data_KGZ # _chem_comp.id KGZ _chem_comp.name "1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H33 F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 504.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGZ _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 6RSB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KGZ C4 C1 C 0 1 Y N N 40.162 21.771 245.407 4.110 1.281 -0.211 C4 KGZ 1 KGZ C14 C2 C 0 1 N N N 40.083 21.374 238.915 -2.317 2.984 0.577 C14 KGZ 2 KGZ C5 C3 C 0 1 Y N N 40.617 22.414 246.527 4.937 0.177 -0.137 C5 KGZ 3 KGZ C6 C4 C 0 1 N N N 39.963 22.504 247.848 6.407 0.190 -0.056 C6 KGZ 4 KGZ C11 C5 C 0 1 N N N 44.833 26.471 247.676 3.019 -5.824 -0.087 C11 KGZ 5 KGZ C7 C6 C 0 1 Y N N 41.846 22.951 246.186 4.104 -0.970 -0.153 C7 KGZ 6 KGZ C8 C7 C 0 1 N N N 43.812 24.353 246.609 3.630 -3.300 -0.119 C8 KGZ 7 KGZ C9 C8 C 0 1 N N N 44.562 24.982 247.718 4.092 -4.733 -0.056 C9 KGZ 8 KGZ C10 C9 C 0 1 N N N 45.947 25.537 247.472 3.769 -5.525 1.212 C10 KGZ 9 KGZ C12 C10 C 0 1 N N N 39.731 21.067 242.657 0.451 0.816 -0.771 C12 KGZ 10 KGZ C13 C11 C 0 1 N N N 39.639 20.711 241.194 -0.808 1.684 -0.801 C13 KGZ 11 KGZ N1 N1 N 0 1 N N N 41.136 18.051 244.150 3.908 4.242 -0.657 N1 KGZ 12 KGZ N2 N2 N 0 1 Y N N 41.096 21.924 244.447 2.845 0.835 -0.262 N2 KGZ 13 KGZ C3 C12 C 0 1 N N R 41.165 21.450 243.096 1.647 1.674 -0.349 C3 KGZ 14 KGZ N3 N3 N 0 1 N N N 38.796 21.887 248.019 7.072 1.362 -0.050 N3 KGZ 15 KGZ C1 C13 C 0 1 N N N 41.457 19.053 243.633 3.021 3.606 -0.972 C1 KGZ 16 KGZ C2 C14 C 0 1 N N N 41.968 20.239 242.946 1.871 2.782 -1.380 C2 KGZ 17 KGZ O1 O1 O 0 1 N N N 40.532 23.038 248.774 7.022 -0.858 0.005 O1 KGZ 18 KGZ N4 N4 N 0 1 N N N 42.688 23.720 247.013 4.532 -2.299 -0.095 N4 KGZ 19 KGZ O2 O2 O 0 1 N N N 44.169 24.346 245.430 2.446 -3.047 -0.190 O2 KGZ 20 KGZ N5 N5 N 0 1 Y N N 42.123 22.660 244.931 2.862 -0.563 -0.231 N5 KGZ 21 KGZ N6 N6 N 0 1 N N N 40.116 21.787 240.325 -1.041 2.257 0.531 N6 KGZ 22 KGZ C15 C15 C 0 1 Y N N 38.696 21.408 238.331 -3.455 2.013 0.394 C15 KGZ 23 KGZ C16 C16 C 0 1 Y N N 38.041 22.608 238.120 -4.026 1.406 1.498 C16 KGZ 24 KGZ C17 C17 C 0 1 Y N N 36.767 22.638 237.582 -5.068 0.516 1.338 C17 KGZ 25 KGZ C18 C18 C 0 1 Y N N 36.104 21.456 237.250 -5.546 0.229 0.059 C18 KGZ 26 KGZ C19 C19 C 0 1 N N N 34.732 21.459 236.686 -6.658 -0.728 -0.120 C19 KGZ 27 KGZ C20 C20 C 0 1 N N N 34.310 20.444 235.899 -6.411 -1.850 -0.751 C20 KGZ 28 KGZ C21 C21 C 0 1 N N N 32.880 20.239 235.496 -7.444 -2.909 -1.009 C21 KGZ 29 KGZ C22 C22 C 0 1 N N N 31.960 21.018 236.348 -8.651 -2.701 -0.092 C22 KGZ 30 KGZ C23 C23 C 0 1 N N N 32.393 22.467 236.508 -9.090 -1.235 -0.191 C23 KGZ 31 KGZ C24 C24 C 0 1 N N N 33.814 22.586 237.051 -8.003 -0.360 0.436 C24 KGZ 32 KGZ C25 