09  373 50 
JK2 H06  H06  H 0 1 N N N -31.422 -30.829 -13.703 -0.315  4.068  1.318  H06  373 51 
JK2 H08  H08  H 0 1 N N N -33.549 -31.565 -14.851 -2.466  2.982  0.830  H08  373 52 
JK2 HN20 HN20 H 0 0 N N N -36.010 -34.122 -12.374 -4.011  2.043  0.506  HN20 373 53 
JK2 H15  H15  H 0 1 N N N -38.402 -34.850 -12.131 -4.794  -1.354 0.998  H15  373 54 
JK2 H02  H02  H 0 1 N N N -40.275 -37.168 -10.690 -5.797  -2.770 2.167  H02  373 55 
JK2 H02A H02A H 0 0 N N N -39.378 -35.669 -11.106 -6.312  -4.345 1.518  H02A 373 56 
JK2 H02B H02B H 0 0 N N N -41.173 -35.651 -11.035 -5.055  -3.405 0.679  H02B 373 57 
JK2 H03  H03  H 0 1 N N N -39.713 -40.248 -15.142 -9.659  -1.561 0.849  H03  373 58 
JK2 H03A H03A H 0 0 N N N -38.818 -39.520 -13.765 -10.152 -0.090 -0.024 H03A 373 59 
JK2 H03B H03B H 0 0 N N N -40.608 -39.663 -13.699 -10.803 -1.674 -0.510 H03B 373 60 
JK2 H01  H01  H 0 1 N N N -39.468 -37.741 -17.160 -8.773  3.000  -2.842 H01  373 61 
JK2 H01A H01A H 0 0 N N N -38.235 -36.844 -18.110 -7.793  3.186  -1.368 H01A 373 62 
JK2 H01B H01B H 0 0 N N N -38.301 -38.638 -18.190 -7.051  2.552  -2.856 H01B 373 63 
# 
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 
JK2 C12 C36  DOUB Y N 1  
JK2 C12 C11  SING Y N 2  
JK2 C13 C35  SING N N 3  
JK2 C13 N19  DOUB Y N 4  
JK2 C14 C27  DOUB Y N 5  
JK2 C14 C32  SING N N 6  
JK2 C16 C30  DOUB Y N 7  
JK2 C16 C29  SING Y N 8  
JK2 C18 C29  SING N N 9  
JK2 C18 O22  DOUB Y N 10 
JK2 C18 N20  SING Y N 11 
JK2 C26 N21  SING N N 12 
JK2 C26 C11  DOUB N N 13 
JK2 C26 C17  SING N N 14 
JK2 C27 N20  SING N N 15 
JK2 C27 C15  SING N N 16 
JK2 C31 C28  DOUB Y N 17 
JK2 C31 C10  SING Y N 18 
JK2 C31 N21  SING N N 19 
JK2 C35 C36  SING Y N 20 
JK2 C35 C17  DOUB Y N 21 
JK2 C36 N37  SING Y N 22 
JK2 F38 C28  SING N N 23 
JK2 C28 C07  SING Y N 24 
JK2 C07 C04  DOUB Y N 25 
JK2 C04 C05  SING Y N 26 
JK2 C10 C05  DOUB N N 27 
JK2 N37 N19  SING Y N 28 
JK2 N37 C30  SING Y N 29 
JK2 C30 C09  SING N N 30 
JK2 C09 C06  DOUB Y N 31 
JK2 C06 C08  SING N N 32 
JK2 C29 C08  DOUB Y N 33 
JK2 C15 C33  DOUB N N 34 
JK2 C33 O24  SING N N 35 
JK2 C33 C34  SING N N 36 
JK2 O24 C02  SING N N 37 
JK2 C34 O25  SING N N 38 
JK2 C34 C32  DOUB Y N 39 
JK2 O25 C03  SING N N 40 
JK2 C32 O23  SING Y N 41 
JK2 O23 C01  SING Y N 42 
JK2 C12 H12  SING N N 43 
JK2 C13 H13  SING Y N 44 
JK2 C14 H14  SING N N 45 
JK2 C16 H16  SING Y N 46 
JK2 C07 H07  SING N N 47 
JK2 C04 H04  SING N N 48 
JK2 C10 H10  SING Y N 49 
JK2 C05 H05  SING N N 50 
JK2 N21 HN21 SING N N 51 
JK2 C11 H11  SING Y N 52 
JK2 C17 H17  SING N N 53 
JK2 C09 H09  SING N N 54 
JK2 C06 H06  SING N N 55 
JK2 C08 H08  SING N N 56 
JK2 N20 HN20 SING N N 57 
JK2 C15 H15  SING Y N 58 
JK2 C02 H02  SING N N 59 
JK2 C02 H02A SING N N 60 
JK2 C02 H02B SING N N 61 
JK2 C03 H03  SING N N 62 
JK2 C03 H03A SING N N 63 
JK2 C03 H03B SING N N 64 
JK2 C01 H01  SING N N 65 
JK2 C01 H01A SING N N 66 
JK2 C01 H01B SING N N 67 
# 
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 
JK2 SMILES           ACDLabs              10.04 Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc5                                                                                                               
JK2 InChI            InChI                1.02b InChI=1/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)/f/h33H 
JK2 InChIKey         InChI                1.02b GYQLVKWGHKBDMP-NSJMMFDCCD                                                                                                                                                     
JK2 SMILES_CANONICAL CACTVS               3.341 COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC                                                                                                                   
JK2 SMILES           CACTVS               3.341 COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC                                                                                                                   
JK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F                                                                                                                   
JK2 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F                                                                                                                   
# 
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 
JK2 "SYSTEMATIC NAME" ACDLabs              10.04 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide 
JK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[5-[(2-fluorophenyl)amino]indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide     
# 
