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 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 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 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" MKK InChI InChI 1.03 "InChI=1S/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 1.03 RYUBEOMELHCHMO-MHZLTWQESA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MKK "Create component" 2007-06-01 RCSB MKK "Modify descriptor" 2011-06-04 RCSB #