data_KHT # _chem_comp.id KHT _chem_comp.name "~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2019-12-27 _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 513.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHT _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 6RSR _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 KHT C1 C1 C 0 1 N N N 2.977 -33.084 -21.005 11.721 -3.289 -0.317 C1 KHT 1 KHT C10 C2 C 0 1 Y N N -2.001 -30.965 -17.333 5.162 -0.706 -0.970 C10 KHT 2 KHT C11 C3 C 0 1 Y N N -0.635 -31.208 -17.588 6.464 -0.741 -0.559 C11 KHT 3 KHT C12 C4 C 0 1 Y N N -3.501 -30.101 -14.169 2.556 1.357 0.385 C12 KHT 4 KHT C13 C5 C 0 1 Y N N -4.315 -29.682 -11.841 0.285 1.539 -0.377 C13 KHT 5 KHT C14 C6 C 0 1 Y N N -2.861 -29.853 -10.043 -0.402 0.257 -2.168 C14 KHT 6 KHT C15 C7 C 0 1 Y N N -3.862 -29.527 -9.148 -1.658 0.831 -2.147 C15 KHT 7 KHT C16 C8 C 0 1 Y N N -5.183 -29.260 -9.620 -1.946 1.800 -1.196 C16 KHT 8 KHT C17 C9 C 0 1 Y N N -5.381 -29.356 -11.023 -0.957 2.158 -0.297 C17 KHT 9 KHT C18 C10 C 0 1 N N N -6.326 -28.897 -8.649 -3.306 2.447 -1.143 C18 KHT 10 KHT C19 C11 C 0 1 N N N -7.066 -27.091 -9.692 -5.435 2.394 0.011 C19 KHT 11 KHT C2 C12 C 0 1 N N N 3.624 -32.578 -19.878 11.326 -1.852 -0.095 C2 KHT 12 KHT C20 C13 C 0 1 N N N -7.669 -25.715 -9.445 -6.238 1.642 1.078 C20 KHT 13 KHT C21 C14 C 0 1 N N N -7.246 -25.724 -7.233 -5.207 -0.500 0.227 C21 KHT 14 KHT C22 C15 C 0 1 N N N -7.058 -27.241 -7.350 -4.444 0.336 -0.806 C22 KHT 15 KHT C23 C16 C 0 1 N N N -6.221 -23.887 -8.600 -7.622 -0.331 0.621 C23 KHT 16 KHT C24 C17 C 0 1 N N N -5.502 -23.168 -7.439 -7.769 -1.761 0.170 C24 KHT 17 KHT C25 C18 C 0 1 N N N -4.862 -21.815 -7.963 -9.242 -2.169 0.242 C25 KHT 18 KHT C3 C19 C 0 1 N N N 4.367 -32.998 -20.978 12.086 -2.079 -1.138 C3 KHT 19 KHT C4 C20 C 0 1 N N N 3.555 -31.984 -18.475 10.576 -0.850 0.743 C4 KHT 20 KHT C5 C21 C 0 1 N N N 1.772 -31.391 -16.829 8.311 0.030 0.924 C5 KHT 21 KHT C6 C22 C 0 1 Y N N 0.305 -31.123 -16.550 6.900 0.079 0.489 C6 KHT 22 KHT C7 C23 C 0 1 Y N N -0.123 -30.797 -15.247 6.008 0.939 1.122 C7 KHT 23 KHT C8 C24 C 0 1 Y N N -1.501 -30.551 -14.989 4.678 0.978 0.705 C8 KHT 24 KHT C9 C25 C 0 1 Y N N -2.431 -30.632 -16.014 4.258 0.147 -0.349 C9 KHT 25 KHT F1 F1 F 0 1 N N N -3.807 -21.479 -7.179 -9.379 -3.497 -0.177 F1 KHT 26 KHT F2 F2 F 0 1 N N N -4.454 -21.975 -9.239 -9.696 -2.046 1.559 F2 KHT 27 KHT F3 F3 F 0 1 N N N -5.799 -20.826 -7.918 -9.997 -1.337 -0.591 F3 KHT 28 KHT N1 N1 N 0 1 N N N 2.172 -31.711 -18.154 9.176 -0.802 0.312 N1 KHT 29 KHT N2 N2 N 0 1 Y N N -3.662 -30.343 -15.459 2.914 0.410 -0.532 N2 KHT 30 KHT N3 N3 N 0 1 Y N N -2.203 -30.218 -13.865 3.594 1.691 1.110 N3 KHT 31 KHT N4 N4 N 0 1 N N N -4.539 -29.772 -13.275 1.288 1.886 0.525 N4 KHT 32 KHT N5 N5 N 0 1 Y N N -3.100 -29.925 -11.351 0.522 0.619 -1.298 N5 KHT 33 KHT N6 N6 N 0 1 N N N -6.470 -27.644 -8.560 -4.183 1.672 -0.254 N6 KHT 34 KHT N7 N7 N 0 1 N N N -7.038 -25.100 -8.410 -6.404 0.248 0.641 N7 KHT 35 KHT O1 O1 O 0 1 N N N 2.599 -31.340 -15.937 8.691 0.741 1.834 O1 KHT 36 KHT O2 O2 O 0 1 N N N -6.105 -23.426 -9.713 -8.598 0.300 0.966 O2 KHT 37 KHT H1 H1 H 0 1 N N N 2.397 -32.412 -21.654 12.482 -3.724 0.332 H1 KHT 38 KHT H11 H2 H 0 1 N N N 2.486 -34.067 -20.962 10.974 -3.978 -0.712 H11 KHT 39 KHT H101 H3 H 0 0 N N N -2.721 -31.031 -18.136 4.836 -1.338 -1.782 H101 KHT 40 KHT H111 H4 H 0 0 N N N -0.311 -31.461 -18.587 7.162 -1.406 -1.046 H111 KHT 41 KHT H141 H5 H 0 0 N N N -1.866 -30.053 -9.675 -0.173 -0.497 -2.906 H141 KHT 42 KHT H151 H6 H 0 0 N N N -3.645 -29.474 -8.091 -2.407 0.529 -2.863 H151 KHT 43 KHT H171 H7 H 0 0 N N N -6.357 -29.176 -11.448 -1.148 2.909 0.456 H171 KHT 44 KHT H181 H8 H 0 0 N N N -7.263 -29.341 -9.016 -3.211 3.464 -0.762 H181 KHT 45 KHT H182 H9 H 0 0 N N N -6.094 -29.303 -7.653 -3.736 2.472 -2.144 H182 KHT 46 KHT H192 H10 H 0 0 N N N -7.865 -27.767 -10.031 -6.019 2.457 -0.907 H192 KHT 47 KHT H191 H11 H 0 0 N N N -6.303 -27.001 -10.479 -5.207 3.398 0.367 H191 KHT 48 KHT H201 H12 H 0 0 N N N -7.559 -25.103 -10.352 -5.701 1.667 2.026 H201 KHT 49 KHT H202 H13 H 0 0 N N N -8.737 -25.825 -9.205 -7.216 2.108 1.195 H202 KHT 50 KHT H212 H14 H 0 0 N N N -6.533 -25.333 -6.492 -5.503 -1.450 -0.217 H212 KHT 51 KHT H211 H15 H 0 0 N N N -8.273 -25.518 -6.898 -4.569 -0.683 1.092 H211 KHT 52 KHT H222 H16 H 0 0 N N N -8.044 -27.721 -7.266 -3.498 -0.151 -1.042 H222 KHT 53 KHT H221 H17 H 0 0 N N N -6.415 -27.576 -6.523 -5.042 0.428 -1.713 H221 KHT 54 KHT H241 H18 H 0 0 N N N -6.227 -22.945 -6.642 -7.415 -1.857 -0.857 H241 KHT 55 KHT H242 H19 H 0 0 N N N -4.709 -23.818 -7.042 -7.180 -2.409 0.819 H242 KHT 56 KHT H31 H20 H 0 1 N N N 5.322 -33.148 -21.459 12.610 -1.678 -1.992 H31 KHT 57 KHT H42 H21 H 0 1 N N N 3.969 -32.700 -17.749 10.623 -1.145 1.792 H42 KHT 58 KHT H41 H22 H 0 1 N N N 4.134 -31.050 -18.440 11.027 0.135 0.623 H41 KHT 59 KHT H71 H23 H 0 1 N N N 0.596 -30.734 -14.443 6.343 1.571 1.931 H71 KHT 60 KHT H12 H24 H 0 1 N N N 1.484 -31.748 -18.879 8.873 -1.369 -0.414 H12 KHT 61 KHT H2 H25 H 0 1 N N N -4.532 -30.320 -15.952 2.332 -0.002 -1.189 H2 KHT 62 KHT H43 H27 H 0 1 N N N -5.455 -29.596 -13.636 1.096 2.500 1.252 H43 KHT 63 # # 