data_8HT # _chem_comp.id 8HT _chem_comp.name "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-07 _chem_comp.pdbx_modified_date 2017-05-19 _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 443.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HT _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 5N0M _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 8HT C23 C1 C 0 1 Y N N -27.440 21.992 -29.729 -8.423 -1.506 -0.883 C23 8HT 1 8HT C22 C2 C 0 1 Y N N -26.711 22.684 -28.786 -7.380 -1.816 -1.737 C22 8HT 2 8HT C24 C3 C 0 1 Y N N -27.803 20.681 -29.499 -8.178 -0.837 0.303 C24 8HT 3 8HT C30 C4 C 0 1 Y N N -18.663 17.129 -21.551 2.355 6.497 -1.131 C30 8HT 4 8HT C31 C5 C 0 1 Y N N -18.931 17.247 -20.196 3.672 6.333 -0.727 C31 8HT 5 8HT C21 C6 C 0 1 Y N N -26.340 22.052 -27.618 -6.088 -1.458 -1.410 C21 8HT 6 8HT C25 C7 C 0 1 Y N N -27.432 20.061 -28.323 -6.890 -0.474 0.640 C25 8HT 7 8HT C16 C8 C 0 1 Y N N -26.699 20.489 -24.908 -3.395 -0.707 -0.720 C16 8HT 8 8HT C18 C9 C 0 1 Y N N -25.446 18.968 -26.257 -4.199 0.278 1.335 C18 8HT 9 8HT C15 C10 C 0 1 Y N N -26.276 19.820 -23.774 -2.108 -0.348 -0.390 C15 8HT 10 8HT C19 C11 C 0 1 Y N N -25.019 18.296 -25.131 -2.911 0.628 1.672 C19 8HT 11 8HT C29 C12 C 0 1 Y N N -19.629 16.779 -22.477 1.455 5.459 -1.019 C29 8HT 12 8HT C32 C13 C 0 1 Y N N -20.187 17.009 -19.676 4.101 5.141 -0.216 C32 8HT 13 8HT C20 C14 C 0 1 Y N N -26.697 20.739 -27.372 -5.835 -0.784 -0.217 C20 8HT 14 8HT C17 C15 C 0 1 Y N N -26.285 20.067 -26.160 -4.449 -0.396 0.140 C17 8HT 15 8HT C14 C16 C 0 1 Y N N -25.436 18.726 -23.893 -1.856 0.322 0.809 C14 8HT 16 8HT C28 C17 C 0 1 Y N N -20.900 16.531 -21.975 1.871 4.242 -0.497 C28 8HT 17 8HT C33 C18 C 0 1 Y N N -21.138 16.649 -20.608 3.208 4.073 -0.098 C33 8HT 18 8HT C26 C19 C 0 1 Y N N -22.954 16.075 -21.689 2.176 2.197 0.276 C26 8HT 19 8HT C12 C20 C 0 1 N N N -24.966 17.997 -22.703 -0.473 0.697 1.171 C12 8HT 20 8HT C3 C21 C 0 1 N N N -24.169 9.874 -20.271 4.305 -4.895 -0.213 C3 8HT 21 8HT C2 C22 C 0 1 N N N -24.618 9.245 -21.578 4.127 -6.302 0.298 C2 8HT 22 8HT C7 C23 C 0 1 N N N -24.078 13.478 -21.031 2.718 -1.585 0.501 C7 8HT 23 8HT C8 C24 C 0 1 N N N -24.534 14.302 -22.204 2.899 -0.157 -0.018 C8 8HT 24 8HT C6 C25 C 0 1 N N N -24.434 12.062 -21.338 3.701 -2.515 -0.213 C6 8HT 25 8HT C9 C26 C 0 1 N N S -24.377 15.744 -21.850 1.916 0.773 0.696 C9 8HT 26 8HT N27 N1 N 0 1 Y N N -22.049 16.171 -22.638 1.245 3.035 -0.255 N27 8HT 27 8HT N4 N2 N 0 1 N N N -23.986 9.103 -19.247 5.192 -4.644 -1.120 N4 8HT 28 8HT N34 N3 N 0 1 Y N N -22.455 16.345 -20.445 3.324 2.802 0.366 N34 8HT 29 8HT N11 N4 N 0 1 N N N -24.958 16.618 -22.860 0.544 0.401 0.338 N11 8HT 30 8HT N5 N5 N 0 1 N N N -24.040 11.241 -20.216 3.528 -3.882 0.284 N5 8HT 31 8HT O13 O1 O 0 1 N N N -24.630 18.633 -21.705 -0.253 1.272 2.219 O13 8HT 32 8HT H1 H1 H 0 1 N N N -27.728 22.477 -30.650 -9.433 -1.784 -1.145 H1 8HT 33 8HT H2 H2 H 0 1 N N N -26.433 23.713 -28.960 -7.577 -2.339 -2.661 H2 8HT 34 8HT H3 H3 H 0 1 N N N -28.376 20.141 -30.238 -8.996 -0.598 0.966 H3 8HT 35 8HT H4 H4 H 0 1 N N N -17.658 17.318 -21.898 2.032 7.446 -1.533 H4 8HT 36 8HT H5 H5 H 0 1 N N N -18.133 17.534 -19.527 4.365 7.157 -0.817 H5 8HT 37 8HT H6 H6 H 0 1 N N N -25.761 22.591 -26.883 -5.274 -1.701 -2.078 H6 8HT 38 8HT H7 H7 H 0 1 N N N -27.720 19.035 -28.145 -6.700 0.049 1.565 H7 8HT 39 8HT H8 H8 H 0 1 N N N -27.354 21.343 -24.817 -3.590 -1.226 -1.647 H8 8HT 40 8HT H9 H9 H 0 1 N N N -25.121 18.632 -27.231 -5.015 0.519 2.000 H9 8HT 41 8HT H10 H10 H 0 1 N N N -26.600 20.150 -22.798 -1.293 -0.586 -1.058 H10 8HT 42 8HT H11 H11 H 0 1 N N N -24.364 17.442 -25.220 -2.718 1.151 2.598 H11 8HT 43 8HT H12 H12 H 0 1 N N N -19.407 16.703 -23.531 0.431 5.592 -1.335 H12 8HT 44 8HT H13 H13 H 0 1 N N N -20.408 17.098 -18.623 5.128 5.024 0.095 H13 8HT 45 8HT H14 H14 H 0 1 N N N -24.715 10.016 -22.356 4.318 -6.326 1.371 H14 8HT 46 8HT H15 H15 H 0 1 N N N -23.891 8.486 -21.903 3.107 -6.633 0.103 H15 8HT 47 8HT H17 H17 H 0 1 N N N -22.990 13.575 -20.899 2.909 -1.609 1.574 H17 8HT 48 8HT H18 H18 H 0 1 N N N -24.589 13.807 -20.115 1.698 -1.916 0.306 H18 8HT 49 8HT H19 H19 H 0 1 N N N -25.590 14.085 -22.423 3.919 0.174 0.177 H19 8HT 50 8HT H20 H20 H 0 1 N N N -23.920 14.066 -23.086 2.708 -0.133 -1.091 H20 8HT 51 8HT H21 H21 H 0 1 N N N -25.519 11.978 -21.498 3.511 -2.491 -1.285 H21 8HT 52 8HT H22 H22 H 0 1 N N N -23.903 11.733 -22.244 4.721 -2.184 -0.017 H22 8HT 53 8HT H23 H23 H 0 1 N N N -24.888 15.922 -20.892 2.047 0.682 1.774 H23 8HT 54 8HT H24 H24 H 0 1 N N N -22.169 16.017 -23.619 0.315 2.825 -0.430 H24 8HT 55 8HT H25 H25 H 0 1 N N N -23.743 9.621 -18.427 5.307 -3.739 -1.449 H25 8HT 56 8HT H27 H27 H 0 1 N N N -25.359 16.216 -23.683 0.369 -0.057 -0.499 H27 8HT 57 8HT H28 H28 H 0 1 N N N -23.670 11.671 -19.392 2.863 -4.071 0.965 H28 8HT 58 8HT F1 F1 F 0 1 N N N -26.117 8.525 -21.282 