data_A4X # _chem_comp.id A4X _chem_comp.name "4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 F2 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-19 _chem_comp.pdbx_modified_date 2018-10-19 _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 519.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4X _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 6AKY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 A4X C4 C1 C 0 1 Y N N -8.920 22.927 22.966 -6.409 0.124 0.283 C4 A4X 1 A4X C14 C2 C 0 1 N N N -7.886 25.239 20.504 -6.427 -3.449 0.943 C14 A4X 2 A4X C5 C3 C 0 1 N N N -6.060 21.910 21.446 -3.468 -0.465 0.978 C5 A4X 3 A4X C6 C4 C 0 1 N N N -5.643 23.259 23.642 -4.057 -0.906 -1.416 C6 A4X 4 A4X C11 C5 C 0 1 N N N -8.838 21.850 24.019 -5.819 1.455 -0.107 C11 A4X 5 A4X C7 C6 C 0 1 Y N N -8.538 24.321 21.534 -6.670 -1.977 0.733 C7 A4X 6 A4X C8 C7 C 0 1 N N N -3.717 22.550 21.223 -1.713 -2.116 0.347 C8 A4X 7 A4X C9 C8 C 0 1 N N N -3.402 23.362 22.446 -2.075 -2.388 -1.128 C9 A4X 8 A4X C10 C9 C 0 1 N N N -3.010 20.495 23.313 -0.460 0.133 -1.182 C10 A4X 9 A4X C12 C10 C 0 1 N N N -3.021 19.078 22.753 0.135 1.332 -0.441 C12 A4X 10 A4X C13 C11 C 0 1 N N S -1.858 18.385 23.419 1.605 1.496 -0.833 C13 A4X 11 A4X N1 N1 N 0 1 Y N N -7.892 23.447 22.287 -5.754 -1.060 0.340 N1 A4X 12 A4X N2 N2 N 0 1 N N N -4.259 21.266 22.995 -1.871 -0.024 -0.806 N2 A4X 13 A4X C3 C12 C 0 1 N N S -4.238 22.665 23.499 -2.547 -1.022 -1.677 C3 A4X 14 A4X N3 N3 N 0 1 Y N N -10.070 23.481 22.618 -7.647 -0.100 0.634 N3 A4X 15 A4X C21 C13 C 0 1 N N N -1.159 16.160 19.623 5.544 -1.381 -1.372 C21 A4X 16 A4X C23 C14 C 0 1 N N N -0.991 14.980 18.677 6.340 -2.593 -0.883 C23 A4X 17 A4X C18 C15 C 0 1 N N N 0.471 14.669 18.476 6.757 -2.377 0.572 C18 A4X 18 A4X F1 F1 F 0 1 N N N 0.910 15.687 17.826 7.553 -1.229 0.664 F1 A4X 19 A4X F2 F2 F 0 1 N N N 0.658 13.556 17.747 7.485 -3.485 1.019 F2 A4X 20 A4X C24 C16 C 0 1 N N N 1.146 14.442 19.814 5.509 -2.203 1.440 C24 A4X 21 A4X C22 C17 C 0 1 N N N 1.138 15.681 20.612 4.714 -0.991 0.952 C22 A4X 22 A4X C17 C18 C 0 1 N N N -0.355 15.969 20.903 4.296 -1.207 -0.504 C17 A4X 23 A4X C16 C19 C 0 1 N N N -0.520 17.256 21.714 3.513 -0.013 -0.984 C16 A4X 24 A4X O1 O1 O 0 1 N N N 0.170 18.245 21.492 3.913 0.635 -1.928 O1 A4X 25 A4X N5 N4 N 0 1 N N N -1.506 17.226 22.601 2.367 0.335 -0.365 N5 A4X 26 A4X C15 C20 C 0 1 Y N N -2.207 17.927 24.844 2.157 2.747 -0.200 C15 A4X 27 A4X C25 C21 C 0 1 Y N N -1.300 18.073 25.839 2.297 3.935 -0.897 C25 A4X 28 A4X C27 C22 C 0 1 Y N N -1.723 17.654 27.019 2.801 4.946 -0.188 C27 A4X 29 A4X S1 S1 S 0 1 Y N N -3.294 17.093 26.723 3.131 4.409 1.454 S1 A4X 30 A4X C26 C23 C 0 1 Y N N -3.381 17.380 25.155 2.543 2.795 1.076 C26 A4X 31 A4X C2 C24 C 0 1 N N R -4.632 21.476 21.586 -1.998 -0.611 0.555 C2 A4X 32 A4X C1 C25 C 0 1 N N S -6.355 23.206 22.239 -4.341 -1.300 0.036 C1 A4X 33 A4X N4 N5 N 0 1 Y N N -9.849 24.291 21.793 -7.802 -1.348 0.899 N4 A4X 34 A4X C20 C26 C 0 1 N N N -8.856 