data_FWA # _chem_comp.id FWA _chem_comp.name "6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 Cl F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-23 _chem_comp.pdbx_modified_date 2018-09-14 _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 483.024 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWA _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 6D55 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 FWA N1 N1 N 0 1 N N N 36.959 28.618 26.786 -3.551 -0.020 -0.444 N1 FWA 1 FWA N3 N2 N 0 1 N N N 35.851 28.003 21.512 1.327 2.207 0.330 N3 FWA 2 FWA C4 C1 C 0 1 N N N 39.412 28.610 26.508 -4.975 0.185 -2.425 C4 FWA 3 FWA C5 C2 C 0 1 Y N N 35.695 28.922 26.294 -2.539 -0.735 0.205 C5 FWA 4 FWA C6 C3 C 0 1 Y N N 34.654 29.396 27.128 -2.774 -2.023 0.649 C6 FWA 5 FWA C7 C4 C 0 1 Y N N 33.433 29.637 26.575 -1.774 -2.737 1.294 C7 FWA 6 FWA C8 C5 C 0 1 Y N N 33.024 29.505 25.316 -0.532 -2.170 1.500 C8 FWA 7 FWA C10 C6 C 0 1 Y N N 35.345 28.750 24.951 -1.280 -0.151 0.402 C10 FWA 8 FWA C13 C7 C 0 1 N N N 36.554 26.798 19.997 1.229 4.249 0.470 C13 FWA 9 FWA C15 C8 C 0 1 N N N 37.131 27.294 18.617 2.472 5.091 0.187 C15 FWA 10 FWA C17 C9 C 0 1 N N N 32.878 28.714 22.288 2.135 -0.375 1.693 C17 FWA 11 FWA C20 C10 C 0 1 Y N N 33.311 32.296 21.012 4.774 -0.512 -1.003 C20 FWA 12 FWA C21 C11 C 0 1 N N N 34.039 33.584 21.343 5.724 0.427 -1.700 C21 FWA 13 FWA C22 C12 C 0 1 Y N N 32.473 32.233 19.918 4.753 -1.854 -1.343 C22 FWA 14 FWA C24 C13 C 0 1 N N N 30.809 31.107 18.444 3.855 -4.177 -1.070 C24 FWA 15 FWA N N3 N 0 1 N N N 39.573 28.565 27.981 -6.147 0.347 -1.553 N FWA 16 FWA C C14 C 0 1 N N N 40.875 27.897 28.328 -7.210 1.098 -2.235 C FWA 17 FWA C1 C15 C 0 1 N N N 38.440 27.831 28.637 -5.773 0.994 -0.288 C1 FWA 18 FWA C11 C16 C 0 1 Y N N 35.405 28.266 22.840 0.490 1.121 0.492 C11 FWA 19 FWA C12 C17 C 0 1 N N N 37.162 27.331 21.293 0.708 3.230 -0.544 C12 FWA 20 FWA C14 C18 C 0 1 N N N 36.734 25.332 19.576 0.486 5.557 0.740 C14 FWA 21 FWA C16 C19 C 0 1 N N N 35.120 27.257 20.434 1.249 3.117 1.497 C16 FWA 22 FWA C18 C20 C 0 1 Y N N 32.805 29.950 21.449 3.057 -0.896 0.620 C18 FWA 23 FWA C19 C21 C 0 1 Y N N 33.511 31.160 21.792 3.928 -0.035 -0.020 C19 FWA 24 FWA C2 C22 C 0 1 N N N 37.071 28.544 28.287 -4.723 0.142 0.428 C2 FWA 25 FWA C23 C23 C 0 1 Y N N 31.774 31.065 19.607 3.879 -2.716 -0.701 C23 FWA 26 FWA C25 C24 C 0 1 Y N N 31.931 29.930 20.351 3.030 -2.236 0.278 C25 FWA 27 FWA C3 C25 C 0 1 N N N 38.067 29.314 26.177 -3.924 -0.668 -1.709 C3 FWA 28 FWA C9 C26 C 0 1 Y N N 34.066 29.012 24.483 -0.277 -0.878 1.060 C9 FWA 29 FWA F F1 F 0 1 N N N 32.281 33.289 19.122 5.582 -2.322 -2.301 F FWA 30 FWA N2 N4 N 0 1 Y N N 36.211 28.275 23.925 -0.752 1.062 0.084 N2 FWA 31 FWA N4 N5 N 0 1 N N N 37.146 25.840 18.162 1.823 