data_KH8 # _chem_comp.id KH8 _chem_comp.name "1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N6 O3" _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 498.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KH8 _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 6RSD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KH8 C24 C1 C 0 1 Y N N 33.876 20.071 236.116 7.993 -0.490 -0.427 C24 KH8 1 KH8 C25 C2 C 0 1 Y N N 36.547 20.070 237.714 5.069 1.576 0.118 C25 KH8 2 KH8 C26 C3 C 0 1 Y N N 37.853 20.189 238.170 3.979 1.737 0.958 C26 KH8 3 KH8 C27 C4 C 0 1 N N N 41.325 22.140 240.629 -0.110 0.983 2.620 C27 KH8 4 KH8 C28 C5 C 0 1 N N N 41.381 22.520 242.112 -1.367 0.845 1.757 C28 KH8 5 KH8 C1 C6 C 0 1 N N N 41.273 19.040 243.664 -1.800 -2.917 2.057 C1 KH8 6 KH8 C2 C7 C 0 1 N N N 41.764 20.210 242.968 -1.670 -1.521 2.507 C2 KH8 7 KH8 C3 C8 C 0 1 N N N 40.814 21.414 243.017 -1.502 -0.608 1.291 C3 KH8 8 KH8 C4 C9 C 0 1 Y N N 39.779 21.718 245.300 -2.932 -1.768 -0.397 C4 KH8 9 KH8 C5 C10 C 0 1 Y N N 40.208 22.326 246.487 -4.124 -1.501 -1.041 C5 KH8 10 KH8 C6 C11 C 0 1 N N N 39.572 22.424 247.799 -4.800 -2.364 -2.024 C6 KH8 11 KH8 C7 C12 C 0 1 Y N N 41.483 22.875 246.163 -4.575 -0.239 -0.576 C7 KH8 12 KH8 C9 C13 C 0 1 N N N 44.011 25.122 247.852 -7.322 2.317 -0.875 C9 KH8 13 KH8 C15 C14 C 0 1 Y N N 38.529 21.402 238.173 3.492 0.660 1.674 C15 KH8 14 KH8 C18 C15 C 0 1 Y N N 35.854 21.188 237.221 5.673 0.320 -0.002 C18 KH8 15 KH8 C8 C16 C 0 1 N N N 43.396 24.400 246.711 -6.059 1.615 -0.449 C8 KH8 16 KH8 C14 C17 C 0 1 N N N 39.914 21.490 238.765 2.306 0.841 2.587 C14 KH8 17 KH8 C20 C18 C 0 1 Y N N 33.587 22.236 237.057 6.791 0.595 -2.214 C20 KH8 18 KH8 C21 C19 C 0 1 Y N N 32.250 22.227 236.661 7.881 0.423 -3.043 C21 KH8 19 KH8 C22 C20 C 0 1 Y N N 31.695 21.102 236.075 9.017 -0.211 -2.574 C22 KH8 20 KH8 C23 C21 C 0 1 Y N N 32.514 20.045 235.771 9.074 -0.661 -1.267 C23 KH8 21 KH8 N1 N1 N 0 1 N N N 40.809 18.098 244.168 -1.901 -3.994 1.710 N1 KH8 22 KH8 N2 N2 N 0 1 Y N N 40.745 21.887 244.398 -2.672 -0.734 0.418 N2 KH8 23 KH8 N3 N3 N 0 1 N N N 38.434 21.766 248.037 -4.252 -3.545 -2.374 N3 KH8 24 KH8 O1 O1 O 0 1 N N N 40.149 22.987 248.698 -5.852 -2.011 -2.521 O1 KH8 25 KH8 N4 N4 N 0 1 N N N 42.333 23.596 247.039 -5.747 0.412 -0.972 N4 KH8 26 KH8 O2 O2 O 0 1 N N N 43.814 24.480 245.565 -5.323 2.131 0.365 O2 KH8 27 KH8 C10 C22 C 0 1 N N N 45.502 25.373 247.783 -7.619 3.680 -0.246 C10 KH8 28 KH8 C11 C23 C 0 1 N N N 44.561 26.503 247.632 -7.175 3.592 -1.709 C11 KH8 29 KH8 N5 N5 N 0 1 Y N N 41.781 22.609 244.914 -3.700 0.206 0.289 N5 KH8 30 KH8 C12 C24 C 0 1 N N N 39.405 21.091 242.492 -0.241 -1.008 0.520 C12 KH8 31 KH8 C13 C25 C 0 1 N N N 39.397 20.753 