data_HOK # _chem_comp.id HOK _chem_comp.name "3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F3 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-14 _chem_comp.pdbx_modified_date 2020-01-10 _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 538.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOK _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 6Q7C _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 HOK CAA C1 C 0 1 Y N N -85.258 -22.155 87.327 0.599 4.271 0.611 CAA HOK 1 HOK CAB C2 C 0 1 Y N N -84.319 -21.974 86.304 -0.744 3.947 0.562 CAB HOK 2 HOK CAC C3 C 0 1 Y N N -83.913 -20.664 86.028 -1.143 2.670 0.187 CAC HOK 3 HOK CAD C4 C 0 1 Y N N -84.467 -19.580 86.716 -0.192 1.714 -0.139 CAD HOK 4 HOK CAE C5 C 0 1 Y N N -85.397 -19.744 87.745 1.163 2.041 -0.089 CAE HOK 5 HOK CAF C6 C 0 1 Y N N -85.797 -21.056 88.020 1.553 3.327 0.289 CAF HOK 6 HOK CAG C7 C 0 1 N N N -85.938 -18.586 88.356 2.183 1.028 -0.435 CAG HOK 7 HOK CAJ C8 C 0 1 Y N N -87.674 -17.754 89.853 4.459 0.397 -0.714 CAJ HOK 8 HOK CAK C9 C 0 1 Y N N -87.952 -16.518 89.231 5.701 0.356 -0.094 CAK HOK 9 HOK CAL C10 C 0 1 Y N N -88.733 -15.528 89.851 6.652 -0.552 -0.517 CAL HOK 10 HOK CAM C11 C 0 1 Y N N -89.266 -15.791 91.114 6.369 -1.419 -1.556 CAM HOK 11 HOK CAN C12 C 0 1 Y N N -89.019 -17.010 91.735 5.133 -1.381 -2.175 CAN HOK 12 HOK CAO C13 C 0 1 Y N N -88.242 -17.986 91.108 4.177 -0.475 -1.757 CAO HOK 13 HOK CAP C14 C 0 1 N N N -83.790 -23.074 85.587 -1.780 4.983 0.916 CAP HOK 14 HOK CAR C15 C 0 1 Y N N -81.772 -20.175 85.055 -2.907 1.033 0.277 CAR HOK 15 HOK CAT C16 C 0 1 Y N N -79.934 -19.292 83.928 -2.407 -1.168 0.728 CAT HOK 16 HOK CAV C17 C 0 1 Y N N -79.726 -20.088 86.086 -4.571 -0.556 0.235 CAV HOK 17 HOK CAY C18 C 0 1 Y N N -80.124 -18.457 81.733 -1.707 -3.489 1.133 CAY HOK 18 HOK CBA C19 C 0 1 Y N N -78.077 -17.877 81.396 0.371 -3.164 1.622 CBA HOK 19 HOK CBB C20 C 0 1 Y N N -78.150 -18.386 82.628 -0.154 -1.952 1.362 CBB HOK 20 HOK CBD C21 C 0 1 N N N -79.498 -21.038 88.317 -6.037 -1.938 -0.972 CBD HOK 21 HOK CBE C22 C 0 1 N N N -78.414 -21.753 89.080 -7.497 -2.391 -1.044 CBE HOK 22 HOK CBF C23 C 0 1 N N N -77.267 -20.796 89.369 -8.382 -1.189 -1.387 CBF HOK 23 HOK CBG C24 C 0 1 N N S -76.653 -20.386 88.050 -8.181 -0.099 -0.331 CBG HOK 24 HOK CBH C25 C 0 1 N N N -77.656 -19.611 87.230 -6.701 0.287 -0.280 CBH HOK 25 HOK CBJ C26 C 0 1 N N N -88.959 -14.279 89.231 8.000 -0.597 0.155 CBJ HOK 26 HOK FBK F1 F 0 1 N N N -89.220 -14.430 87.960 8.966 -1.017 -0.766 FBK HOK 27 HOK FBL F2 F 0 1 N N N -89.982 -13.639 89.785 8.329 0.678 0.627 FBL HOK 28 HOK FBM F3 F 0 1 N N N -87.897 -13.502 89.358 7.957 -1.495 1.227 FBM HOK 29 HOK NAH N1 N 0 1 N N N -86.948 -18.769 89.273 3.492 1.312 -0.285 NAH HOK 30 HOK NAQ N2 N 0 1 N N N -83.061 -20.487 84.987 -2.503 2.347 0.140 NAQ HOK 31 HOK NAS N3 N 0 1 Y N N -81.223 -19.629 83.957 -2.019 0.094 0.590 NAS HOK 32 HOK NAU N4 N 0 1 Y N N -79.175 -19.520 85.000 -3.682 -1.493 0.553 NAU HOK 33 HOK NAW N5 N 0 1 Y N N -81.021 -20.425 86.125 -4.183 0.708 0.102 NAW HOK 34 HOK NAX N6 N 0 1 Y N N -79.422 -18.735 82.830 -1.477 -2.150 1.056 NAX HOK 35 HOK NAZ N7 N 0 1 Y N N -79.292 -17.926 80.841 -0.596 -4.082 1.472 NAZ HOK 36 HOK NBC N8 N 0 1 N N N -78.966 -20.288 87.160 -5.896 -0.895 0.053 NBC HOK 37 HOK OAI O1 O 0 1 N N N -85.588 -17.480 87.938 1.841 -0.060 -0.854 OAI HOK 38 HOK OBI O2 O 0 1 N N N -75.496 -19.560 88.287 -8.961 1.048 -0.675 OBI HOK 39 HOK H1 H1 H 0 1 N N N -85.573 -23.154 87.588 0.902 5.266 0.898 H1 HOK 40 HOK H2 H2 H 0 1 N N N -84.165 -18.580 86.442 -0.500 0.721 -0.429 H2 HOK 41 HOK H3 H3 H 0 1 N N N -86.539 -21.230 88.785 2.601 3.585 0.324 H3 HOK 42 HOK H4 H4 H 0 1 N N N -87.551 -16.327 88.246 5.924 1.034 0.717 H4 HOK 43 HOK H5 H5 H 0 1 N N N -89.871 -15.046 91.610 7.114 -2.128 -1.885 H5 HOK 44 HOK H6 H6 H 0 1 N N N -89.433 -17.204 92.713 4.915 -2.059 -2.987 H6 HOK 45 HOK H7 H7 H 0 1 N N N -88.078 -18.933 91.600 3.212 -0.446 -2.241 H7 HOK 46 HOK H8 H8 H 0 1 N N N -82.888 -23.444 86.096 -2.066 5.533 0.019 H8 HOK 47 HOK H9 H9 H 0 1 N N N -84.541 -23.877 85.541 -2.657 4.491 1.336 H9 HOK 48 HOK H10 H10 H 0 1 N N N -83.531 -22.756 84.566 -1.365 5.675 1.649 H10 HOK 49 HOK H11 H11 H 0 1 N N N -81.181 -18.632 81.593 -2.652 -3.978 0.949 H11 HOK 50 HOK H12 H12 H 0 1 N N N -77.185 -17.490 80.926 1.396 -3.363 1.897 H12 HOK 51 HOK H13 H13 H 0 1 N N N -77.335 -18.495 83.328 0.367 -1.006 1.389 H13 HOK 52 HOK H14 H14 H 0 1 N N N -80.002 -20.333 88.995 -5.405 -2.788 -0.713 H14 HOK 53 HOK H15 H15 H 0 1 N N N -80.224 -21.780 87.954 -5.732 -1.540 -1.939 H15 HOK 54 HOK H16 H16 H 0 1 N N N -78.823 -22.129 90.029 -7.604 -3.154 -1.815 H16 HOK 55 HOK H17 H17 H 0 1 N N N -78.042 -22.597 88.481 -7.798 -2.802 -0.080 H17 HOK 56 HOK H18 H18 H 0 1 N N N -76.512 -21.297 89.992 -8.107 -0.802 -2.368 H18 HOK 57 HOK H19 H19 H 0 1 N N N -77.646 -19.908 89.896 -9.427 -1.499 -1.398 H19 HOK 58 HOK H20 H20 H 0 1 N N N -76.361 -21.290 87.496 -8.494 -0.473 0.643 H20 HOK 59 HOK H21 H21 H 0 1 N N N -77.263 -19.494 86.209 -6.393 0.675 -1.251 H21 HOK 60 HOK H22 H22 H 0 1 N N N -77.794 -18.619 87.685 -6.551 1.054 0.481 H22 HOK 61 HOK H23 H23 H 0 1 N N N -87.170 -19.708 89.537 3.763 2.150 0.120 H23 HOK 62 HOK H24 H24 H 0 1 N N N -83.445 -20.604 84.071 -3.163 3.046 0.010 H24 HOK 63 HOK