data_MKK
# 
_chem_comp.id                                    MKK 
_chem_comp.name                                  1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-01 
_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                        464.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MKK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MKK C1   C1   C 0 1 Y N N 21.939 16.378 106.801 -2.731 4.614  0.286  C1   MKK 1  
MKK C2   C2   C 0 1 Y N N 20.894 16.258 107.781 -2.814 3.239  0.181  C2   MKK 2  
MKK C3   C3   C 0 1 Y N N 20.855 15.004 108.645 -1.668 2.492  -0.060 C3   MKK 3  
MKK C4   C4   C 0 1 Y N N 21.796 14.051 108.412 -0.440 3.133  -0.196 C4   MKK 4  
MKK C5   C5   C 0 1 Y N N 22.853 14.098 107.525 -0.366 4.509  -0.090 C5   MKK 5  
MKK C6   C6   C 0 1 Y N N 22.871 15.287 106.701 -1.511 5.248  0.145  C6   MKK 6  
MKK N4   N4   N 0 1 N N N 19.803 14.960 109.591 -1.748 1.102  -0.167 N4   MKK 7  
MKK N1   N1   N 0 1 N N N 19.237 15.994 110.113 -1.859 0.461  -1.266 N1   MKK 8  
MKK C24  C24  C 0 1 N N N 18.190 15.920 110.911 -1.920 -0.834 -1.176 C24  MKK 9  
MKK C13  C13  C 0 1 N N R 17.936 14.453 110.963 -1.835 -1.211 0.291  C13  MKK 10 
MKK C14  C14  C 0 1 N N N 19.220 13.863 110.310 -1.710 0.170  0.972  C14  MKK 11 
MKK C17  C17  C 0 1 Y N N 18.044 13.918 112.378 -3.085 -1.925 0.736  C17  MKK 12 
MKK C19  C19  C 0 1 Y N N 17.078 12.940 112.825 -4.321 -1.332 0.557  C19  MKK 13 
MKK C20  C20  C 0 1 Y N N 17.243 12.451 114.190 -5.468 -1.986 0.965  C20  MKK 14 
MKK C21  C21  C 0 1 Y N N 18.370 13.005 115.034 -5.379 -3.235 1.552  C21  MKK 15 
MKK C22  C22  C 0 1 Y N N 19.371 13.987 114.617 -4.144 -3.829 1.730  C22  MKK 16 
MKK C23  C23  C 0 1 Y N N 19.140 14.412 113.251 -2.997 -3.175 1.318  C23  MKK 17 
MKK C29  C29  C 0 1 N N N 17.502 17.151 111.514 -2.043 -1.732 -2.254 C29  MKK 18 
MKK C9   C9   C 0 1 N N N 18.235 18.494 111.157 -2.228 -1.207 -3.654 C9   MKK 19 
MKK O39  O39  O 0 1 N N N 16.460 17.155 112.232 -2.001 -2.929 -2.055 O39  MKK 20 
MKK F40  F40  F 0 1 N N N 21.789 12.959 109.078 0.678  2.411  -0.431 F40  MKK 21 
MKK C10  C10  C 0 1 N N N 22.193 17.478 105.902 -3.975 5.424  0.549  C10  MKK 22 
MKK C7   C7   C 0 1 N N N 16.619 14.223 110.131 -0.595 -2.064 0.564  C7   MKK 23 
MKK C8   C8   C 0 1 N N N 16.588 15.011 108.860 0.650  -1.329 0.065  C8   MKK 24 
MKK C11  C11  C 0 1 N N N 15.264 14.969 108.052 1.896  -2.151 0.400  C11  MKK 25 
MKK N2   N2   N 0 1 N N N 15.604 14.562 106.614 3.092  -1.446 -0.080 N2   MKK 26 
MKK C12  C12  C 0 1 N N N 14.641 13.454 106.196 3.289  -0.186 0.650  C12  MKK 27 
MKK C15  C15  C 0 1 N N N 15.716 15.732 105.652 4.281  -2.304 0.009  C15  MKK 28 
MKK C16  C16  C 0 1 N N N 14.299 16.319 105.389 5.465  -1.602 -0.664 C16  MKK 29 
MKK C18  C18  C 0 1 N N N 13.246 14.204 106.305 4.432  0.602  0.003  C18  MKK 30 
MKK N3   N3   N 0 1 N N N 13.275 15.175 105.160 5.617  -0.266 -0.068 N3   MKK 31 
MKK C25  C25  C 0 1 N N N 12.395 14.875 104.009 6.810  0.151  0.400  C25  MKK 32 
MKK C26  C26  C 0 1 N N N 11.465 13.643 104.116 6.919  1.477  1.108  C26  MKK 33 
MKK O1   O1   O 0 1 N N N 12.295 15.530 102.964 7.795  -0.541 0.252  O1   MKK 34 