C25 C 0 1 Y N N 36.766 20.252 237.486 -4.966 0.845 -1.050 C25 KGZ 33 KGZ C26 C26 C 0 1 Y N N 38.046 20.226 238.005 -3.928 1.737 -0.876 C26 KGZ 34 KGZ C27 C27 C 0 1 N N N 41.477 22.168 240.688 0.073 3.122 0.939 C27 KGZ 35 KGZ C28 C28 C 0 1 N N R 41.566 22.560 242.134 1.359 2.297 1.020 C28 KGZ 36 KGZ F1 F1 F 0 1 N N N 40.728 23.664 242.348 1.204 1.283 1.972 F1 KGZ 37 KGZ H1 H1 H 0 1 N N N 39.227 21.239 245.310 4.424 2.314 -0.220 H1 KGZ 38 KGZ H2 H2 H 0 1 N N N 40.471 20.347 238.840 -2.416 3.483 1.541 H2 KGZ 39 KGZ H3 H3 H 0 1 N N N 40.726 22.052 238.335 -2.341 3.726 -0.221 H3 KGZ 40 KGZ H4 H4 H 0 1 N N N 44.778 27.064 248.601 1.979 -5.504 -0.152 H4 KGZ 41 KGZ H5 H5 H 0 1 N N N 44.461 27.072 246.833 3.259 -6.752 -0.605 H5 KGZ 42 KGZ H6 H6 H 0 1 N N N 44.391 24.560 248.719 5.038 -4.944 -0.555 H6 KGZ 43 KGZ H7 H7 H 0 1 N N N 46.406 25.442 246.477 3.223 -5.009 2.002 H7 KGZ 44 KGZ H8 H8 H 0 1 N N N 46.723 25.434 248.245 4.503 -6.257 1.549 H8 KGZ 45 KGZ H9 H9 H 0 1 N N N 39.065 21.920 242.853 0.317 0.003 -0.058 H9 KGZ 46 KGZ H10 H10 H 0 1 N N N 39.402 20.201 243.250 0.633 0.403 -1.764 H10 KGZ 47 KGZ H11 H11 H 0 1 N N N 38.588 20.498 240.948 -0.678 2.489 -1.524 H11 KGZ 48 KGZ H12 H12 H 0 1 N N N 40.247 19.813 241.010 -1.664 1.073 -1.087 H12 KGZ 49 KGZ H13 H13 H 0 1 N N N 38.373 21.859 248.925 6.582 2.198 -0.098 H13 KGZ 50 KGZ H14 H14 H 0 1 N N N 38.342 21.452 247.242 8.040 1.371 0.004 H14 KGZ 51 KGZ H15 H15 H 0 1 N N N 42.033 20.007 241.873 2.071 2.336 -2.354 H15 KGZ 52 KGZ H16 H16 H 0 1 N N N 42.974 20.450 243.337 0.980 3.407 -1.441 H16 KGZ 53 KGZ H17 H17 H 0 1 N N N 42.434 23.804 247.976 5.479 -2.502 -0.038 H17 KGZ 54 KGZ H19 H19 H 0 1 N N N 38.531 23.535 238.379 -3.655 1.628 2.488 H19 KGZ 55 KGZ H20 H20 H 0 1 N N N 36.280 23.588 237.417 -5.512 0.042 2.201 H20 KGZ 56 KGZ H21 H21 H 0 1 N N N 35.046 19.740 235.540 -5.407 -2.023 -1.107 H21 KGZ 57 KGZ H22 H22 H 0 1 N N N 32.754 20.557 234.451 -7.765 -2.855 -2.049 H22 KGZ 58 KGZ H23 H23 H 0 1 N N N 32.633 19.171 235.587 -7.010 -3.891 -0.817 H23 KGZ 59 KGZ H24 H24 H 0 1 N N N 30.958 20.998 235.894 -9.468 -3.350 -0.410 H24 KGZ 60 KGZ H25 H25 H 0 1 N N N 31.921 20.551 237.343 -8.375 -2.932 0.936 H25 KGZ 61 KGZ H26 H26 H 0 1 N N N 32.346 22.961 235.527 -9.221 -0.961 -1.238 H26 KGZ 62 KGZ H27 H27 H 0 1 N N N 31.704 22.968 237.204 -10.028 -1.096 0.347 H27 KGZ 63 KGZ H28 H28 H 0 1 N N N 34.249 23.519 236.664 -8.001 -0.511 1.515 H28 KGZ 64 KGZ H29 H29 H 0 1 N N N 33.756 22.636 238.148 -8.208 0.689 0.220 H29 KGZ 65 KGZ H30 H30 H 0 1 N N N 36.268 19.321 237.258 -5.331 0.627 -2.043 H30 KGZ 66 KGZ H31 H31 H 0 1 N N N 38.544 19.280 238.158 -3.478 2.214 -1.734 H31 KGZ 67 KGZ H32 H32 H 0 1 N N N 42.148 21.316 240.506 0.199 3.921 0.207 H32 KGZ 68 KGZ H33 H33 H 0 