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 KHT C1 C3 SING N N 1 KHT C1 C2 SING N N 2 KHT C3 C2 DOUB N N 3 KHT C2 C4 SING N N 4 KHT C4 N1 SING N N 5 KHT N1 C5 SING N N 6 KHT C11 C10 DOUB Y N 7 KHT C11 C6 SING Y N 8 KHT C10 C9 SING Y N 9 KHT C5 C6 SING N N 10 KHT C5 O1 DOUB N N 11 KHT C6 C7 DOUB Y N 12 KHT C9 N2 SING Y N 13 KHT C9 C8 DOUB Y N 14 KHT N2 C12 SING Y N 15 KHT C7 C8 SING Y N 16 KHT C8 N3 SING Y N 17 KHT C12 N3 DOUB Y N 18 KHT C12 N4 SING N N 19 KHT N4 C13 SING N N 20 KHT C13 N5 DOUB Y N 21 KHT C13 C17 SING Y N 22 KHT N5 C14 SING Y N 23 KHT C17 C16 DOUB Y N 24 KHT C14 C15 DOUB Y N 25 KHT O2 C23 DOUB N N 26 KHT C19 C20 SING N N 27 KHT C19 N6 SING N N 28 KHT C16 C15 SING Y N 29 KHT C16 C18 SING N N 30 KHT C20 N7 SING N N 31 KHT F2 C25 SING N N 32 KHT C18 N6 SING N N 33 KHT C23 N7 SING N N 34 KHT C23 C24 SING N N 35 KHT N6 C22 SING N N 36 KHT N7 C21 SING N N 37 KHT C25 F3 SING N N 38 KHT C25 C24 SING N N 39 KHT C25 F1 SING N N 40 KHT C22 C21 SING N N 41 KHT C1 H1 SING N N 42 KHT C1 H11 SING N N 43 KHT C10 H101 SING N N 44 KHT C11 H111 SING N N 45 KHT C14 H141 SING N N 46 KHT C15 H151 SING N N 47 KHT C17 H171 SING N N 48 KHT C18 H181 SING N N 49 KHT C18 H182 SING N N 50 KHT C19 H192 SING N N 51 KHT C19 H191 SING N N 52 KHT C20 H201 SING N N 53 KHT C20 H202 SING N N 54 KHT C21 H212 SING N N 55 KHT C21 H211 SING N N 56 KHT C22 H222 SING N N 57 KHT C22 H221 SING N N 58 KHT C24 H241 SING N N 59 KHT C24 H242 SING N N 60 KHT C3 H31 SING N N 61 KHT C4 H42 SING N N 62 KHT C4 H41 SING N N 63 KHT C7 H71 SING N N 64 KHT N1 H12 SING N N 65 KHT N2 H2 SING N N 66 KHT N4 H43 SING N N 67 # # 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 KHT InChI InChI 1.03 "InChI=1S/C25H26F3N7O2/c26-25(27,28)13-22(36)35-9-7-34(8-10-35)15-17-5-6-29-21(11-17)33-24-31-19-4-3-18(12-20(19)32-24)23(37)30-14-16-1-2-16/h1,3-6,11-12H,2,7-10,13-15H2,(H,30,37)(H2,29,31,32,33)" KHT InChIKey InChI 1.03 FPRFVGAHHDDSJS-UHFFFAOYSA-N KHT SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2" KHT SMILES CACTVS 3.385 "FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2" KHT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)NCC3=CC3)nc([nH]2)Nc4cc(ccn4)CN5CCN(CC5)C(=O)CC(F)(F)F" KHT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)NCC3=CC3)nc([nH]2)Nc4cc(ccn4)CN5CCN(CC5)C(=O)CC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id KHT _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 "~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-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 KHT "Create component" 2019-05-22 PDBE KHT "Initial release" 2020-01-01 RCSB ##