MKK H2   H2   H 0 1 N N N 20.156 17.037 107.902 -3.769 2.745  0.288  H2   MKK 35 
MKK H5   H5   H 0 1 N N N 23.598 13.319 107.453 0.586  5.008  -0.195 H5   MKK 36 
MKK H6   H6   H 0 1 N N N 23.645 15.361 105.952 -1.451 6.324  0.223  H6   MKK 37 
MKK H141 1H14 H 0 0 N N N 18.973 13.033 109.632 -0.764 0.254  1.508  H141 MKK 38 
MKK H142 2H14 H 0 0 N N N 19.910 13.446 111.058 -2.551 0.345  1.643  H142 MKK 39 
MKK H19  H19  H 0 1 N N N 16.280 12.591 112.186 -4.390 -0.356 0.098  H19  MKK 40 
MKK H20  H20  H 0 1 N N N 16.572 11.706 114.591 -6.433 -1.523 0.826  H20  MKK 41 
MKK H21  H21  H 0 1 N N N 18.443 12.638 116.047 -6.275 -3.746 1.871  H21  MKK 42 
MKK H22  H22  H 0 1 N N N 20.174 14.347 115.243 -4.074 -4.804 2.189  H22  MKK 43 
MKK H23  H23  H 0 1 N N N 19.817 15.144 112.836 -2.032 -3.641 1.454  H23  MKK 44 
MKK H91  1H9  H 0 1 N N N 18.406 19.074 112.076 -2.241 -0.117 -3.635 H91  MKK 45 
MKK H92  2H9  H 0 1 N N N 19.200 18.269 110.680 -1.405 -1.549 -4.282 H92  MKK 46 
MKK H93  3H9  H 0 1 N N N 17.611 19.079 110.465 -3.171 -1.574 -4.059 H93  MKK 47 
MKK H101 1H10 H 0 0 N N N 22.258 18.414 106.476 -4.434 5.702  -0.400 H101 MKK 48 
MKK H102 2H10 H 0 0 N N N 23.142 17.307 105.372 -4.678 4.831  1.133  H102 MKK 49 
MKK H103 3H10 H 0 0 N N N 21.373 17.552 105.172 -3.711 6.325  1.103  H103 MKK 50 
MKK H71  1H7  H 0 1 N N N 16.552 13.155 109.878 -0.506 -2.243 1.636  H71  MKK 51 
MKK H72  2H7  H 0 1 N N N 15.773 14.557 110.750 -0.688 -3.017 0.044  H72  MKK 52 
MKK H81  1H8  H 0 1 N N N 16.774 16.062 109.124 0.584  -1.194 -1.015 H81  MKK 53 
MKK H82  2H8  H 0 1 N N N 17.346 14.551 108.209 0.716  -0.355 0.549  H82  MKK 54 
MKK H111 1H11 H 0 0 N N N 14.574 14.237 108.497 1.963  -2.286 1.480  H111 MKK 55 
MKK H112 2H11 H 0 0 N N N 14.776 15.955 108.066 1.830  -3.126 -0.084 H112 MKK 56 
MKK H121 1H12 H 0 0 N N N 14.841 13.088 105.178 2.373  0.403  0.612  H121 MKK 57 
MKK H122 2H12 H 0 0 N N N 14.711 12.543 106.809 3.539  -0.403 1.689  H122 MKK 58 
MKK H151 1H15 H 0 0 N N N 16.360 16.508 106.091 4.517  -2.491 1.057  H151 MKK 59 
MKK H152 2H15 H 0 0 N N N 16.154 15.388 104.703 4.085  -3.251 -0.495 H152 MKK 60 
MKK H161 1H16 H 0 0 N N N 13.987 16.914 106.260 6.374  -2.181 -0.502 H161 MKK 61 
MKK H162 2H16 H 0 0 N N N 14.335 16.952 104.490 5.274  -1.507 -1.733 H162 MKK 62 
MKK H181 1H18 H 0 0 N N N 12.404 13.502 106.216 4.142  0.910  -1.002 H181 MKK 63 
MKK H182 2H18 H 0 0 N N N 13.105 14.699 107.277 4.658  1.481  0.607  H182 MKK 64 
MKK H261 1H26 H 0 0 N N N 11.244 13.261 103.108 5.926  1.910  1.223  H261 MKK 65 
MKK H262 2H26 H 0 0 N N N 11.963 12.858 104.705 7.367  1.328  2.091  H262 MKK 66 
MKK H263 3H26 H 0 0 N N N 10.527 13.934 104.611 7.545  2.150  0.523  H263 MKK 67 
# 
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 
MKK C1  C10  SING N N 1  
MKK C1  C6   DOUB Y N 2  
MKK C1  C2   SING Y N 3  
MKK C2  C3   DOUB Y N 4  
MKK C2  H2   SING N N 5  
MKK C3  C4   SING Y N 6  
MKK C3  N4   SING N N 7  
MKK C4  C5   DOUB Y N 8  
MKK C4  F40  SING N N 9  
MKK C5  C6   SING Y N 10 
MKK C5  H5   SING N N 11 
MKK C6  H6   SING N N 12 
MKK N4  N1   SING N N 13 