5.026 -7.152 -0.354 F1 8HT 59 # 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 8HT C23 C24 DOUB Y N 1 8HT C23 C22 SING Y N 2 8HT C24 C25 SING Y N 3 8HT C22 C21 DOUB Y N 4 8HT C25 C20 DOUB Y N 5 8HT C21 C20 SING Y N 6 8HT C20 C17 SING N N 7 8HT C18 C17 DOUB Y N 8 8HT C18 C19 SING Y N 9 8HT C17 C16 SING Y N 10 8HT C19 C14 DOUB Y N 11 8HT C16 C15 DOUB Y N 12 8HT C14 C15 SING Y N 13 8HT C14 C12 SING N N 14 8HT N11 C12 SING N N 15 8HT N11 C9 SING N N 16 8HT C12 O13 DOUB N N 17 8HT N27 C28 SING Y N 18 8HT N27 C26 SING Y N 19 8HT C29 C28 DOUB Y N 20 8HT C29 C30 SING Y N 21 8HT C8 C9 SING N N 22 8HT C8 C7 SING N N 23 8HT C28 C33 SING Y N 24 8HT C9 C26 SING N N 25 8HT C26 N34 DOUB Y N 26 8HT C2 C3 SING N N 27 8HT C30 C31 DOUB Y N 28 8HT C6 C7 SING N N 29 8HT C6 N5 SING N N 30 8HT C33 N34 SING Y N 31 8HT C33 C32 DOUB Y N 32 8HT C3 N5 SING N N 33 8HT C3 N4 DOUB N N 34 8HT C31 C32 SING Y N 35 8HT C23 H1 SING N N 36 8HT C22 H2 SING N N 37 8HT C24 H3 SING N N 38 8HT C30 H4 SING N N 39 8HT C31 H5 SING N N 40 8HT C21 H6 SING N N 41 8HT C25 H7 SING N N 42 8HT C16 H8 SING N N 43 8HT C18 H9 SING N N 44 8HT C15 H10 SING N N 45 8HT C19 H11 SING N N 46 8HT C29 H12 SING N N 47 8HT C32 H13 SING N N 48 8HT C2 H14 SING N N 49 8HT C2 H15 SING N N 50 8HT C7 H17 SING N N 51 8HT C7 H18 SING N N 52 8HT C8 H19 SING N N 53 8HT C8 H20 SING N N 54 8HT C6 H21 SING N N 55 8HT C6 H22 SING N N 56 8HT C9 H23 SING N N 57 8HT N27 H24 SING N N 58 8HT N4 H25 SING N N 59 8HT N11 H27 SING N N 60 8HT N5 H28 SING N N 61 8HT C2 F1 SING N N 62 # 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 8HT InChI InChI 1.03 "InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1" 8HT InChIKey InChI 1.03 YLSHDLCSANAKPH-QHCPKHFHSA-N 8HT SMILES_CANONICAL CACTVS 3.385 "FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3" 8HT SMILES CACTVS 3.385 "FCC(=N)NCCC[CH](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3" 8HT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\CF)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3ccc(cc3)c4ccccc4" 8HT SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C(=O)NC(CCCNC(=N)CF)c3[nH]c4ccccc4n3" # 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 8HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-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 8HT "Create component" 2017-02-07 EBI 8HT "Other modification" 2017-02-07 EBI 8HT "Initial release" 2017-05-24 RCSB #