data_JK1
# 
_chem_comp.id                                    JK1 
_chem_comp.name                                  3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide 
_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                        487.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JK1 
_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        3FI2 
_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 
JK1 O1  O1  O 0 1 N N N 3.470  5.563  -8.886  6.166  0.842  -0.021 O1  JK1 1  
JK1 N2  N2  N 0 1 N N N 2.296  5.619  -7.058  7.862  -0.591 -0.064 N2  JK1 2  
JK1 C3  C3  C 0 1 N N N 1.186  -0.299 0.340   -8.575 2.715  -1.482 C3  JK1 3  
JK1 O4  O4  O 0 1 N N N 1.445  0.738  -2.285  -8.501 -0.646 -1.174 O4  JK1 4  
JK1 C5  C5  C 0 1 Y N N 0.017  5.746  -4.220  9.477  2.706  0.139  C5  JK1 5  
JK1 C6  C6  C 0 1 Y N N -0.051 7.896  -5.361  10.844 1.247  -1.182 C6  JK1 6  
JK1 C7  C7  C 0 1 Y N N -5.224 5.696  -6.431  -0.603 -3.729 0.614  C7  JK1 7  
JK1 C8  C8  C 0 1 Y N N 1.001  5.298  -5.120  8.562  1.688  0.323  C8  JK1 8  
JK1 C10 C10 C 0 1 Y N N -5.054 4.638  -5.524  -1.722 -2.925 0.543  C10 JK1 9  
JK1 C11 C11 C 0 1 Y N N -4.215 6.001  -7.357  0.660  -3.173 0.525  C11 JK1 10 
JK1 C15 C15 C 0 1 Y N N -0.471 1.757  -3.210  -6.272 -0.936 -0.398 C15 JK1 11 
JK1 C16 C16 C 0 1 Y N N -0.690 5.258  -8.174  3.266  -1.933 0.234  C16 JK1 12 
JK1 C17 C17 C 0 1 N N N 2.362  5.768  -8.366  6.545  -0.313 -0.002 C17 JK1 13 
JK1 C18 C18 C 0 1 N N N -3.690 2.812  -4.604  -2.778 -0.681 0.305  C18 JK1 14 
JK1 C19 C19 C 0 1 Y N N 1.439  6.128  -6.176  8.787  0.442  -0.248 C19 JK1 15 
JK1 C20 C20 C 0 1 Y N N -1.861 1.973  -3.174  -5.142 -0.421 0.224  C20 JK1 16 
JK1 C22 C22 C 0 1 Y N N -3.883 3.841  -5.541  -1.581 -1.545 0.381  C22 JK1 17 
JK1 C23 C23 C 0 1 Y N N -3.015 5.251  -7.409  0.811  -1.802 0.364  C23 JK1 18 
JK1 C24 C24 C 0 1 Y N N -1.970 0.672  -1.090  -6.258 1.688  0.510  C24 JK1 19 
JK1 C25 C25 C 0 1 Y N N 0.194  1.004  -2.215  -7.395 -0.141 -0.565 C25 JK1 20 
JK1 C26 C26 C 0 1 Y N N -0.559 0.510  -1.113  -7.390 1.173  -0.111 C26 JK1 21 
JK1 C1  C1  C 0 1 N N N -3.920 0.013  0.133   -5.056 3.436  1.584  C1  JK1 22 
JK1 N1  N1  N 0 1 Y N N -2.080 6.539  -9.188  2.396  0.123  0.211  N1  JK1 23 
JK1 C2  C2  C 0 1 N N N 2.365  0.987  -3.228  -8.436 -2.003 -1.616 C2  JK1 24 
JK1 O2  O2  O 0 1 N N N -4.759 2.160  -4.352  -2.653 0.520  0.165  O2  JK1 25 
JK1 N3  N3  N 0 1 N N N 1.388  6.099  -9.191  5.648  -1.315 0.082  N3  JK1 26 
JK1 O3  O3  O 0 1 N N N -2.611 0.132  -0.117  -6.252 2.973  0.955  O3  JK1 27 
JK1 C4  C4  C 0 1 Y N N -0.513 7.043  -4.343  10.617 2.486  -0.612 C4  JK1 28 
JK1 N4  N4  N 0 1 N N N -2.362 2.726  -4.144  -4.008 -1.224 0.392  N4  JK1 29 
JK1 N5  N5  N 0 1 Y N N -1.983 5.645  -8.243  2.093  -1.243 0.275  N5  JK1 30 
JK1 O5  O5  O 0 1 N N N -0.061 -0.086 -0.090  -8.492 1.954  -0.275 O5  JK1 31 