1 N N N 41.789 23.020 240.066 -0.142 3.556 1.916 H33 KGZ 69 KGZ H34 H34 H 0 1 N N N 42.607 22.839 242.352 2.189 2.943 1.308 H34 KGZ 70 # # 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 KGZ C21 C20 SING N N 1 KGZ C21 C22 SING N N 2 KGZ C20 C19 DOUB N N 3 KGZ C22 C23 SING N N 4 KGZ C23 C24 SING N N 5 KGZ C19 C24 SING N N 6 KGZ C19 C18 SING N N 7 KGZ C18 C25 DOUB Y N 8 KGZ C18 C17 SING Y N 9 KGZ C25 C26 SING Y N 10 KGZ C17 C16 DOUB Y N 11 KGZ C26 C15 DOUB Y N 12 KGZ C16 C15 SING Y N 13 KGZ C15 C14 SING N N 14 KGZ C14 N6 SING N N 15 KGZ N6 C27 SING N N 16 KGZ N6 C13 SING N N 17 KGZ C27 C28 SING N N 18 KGZ C13 C12 SING N N 19 KGZ C28 F1 SING N N 20 KGZ C28 C3 SING N N 21 KGZ C12 C3 SING N N 22 KGZ C2 C3 SING N N 23 KGZ C2 C1 SING N N 24 KGZ C3 N2 SING N N 25 KGZ C1 N1 TRIP N N 26 KGZ N2 N5 SING Y N 27 KGZ N2 C4 SING Y N 28 KGZ N5 C7 DOUB Y N 29 KGZ C4 C5 DOUB Y N 30 KGZ O2 C8 DOUB N N 31 KGZ C7 C5 SING Y N 32 KGZ C7 N4 SING N N 33 KGZ C5 C6 SING N N 34 KGZ C8 N4 SING N N 35 KGZ C8 C9 SING N N 36 KGZ C10 C11 SING N N 37 KGZ C10 C9 SING N N 38 KGZ C11 C9 SING N N 39 KGZ C6 N3 SING N N 40 KGZ C6 O1 DOUB N N 41 KGZ C4 H1 SING N N 42 KGZ C14 H2 SING N N 43 KGZ C14 H3 SING N N 44 KGZ C11 H4 SING N N 45 KGZ C11 H5 SING N N 46 KGZ C9 H6 SING N N 47 KGZ C10 H7 SING N N 48 KGZ C10 H8 SING N N 49 KGZ C12 H9 SING N N 50 KGZ C12 H10 SING N N 51 KGZ C13 H11 SING N N 52 KGZ C13 H12 SING N N 53 KGZ N3 H13 SING N N 54 KGZ N3 H14 SING N N 55 KGZ C2 H15 SING N N 56 KGZ C2 H16 SING N N 57 KGZ N4 H17 SING N N 58 KGZ C16 H19 SING N N 59 KGZ C17 H20 SING N N 60 KGZ C20 H21 SING N N 61 KGZ C21 H22 SING N N 62 KGZ C21 H23 SING N N 63 KGZ C22 H24 SING N N 64 KGZ C22 H25 SING N N 65 KGZ C23 H26 SING N N 66 KGZ C23 H27 SING N N 67 KGZ C24 H28 SING N N 68 KGZ C24 H29 SING N N 69 KGZ C25 H30 SING N N 70 KGZ C26 H31 SING N N 71 KGZ C27 H32 SING N N 72 KGZ C27 H33 SING N N 73 KGZ C28 H34 SING N N 74 # # 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 KGZ InChI InChI 1.03 "InChI=1S/C28H33FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h4,6-9,17,22,24H,1-3,5,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1" KGZ InChIKey InChI 1.03 JZLQNFWWJFOUEZ-YWEHKCAJSA-N KGZ SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N" KGZ SMILES CACTVS 3.385 "NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N" KGZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CC[C@]([C@@H](C2)F)(CC#N)n3cc(c(n3)NC(=O)C4CC4)C(=O)N)C5=CCCCC5" KGZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCC(C(C2)F)(CC#N)n3cc(c(n3)NC(=O)C4CC4)C(=O)N)C5=CCCCC5" # _pdbx_chem_comp_identifier.comp_id KGZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KGZ "Create component" 2019-05-21 PDBE KGZ "Initial release" 2020-07-08 RCSB ##