H25 H25 H 0 1 N N N -74.862 -20.043 88.803 -8.882 1.780 -0.048 H25 HOK 64 # # 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 HOK NAZ CBA SING Y N 1 HOK NAZ CAY DOUB Y N 2 HOK CBA CBB DOUB Y N 3 HOK CAY NAX SING Y N 4 HOK CBB NAX SING Y N 5 HOK NAX CAT SING N N 6 HOK CAT NAS DOUB Y N 7 HOK CAT NAU SING Y N 8 HOK NAS CAR SING Y N 9 HOK NAQ CAR SING N N 10 HOK NAQ CAC SING N N 11 HOK NAU CAV DOUB Y N 12 HOK CAR NAW DOUB Y N 13 HOK CAP CAB SING N N 14 HOK CAC CAB DOUB Y N 15 HOK CAC CAD SING Y N 16 HOK CAV NAW SING Y N 17 HOK CAV NBC SING N N 18 HOK CAB CAA SING Y N 19 HOK CAD CAE DOUB Y N 20 HOK NBC CBH SING N N 21 HOK NBC CBD SING N N 22 HOK CBH CBG SING N N 23 HOK CAA CAF DOUB Y N 24 HOK CAE CAF SING Y N 25 HOK CAE CAG SING N N 26 HOK OAI CAG DOUB N N 27 HOK FBK CBJ SING N N 28 HOK CBG OBI SING N N 29 HOK CBG CBF SING N N 30 HOK CBD CBE SING N N 31 HOK CAG NAH SING N N 32 HOK CBE CBF SING N N 33 HOK CBJ FBM SING N N 34 HOK CBJ FBL SING N N 35 HOK CBJ CAL SING N N 36 HOK CAK CAL DOUB Y N 37 HOK CAK CAJ SING Y N 38 HOK NAH CAJ SING N N 39 HOK CAL CAM SING Y N 40 HOK CAJ CAO DOUB Y N 41 HOK CAO CAN SING Y N 42 HOK CAM CAN DOUB Y N 43 HOK CAA H1 SING N N 44 HOK CAD H2 SING N N 45 HOK CAF H3 SING N N 46 HOK CAK H4 SING N N 47 HOK CAM H5 SING N N 48 HOK CAN H6 SING N N 49 HOK CAO H7 SING N N 50 HOK CAP H8 SING N N 51 HOK CAP H9 SING N N 52 HOK CAP H10 SING N N 53 HOK CAY H11 SING N N 54 HOK CBA H12 SING N N 55 HOK CBB H13 SING N N 56 HOK CBD H14 SING N N 57 HOK CBD H15 SING N N 58 HOK CBE H16 SING N N 59 HOK CBE H17 SING N N 60 HOK CBF H18 SING N N 61 HOK CBF H19 SING N N 62 HOK CBG H20 SING N N 63 HOK CBH H21 SING N N 64 HOK CBH H22 SING N N 65 HOK NAH H23 SING N N 66 HOK NAQ H24 SING N N 67 HOK OBI H25 SING N N 68 # # 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 HOK InChI InChI 1.03 "InChI=1S/C26H25F3N8O2/c1-16-7-8-17(22(39)31-19-5-2-4-18(13-19)26(27,28)29)12-21(16)32-23-33-24(36-10-3-6-20(38)14-36)35-25(34-23)37-11-9-30-15-37/h2,4-5,7-9,11-13,15,20,38H,3,6,10,14H2,1H3,(H,31,39)(H,32,33,34,35)/t20-/m0/s1" HOK InChIKey InChI 1.03 JHUYRHDBWXUNON-FQEVSTJZSA-N HOK SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F" HOK SMILES CACTVS 3.385 "Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F" HOK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2nc(nc(n2)N3CCC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" HOK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2nc(nc(n2)N3CCCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id HOK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HOK "Create component" 2018-12-14 EBI HOK "Initial release" 2020-01-15 RCSB ##