MKK N4  C14  SING N N 14 
MKK N1  C24  DOUB N N 15 
MKK C24 C13  SING N N 16 
MKK C24 C29  SING N N 17 
MKK C13 C7   SING N N 18 
MKK C13 C14  SING N N 19 
MKK C13 C17  SING N N 20 
MKK C14 H141 SING N N 21 
MKK C14 H142 SING N N 22 
MKK C17 C19  DOUB Y N 23 
MKK C17 C23  SING Y N 24 
MKK C19 C20  SING Y N 25 
MKK C19 H19  SING N N 26 
MKK C20 C21  DOUB Y N 27 
MKK C20 H20  SING N N 28 
MKK C21 C22  SING Y N 29 
MKK C21 H21  SING N N 30 
MKK C22 C23  DOUB Y N 31 
MKK C22 H22  SING N N 32 
MKK C23 H23  SING N N 33 
MKK C29 C9   SING N N 34 
MKK C29 O39  DOUB N N 35 
MKK C9  H91  SING N N 36 
MKK C9  H92  SING N N 37 
MKK C9  H93  SING N N 38 
MKK C10 H101 SING N N 39 
MKK C10 H102 SING N N 40 
MKK C10 H103 SING N N 41 
MKK C7  C8   SING N N 42 
MKK C7  H71  SING N N 43 
MKK C7  H72  SING N N 44 
MKK C8  C11  SING N N 45 
MKK C8  H81  SING N N 46 
MKK C8  H82  SING N N 47 
MKK C11 N2   SING N N 48 
MKK C11 H111 SING N N 49 
MKK C11 H112 SING N N 50 
MKK N2  C15  SING N N 51 
MKK N2  C12  SING N N 52 
MKK C12 C18  SING N N 53 
MKK C12 H121 SING N N 54 
MKK C12 H122 SING N N 55 
MKK C15 C16  SING N N 56 
MKK C15 H151 SING N N 57 
MKK C15 H152 SING N N 58 
MKK C16 N3   SING N N 59 
MKK C16 H161 SING N N 60 
MKK C16 H162 SING N N 61 
MKK C18 N3   SING N N 62 
MKK C18 H181 SING N N 63 
MKK C18 H182 SING N N 64 
MKK N3  C25  SING N N 65 
MKK C25 O1   DOUB N N 66 
MKK C25 C26  SING N N 67 
MKK C26 H261 SING N N 68 
MKK C26 H262 SING N N 69 
MKK C26 H263 SING N N 70 
# 
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 
MKK SMILES           ACDLabs              10.04 Fc1ccc(cc1N4N=C(C(=O)C)C(c2ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C                                                                                                               
MKK InChI            InChI                1.02b InChI=1/C27H33FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1 
MKK InChIKey         InChI                1.02b RYUBEOMELHCHMO-MHZLTWQEBV                                                                                                                                                 
MKK SMILES_CANONICAL CACTVS               3.341 CC(=O)N1CCN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1                                                                                                              
MKK SMILES           CACTVS               3.341 CC(=O)N1CCN(CCC[C]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1                                                                                                               
MKK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F                                                                                                         
MKK SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)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 
MKK "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]ethanone 
MKK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(4R)-4-[3-(4-ethanoylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methyl-phenyl)-4-phenyl-5H-pyrazol-3-yl]ethanone          
# 