241.020 0.983 -0.816 1.419 C13 KH8 32 KH8 N6 N6 N 0 1 N N N 39.939 21.848 240.195 1.068 0.589 1.837 N6 KH8 33 KH8 C16 C26 C 0 1 Y N N 37.838 22.515 237.757 4.087 -0.584 1.557 C16 KH8 34 KH8 C17 C27 C 0 1 Y N N 36.533 22.404 237.259 5.174 -0.758 0.724 C17 KH8 35 KH8 C19 C28 C 0 1 Y N N 34.428 21.152 236.797 6.841 0.138 -0.898 C19 KH8 36 KH8 O3 O3 O 0 1 N N N 35.961 18.809 237.701 5.546 2.632 -0.590 O3 KH8 37 KH8 H1 H1 H 0 1 N N N 34.506 19.236 235.848 8.037 -0.846 0.591 H1 KH8 38 KH8 H2 H2 H 0 1 N N N 38.360 19.308 238.535 3.510 2.705 1.054 H2 KH8 39 KH8 H3 H3 H 0 1 N N N 41.946 21.247 240.465 -0.003 2.019 2.941 H3 KH8 40 KH8 H4 H4 H 0 1 N N N 41.718 22.975 240.031 -0.197 0.338 3.494 H4 KH8 41 KH8 H5 H5 H 0 1 N N N 42.429 22.704 242.391 -2.243 1.122 2.343 H5 KH8 42 KH8 H6 H6 H 0 1 N N N 40.795 23.438 242.265 -1.286 1.499 0.889 H6 KH8 43 KH8 H7 H7 H 0 1 N N N 41.927 19.942 241.914 -2.565 -1.232 3.058 H7 KH8 44 KH8 H8 H8 H 0 1 N N N 42.721 20.506 243.423 -0.798 -1.428 3.154 H8 KH8 45 KH8 H9 H9 H 0 1 N N N 38.840 21.207 245.145 -2.322 -2.651 -0.523 H9 KH8 46 KH8 H10 H10 H 0 1 N N N 43.599 24.913 248.850 -8.170 1.668 -1.093 H10 KH8 47 KH8 H11 H11 H 0 1 N N N 40.403 20.512 238.646 2.376 0.139 3.418 H11 KH8 48 KH8 H12 H12 H 0 1 N N N 40.479 22.252 238.209 2.297 1.860 2.973 H12 KH8 49 KH8 H13 H13 H 0 1 N N N 33.980 23.098 237.575 5.901 1.083 -2.583 H13 KH8 50 KH8 H14 H14 H 0 1 N N N 31.641 23.106 236.813 7.843 0.776 -4.063 H14 KH8 51 KH8 H15 H15 H 0 1 N N N 30.637 21.058 235.861 9.868 -0.343 -3.226 H15 KH8 52 KH8 H16 H16 H 0 1 N N N 32.108 19.184 235.261 9.967 -1.148 -0.903 H16 KH8 53 KH8 H17 H17 H 0 1 N N N 38.057 21.738 248.963 -3.412 -3.826 -1.977 H17 KH8 54 KH8 H18 H18 H 0 1 N N N 37.959 21.301 247.290 -4.697 -4.113 -3.021 H18 KH8 55 KH8 H19 H19 H 0 1 N N N 42.134 23.508 248.015 -6.336 -0.001 -1.622 H19 KH8 56 KH8 H20 H20 H 0 1 N N N 46.079 25.019 246.916 -8.662 3.928 -0.051 H20 KH8 57 KH8 H21 H21 H 0 1 N N N 46.116 25.287 248.692 -6.900 4.069 0.475 H21 KH8 58 KH8 H22 H22 H 0 1 N N N 44.480 27.258 248.428 -6.164 3.922 -1.949 H22 KH8 59 KH8 H23 H23 H 0 1 N N N 44.443 26.989 246.652 -7.926 3.781 -2.475 H23 KH8 60 KH8 H24 H24 H 0 1 N N N 38.759 21.966 242.656 -0.313 -2.054 0.222 H24 KH8 61 KH8 H25 H25 H 0 1 N N N 39.008 20.232 243.053 -0.144 -0.383 -0.368 H25 KH8 62 KH8 H26 H26 H 0 1 N N N 38.361 20.553 240.708 0.890 -1.452 2.299 H26 KH8 63 KH8 H27 H27 H 0 1 N N N 40.008 19.853 240.860 1.883 -1.086 0.868 H27 KH8 64 KH8 H29 H29 H 0 1 N N N 38.306 23.486 237.815 3.700 -1.420 2.120 H29 KH8 65 KH8 H30 H30 H 0 1 N N N 36.037 23.291 236.892 5.636 -1.730 0.635 H30 KH8 66 KH8 H31 H31 H 0 1 N N N 36.565 18.175 238.069 6.227 3.140 -0.128 H31 KH8 