22.491 25.424 -6.553 2.000 -1.333 C20 A4X 35 A4X C19 C27 C 0 1 N N N -9.997 20.868 23.844 -5.967 2.439 1.055 C19 A4X 36 A4X H1 H1 H 0 1 N N N -8.658 25.857 20.022 -6.038 -3.614 1.948 H1 A4X 37 A4X H2 H2 H 0 1 N N N -7.155 25.890 21.005 -7.364 -3.993 0.823 H2 A4X 38 A4X H3 H3 H 0 1 N N N -7.375 24.631 19.743 -5.703 -3.806 0.211 H3 A4X 39 A4X H4 H4 H 0 1 N N N -6.274 22.089 20.382 -3.591 -0.822 2.001 H4 A4X 40 A4X H5 H5 H 0 1 N N N -6.713 21.108 21.821 -3.764 0.582 0.917 H5 A4X 41 A4X H6 H6 H 0 1 N N N -6.220 22.674 24.373 -4.379 0.121 -1.585 H6 A4X 42 A4X H7 H7 H 0 1 N N N -5.571 24.303 23.982 -4.596 -1.575 -2.088 H7 A4X 43 A4X H8 H8 H 0 1 N N N -7.891 21.303 23.897 -4.762 1.328 -0.343 H8 A4X 44 A4X H9 H9 H 0 1 N N N -4.187 23.194 20.465 -2.339 -2.716 1.008 H9 A4X 45 A4X H10 H10 H 0 1 N N N -2.789 22.122 20.816 -0.659 -2.331 0.524 H10 A4X 46 A4X H11 H11 H 0 1 N N N -2.331 23.319 22.691 -1.199 -2.736 -1.676 H11 A4X 47 A4X H12 H12 H 0 1 N N N -3.708 24.411 22.321 -2.879 -3.121 -1.192 H12 A4X 48 A4X H13 H13 H 0 1 N N N -2.903 20.438 24.406 -0.386 0.297 -2.257 H13 A4X 49 A4X H14 H14 H 0 1 N N N -2.150 21.032 22.888 0.090 -0.769 -0.914 H14 A4X 50 A4X H15 H15 H 0 1 N N N -3.966 18.572 23.001 -0.415 2.234 -0.709 H15 A4X 51 A4X H16 H16 H 0 1 N N N -2.888 19.093 21.661 0.062 1.168 0.634 H16 A4X 52 A4X H17 H17 H 0 1 N N N -1.005 19.078 23.469 1.686 1.571 -1.917 H17 A4X 53 A4X H19 H19 H 0 1 N N N -3.722 22.708 24.470 -2.302 -0.895 -2.732 H19 A4X 54 A4X H20 H20 H 0 1 N N N -0.815 17.075 19.118 6.164 -0.487 -1.300 H20 A4X 55 A4X H21 H21 H 0 1 N N N -2.223 16.262 19.881 5.247 -1.535 -2.409 H21 A4X 56 A4X H22 H22 H 0 1 N N N -1.493 14.099 19.104 5.720 -3.487 -0.955 H22 A4X 57 A4X H23 H23 H 0 1 N N N -1.446 15.227 17.706 7.229 -2.717 -1.502 H23 A4X 58 A4X H24 H24 H 0 1 N N N 0.608 13.655 20.362 4.890 -3.097 1.369 H24 A4X 59 A4X H25 H25 H 0 1 N N N 2.186 14.126 19.646 5.807 -2.049 2.478 H25 A4X 60 A4X H26 H26 H 0 1 N N N 1.693 15.538 21.551 3.825 -0.867 1.571 H26 A4X 61 A4X H27 H27 H 0 1 N N N 1.586 16.509 20.043 5.333 -0.097 1.024 H27 A4X 62 A4X H28 H28 H 0 1 N N N -0.776 15.127 21.473 3.677 -2.101 -0.575 H28 A4X 63 A4X H29 H29 H 0 1 N N N -2.027 16.380 22.714 2.047 -0.184 0.389 H29 A4X 64 A4X H30 H30 H 0 1 N N N -0.318 18.494 25.682 2.018 4.035 -1.935 H30 A4X 65 A4X H31 H31 H 0 1 N N N -1.189 17.666 27.958 2.980 5.942 -0.565 H31 A4X 66 A4X H33 H33 H 0 1 N N N -4.209 17.176 24.493 2.504 1.969 1.770 H33 A4X 67 A4X H35 H35 H 0 1 N N N -4.442 20.572 20.989 -1.317 -0.158 1.275 H35 A4X 68 A4X H36 H36 H 0 1 N N N -5.931 24.033 21.650 -4.115 -2.358 0.176 H36 A4X 69 A4X H37 H37 H 0 1 N N N -8.796 21.702 26.188 -6.126 2.962 -1.615 H37 A4X 70 A4X H38 H38 H 0 1 N N N -7.996 23.169 25.529 -6.448 1.298 -2.161 H38 A4X 71 A4X H39 H39 H 0 1 N N N -9.789 23.059 25.556 -7.610 2.126 -1.097 H39 A4X 72 A4X H40 H40 H 0 1 N N N -9.934 20.084 24.613 -5.443 2.050 1.929 H40 A4X 73 A4X H41 H41 H 0 1 N N N -10.951 21.405 23.946 -5.539 3.401 0.774 H41 A4X 