JK1 C9  C9  C 0 1 Y N N 0.922  7.444  -6.272  9.933  0.225  -1.002 C9  JK1 32 
JK1 C12 C12 C 0 1 Y N N -0.869 6.795  -9.711  3.696  0.254  0.135  C12 JK1 33 
JK1 C13 C13 C 0 1 Y N N -2.904 4.145  -6.526  -0.307 -0.985 0.292  C13 JK1 34 
JK1 C14 C14 C 0 1 Y N N -2.606 1.409  -2.118  -5.136 0.891  0.677  C14 JK1 35 
JK1 C21 C21 C 0 1 Y N N 0.071  6.039  -9.033  4.272  -1.025 0.148  C21 JK1 36 
JK1 HN2 HN2 H 0 1 N N N 3.002  5.030  -6.666  8.169  -1.507 0.023  HN2 JK1 37 
JK1 H3  H3  H 0 1 N N N 1.867  -0.358 -0.522  -9.499 3.292  -1.486 H3  JK1 38 
JK1 H3A H3A H 0 1 N N N 1.494  0.529  0.995   -7.723 3.393  -1.543 H3A JK1 39 
JK1 H3B H3B H 0 1 N N N 1.224  -1.244 0.901   -8.564 2.041  -2.338 H3B JK1 40 
JK1 H5  H5  H 0 1 N N N -0.332 5.093  -3.434  9.300  3.676  0.579  H5  JK1 41 
JK1 H6  H6  H 0 1 N N N -0.443 8.899  -5.444  11.736 1.078  -1.768 H6  JK1 42 
JK1 H7  H7  H 0 1 N N N -6.134 6.277  -6.416  -0.714 -4.795 0.743  H7  JK1 43 
JK1 H8  H8  H 0 1 N N N 1.425  4.312  -5.003  7.672  1.861  0.910  H8  JK1 44 
JK1 H10 H10 H 0 1 N N N -5.829 4.428  -4.801  -2.707 -3.362 0.612  H10 JK1 45 
JK1 H11 H11 H 0 1 N N N -4.356 6.823  -8.043  1.532  -3.808 0.582  H11 JK1 46 
JK1 H15 H15 H 0 1 N N N 0.104  2.178  -4.021  -6.274 -1.956 -0.754 H15 JK1 47 
JK1 H16 H16 H 0 1 N N N -0.308 4.465  -7.548  3.377  -3.007 0.269  H16 JK1 48 
JK1 H1  H1  H 0 1 N N N -4.085 -0.020 1.220   -4.845 2.823  2.460  H1  JK1 49 
JK1 H1A H1A H 0 1 N N N -4.454 0.875  -0.293  -4.225 3.365  0.882  H1A JK1 50 
JK1 H1B H1B H 0 1 N N N -4.297 -0.914 -0.323  -5.185 4.475  1.890  H1B JK1 51 
JK1 H2  H2  H 0 1 N N N 1.875  1.055  -4.210  -9.381 -2.279 -2.083 H2  JK1 52 
JK1 H2A H2A H 0 1 N N N 2.871  1.938  -3.004  -7.628 -2.112 -2.340 H2A JK1 53 
JK1 H2B H2B H 0 1 N N N 3.104  0.172  -3.243  -8.248 -2.655 -0.762 H2B JK1 54 
JK1 HN3 HN3 H 0 1 N N N 1.689  6.451  -10.077 5.950  -2.237 0.098  HN3 JK1 55 
JK1 H4  H4  H 0 1 N N N -1.274 7.383  -3.656  11.331 3.283  -0.754 H4  JK1 56 
JK1 HN4 HN4 H 0 1 N N N -1.705 3.315  -4.614  -4.108 -2.172 0.572  HN4 JK1 57 
JK1 H9  H9  H 0 1 N N N 1.277  8.104  -7.049  10.111 -0.743 -1.448 H9  JK1 58 
JK1 H12 H12 H 0 1 N N N -0.664 7.476  -10.524 4.234  1.189  0.073  H12 JK1 59 
JK1 H13 H13 H 0 1 N N N -2.037 3.506  -6.606  -0.191 0.082  0.167  H13 JK1 60 
JK1 H14 H14 H 0 1 N N N -3.678 1.541  -2.093  -4.257 1.291  1.161  H14 JK1 61 
# 
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 
JK1 O1  C17 DOUB N N 1  
JK1 N2  C17 SING N N 2  
JK1 N2  C19 SING N N 3  
JK1 C3  O5  SING N N 4  
JK1 O4  C25 SING N N 5  
JK1 O4  C2  SING N N 6  
JK1 C5  C8  DOUB N N 7  
JK1 C5  C4  SING N N 8  
JK1 C6  C4  DOUB N N 9  
JK1 C6  C9  SING N N 10 
JK1 C7  C10 DOUB Y N 11 
JK1 C7  C11 SING Y N 12 
JK1 C8  C19 SING N N 13 
JK1 C10 C22 SING Y N 14 
JK1 C11 C23 DOUB Y N 15 
JK1 C15 C20 DOUB N N 16 
JK1 C15 C25 SING Y N 17 
JK1 C16 N5  SING Y N 18 