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 KH8 C23 C22 DOUB Y N 1 KH8 C23 C24 SING Y N 2 KH8 C22 C21 SING Y N 3 KH8 C24 C19 DOUB Y N 4 KH8 C21 C20 DOUB Y N 5 KH8 C19 C20 SING Y N 6 KH8 C19 C18 SING N N 7 KH8 C18 C17 DOUB Y N 8 KH8 C18 C25 SING Y N 9 KH8 C17 C16 SING Y N 10 KH8 O3 C25 SING N N 11 KH8 C25 C26 DOUB Y N 12 KH8 C16 C15 DOUB Y N 13 KH8 C26 C15 SING Y N 14 KH8 C15 C14 SING N N 15 KH8 C14 N6 SING N N 16 KH8 N6 C27 SING N N 17 KH8 N6 C13 SING N N 18 KH8 C27 C28 SING N N 19 KH8 C13 C12 SING N N 20 KH8 C28 C3 SING N N 21 KH8 C12 C3 SING N N 22 KH8 C2 C3 SING N N 23 KH8 C2 C1 SING N N 24 KH8 C3 N2 SING N N 25 KH8 C1 N1 TRIP N N 26 KH8 N2 N5 SING Y N 27 KH8 N2 C4 SING Y N 28 KH8 N5 C7 DOUB Y N 29 KH8 C4 C5 DOUB Y N 30 KH8 O2 C8 DOUB N N 31 KH8 C7 C5 SING Y N 32 KH8 C7 N4 SING N N 33 KH8 C5 C6 SING N N 34 KH8 C8 N4 SING N N 35 KH8 C8 C9 SING N N 36 KH8 C11 C10 SING N N 37 KH8 C11 C9 SING N N 38 KH8 C10 C9 SING N N 39 KH8 C6 N3 SING N N 40 KH8 C6 O1 DOUB N N 41 KH8 C24 H1 SING N N 42 KH8 C26 H2 SING N N 43 KH8 C27 H3 SING N N 44 KH8 C27 H4 SING N N 45 KH8 C28 H5 SING N N 46 KH8 C28 H6 SING N N 47 KH8 C2 H7 SING N N 48 KH8 C2 H8 SING N N 49 KH8 C4 H9 SING N N 50 KH8 C9 H10 SING N N 51 KH8 C14 H11 SING N N 52 KH8 C14 H12 SING N N 53 KH8 C20 H13 SING N N 54 KH8 C21 H14 SING N N 55 KH8 C22 H15 SING N N 56 KH8 C23 H16 SING N N 57 KH8 N3 H17 SING N N 58 KH8 N3 H18 SING N N 59 KH8 N4 H19 SING N N 60 KH8 C10 H20 SING N N 61 KH8 C10 H21 SING N N 62 KH8 C11 H22 SING N N 63 KH8 C11 H23 SING N N 64 KH8 C12 H24 SING N N 65 KH8 C12 H25 SING N N 66 KH8 C13 H26 SING N N 67 KH8 C13 H27 SING N N 68 KH8 C16 H29 SING N N 69 KH8 C17 H30 SING N N 70 KH8 O3 H31 SING N N 71 # # 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 KH8 InChI InChI 1.03 "InChI=1S/C28H30N6O3/c29-13-10-28(34-18-23(25(30)36)26(32-34)31-27(37)21-7-8-21)11-14-33(15-12-28)17-19-6-9-22(24(35)16-19)20-4-2-1-3-5-20/h1-6,9,16,18,21,35H,7-8,10-12,14-15,17H2,(H2,30,36)(H,31,32,37)" KH8 InChIKey InChI 1.03 YQNPSYZTFUVTCR-UHFFFAOYSA-N KH8 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(c(O)c4)c5ccccc5)CC#N" KH8 SMILES CACTVS 3.385 "NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(c(O)c4)c5ccccc5)CC#N" KH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2O)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N" KH8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2O)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N" # _pdbx_chem_comp_identifier.comp_id KH8 _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-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]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 KH8 "Create component" 2019-05-21 EBI KH8 "Initial release" 2020-07-08 RCSB ##