74 A4X H42 H42 H 0 1 N N N -9.940 20.408 22.847 -7.023 2.566 1.291 H42 A4X 75 # 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 A4X C4 C11 SING N N 1 A4X C4 N1 SING Y N 2 A4X C4 N3 DOUB Y N 3 A4X C14 C7 SING N N 4 A4X C5 C2 SING N N 5 A4X C5 C1 SING N N 6 A4X C6 C3 SING N N 7 A4X C6 C1 SING N N 8 A4X C11 C20 SING N N 9 A4X C11 C19 SING N N 10 A4X C7 N1 SING Y N 11 A4X C7 N4 DOUB Y N 12 A4X C8 C9 SING N N 13 A4X C8 C2 SING N N 14 A4X C9 C3 SING N N 15 A4X C10 C12 SING N N 16 A4X C10 N2 SING N N 17 A4X C12 C13 SING N N 18 A4X C13 N5 SING N N 19 A4X C13 C15 SING N N 20 A4X N1 C1 SING N N 21 A4X N2 C3 SING N N 22 A4X N2 C2 SING N N 23 A4X N3 N4 SING Y N 24 A4X C21 C23 SING N N 25 A4X C21 C17 SING N N 26 A4X C23 C18 SING N N 27 A4X C18 F1 SING N N 28 A4X C18 F2 SING N N 29 A4X C18 C24 SING N N 30 A4X C24 C22 SING N N 31 A4X C22 C17 SING N N 32 A4X C17 C16 SING N N 33 A4X C16 O1 DOUB N N 34 A4X C16 N5 SING N N 35 A4X C15 C25 SING Y N 36 A4X C15 C26 DOUB Y N 37 A4X C25 C27 DOUB Y N 38 A4X C27 S1 SING Y N 39 A4X S1 C26 SING Y N 40 A4X C14 H1 SING N N 41 A4X C14 H2 SING N N 42 A4X C14 H3 SING N N 43 A4X C5 H4 SING N N 44 A4X C5 H5 SING N N 45 A4X C6 H6 SING N N 46 A4X C6 H7 SING N N 47 A4X C11 H8 SING N N 48 A4X C8 H9 SING N N 49 A4X C8 H10 SING N N 50 A4X C9 H11 SING N N 51 A4X C9 H12 SING N N 52 A4X C10 H13 SING N N 53 A4X C10 H14 SING N N 54 A4X C12 H15 SING N N 55 A4X C12 H16 SING N N 56 A4X C13 H17 SING N N 57 A4X C3 H19 SING N N 58 A4X C21 H20 SING N N 59 A4X C21 H21 SING N N 60 A4X C23 H22 SING N N 61 A4X C23 H23 SING N N 62 A4X C24 H24 SING N N 63 A4X C24 H25 SING N N 64 A4X C22 H26 SING N N 65 A4X C22 H27 SING N N 66 A4X C17 H28 SING N N 67 A4X N5 H29 SING N N 68 A4X C25 H30 SING N N 69 A4X C27 H31 SING N N 70 A4X C26 H33 SING N N 71 A4X C2 H35 SING N N 72 A4X C1 H36 SING N N 73 A4X C20 H37 SING N N 74 A4X C20 H38 SING N N 75 A4X C20 H39 SING N N 76 A4X C19 H40 SING N N 77 A4X C19 H41 SING N N 78 A4X C19 H42 SING N N 79 # 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 A4X SMILES ACDLabs 12.01 "c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4" A4X InChI InChI 1.03 "InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1" A4X InChIKey InChI 1.03 KESMRFWRGXZDEF-KIHHCIJBSA-N A4X SMILES_CANONICAL CACTVS 3.385 "CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5" A4X SMILES CACTVS 3.385 "CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5cscc5" A4X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C" A4X SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C" # 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 A4X "SYSTEMATIC NAME" ACDLabs 12.01 "4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide" A4X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,4-bis(fluoranyl)-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-yl-propyl]cyclohexane-1-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 A4X "Create component" 2018-09-19 PDBJ A4X "Initial release" 2018-10-24 RCSB #