JK1 C16 C21 DOUB N N 19 
JK1 C17 N3  SING Y N 20 
JK1 C18 C22 SING N N 21 
JK1 C18 O2  DOUB Y N 22 
JK1 C18 N4  SING N N 23 
JK1 C19 C9  DOUB Y N 24 
JK1 C20 N4  SING N N 25 
JK1 C20 C14 SING Y N 26 
JK1 C22 C13 DOUB Y N 27 
JK1 C23 N5  SING N N 28 
JK1 C23 C13 SING Y N 29 
JK1 C24 C26 SING Y N 30 
JK1 C24 O3  SING N N 31 
JK1 C24 C14 DOUB N N 32 
JK1 C25 C26 DOUB N N 33 
JK1 C26 O5  SING N N 34 
JK1 C1  O3  SING N N 35 
JK1 N1  N5  SING Y N 36 
JK1 N1  C12 DOUB N N 37 
JK1 N3  C21 SING Y N 38 
JK1 C12 C21 SING Y N 39 
JK1 N2  HN2 SING N N 40 
JK1 C3  H3  SING Y N 41 
JK1 C3  H3A SING Y N 42 
JK1 C3  H3B SING N N 43 
JK1 C5  H5  SING Y N 44 
JK1 C6  H6  SING Y N 45 
JK1 C7  H7  SING N N 46 
JK1 C8  H8  SING N N 47 
JK1 C10 H10 SING N N 48 
JK1 C11 H11 SING N N 49 
JK1 C15 H15 SING N N 50 
JK1 C16 H16 SING Y N 51 
JK1 C1  H1  SING Y N 52 
JK1 C1  H1A SING N N 53 
JK1 C1  H1B SING N N 54 
JK1 C2  H2  SING N N 55 
JK1 C2  H2A SING N N 56 
JK1 C2  H2B SING N N 57 
JK1 N3  HN3 SING N N 58 
JK1 C4  H4  SING N N 59 
JK1 N4  HN4 SING N N 60 
JK1 C9  H9  SING Y N 61 
JK1 C12 H12 SING N N 62 
JK1 C13 H13 SING N N 63 
JK1 C14 H14 SING N N 64 
# 
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 
JK1 SMILES           ACDLabs              10.04 O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4                                                                                                                     
JK1 InChI            InChI                1.02b InChI=1/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)/f/h28-30H 
JK1 InChIKey         InChI                1.02b RQEFLPVRZJPIAZ-WRPLANPYCE                                                                                                                                                        
JK1 SMILES_CANONICAL CACTVS               3.341 COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC                                                                                                                       
JK1 SMILES           CACTVS               3.341 COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC                                                                                                                       
JK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4                                                                                                                       
JK1 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4                                                                                                                       
# 
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 
JK1 "SYSTEMATIC NAME" ACDLabs              10.04 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide 
JK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[4-(phenylcarbamoylamino)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide       
# 