6.132 1.018 N4 FWA 32 FWA N5 N6 N 0 1 Y N N 34.069 28.682 23.118 0.833 -0.052 1.103 N5 FWA 33 FWA CL CL1 CL 0 0 N N N 32.138 30.170 27.695 -2.086 -4.352 1.847 CL FWA 34 FWA H1 H1 H 0 1 N N N 39.404 27.587 26.105 -5.275 -0.307 -3.350 H1 FWA 35 FWA H2 H2 H 0 1 N N N 40.245 29.173 26.061 -4.554 1.164 -2.654 H2 FWA 36 FWA H3 H3 H 0 1 N N N 34.825 29.563 28.181 -3.742 -2.477 0.495 H3 FWA 37 FWA H4 H4 H 0 1 N N N 32.028 29.742 24.971 0.241 -2.732 2.003 H4 FWA 38 FWA H5 H5 H 0 1 N N N 38.124 27.764 18.679 3.386 4.687 0.622 H5 FWA 39 FWA H6 H6 H 0 1 N N N 36.453 27.945 18.045 2.587 5.369 -0.861 H6 FWA 40 FWA H7 H7 H 0 1 N N N 31.992 28.675 22.939 2.006 -1.137 2.462 H7 FWA 41 FWA H8 H8 H 0 1 N N N 32.885 27.836 21.625 2.566 0.522 2.137 H8 FWA 42 FWA H9 H9 H 0 1 N N N 33.425 34.187 22.028 6.669 0.457 -1.158 H9 FWA 43 FWA H10 H10 H 0 1 N N N 35.000 33.349 21.823 5.901 0.077 -2.717 H10 FWA 44 FWA H11 H11 H 0 1 N N N 34.221 34.151 20.418 5.291 1.427 -1.731 H11 FWA 45 FWA H12 H12 H 0 1 N N N 31.334 30.819 17.521 4.563 -4.721 -0.445 H12 FWA 46 FWA H13 H13 H 0 1 N N N 29.981 30.407 18.629 2.852 -4.574 -0.914 H13 FWA 47 FWA H14 H14 H 0 1 N N N 30.410 32.126 18.336 4.132 -4.292 -2.118 H14 FWA 48 FWA H16 H16 H 0 1 N N N 40.991 27.865 29.421 -7.514 0.562 -3.134 H16 FWA 49 FWA H17 H17 H 0 1 N N N 40.879 26.872 27.929 -8.065 1.204 -1.567 H17 FWA 50 FWA H18 H18 H 0 1 N N N 41.707 28.465 27.887 -6.839 2.086 -2.509 H18 FWA 51 FWA H19 H19 H 0 1 N N N 38.416 26.794 28.272 -5.361 1.983 -0.493 H19 FWA 52 FWA H20 H20 H 0 1 N N N 38.585 27.833 29.727 -6.655 1.092 0.345 H20 FWA 53 FWA H21 H21 H 0 1 N N N 37.419 26.562 22.036 1.172 3.310 -1.526 H21 FWA 54 FWA H22 H22 H 0 1 N N N 38.016 28.012 21.160 -0.380 3.171 -0.589 H22 FWA 55 FWA H23 H23 H 0 1 N N N 35.810 24.735 19.595 0.000 5.977 -0.141 H23 FWA 56 FWA H24 H24 H 0 1 N N N 37.528 24.796 20.117 -0.169 5.520 1.610 H24 FWA 57 FWA H25 H25 H 0 1 N N N 34.585 27.885 19.707 0.325 3.023 2.067 H25 FWA 58 FWA H26 H26 H 0 1 N N N 34.455 26.454 20.785 2.141 3.107 2.124 H26 FWA 59 FWA H27 H27 H 0 1 N N N 34.182 31.184 22.638 3.948 1.011 0.249 H27 FWA 60 FWA H28 H28 H 0 1 N N N 37.058 29.558 28.713 -5.144 -0.837 0.656 H28 FWA 61 FWA H29 H29 H 0 1 N N N 36.231 27.963 28.696 -4.423 0.634 1.352 H29 FWA 62 FWA H30 H30 H 0 1 N N N 31.390 29.030 20.098 2.349 -2.908 0.779 H30 FWA 63 FWA H31 H31 H 0 1 N N N 38.097 30.346 26.557 -3.043 -0.765 -2.342 H31 FWA 64 FWA H32 H32 H 0 1 N N N 37.927 29.329 25.086 -4.337 -1.656 -1.505 H32 FWA 65 FWA H33 H33 H 0 1 N N N 36.473 25.636 17.451 2.068 6.024 1.990 H33 FWA 66 # 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 FWA N4 C15 SING N N 1 FWA N4 C14 SING N N 2 FWA C24 C23 SING N N 3 FWA C15 C13 SING N N 4 FWA F C22 SING N N 5 FWA C14 C13 SING N N 6 FWA C23 C22 DOUB Y N 7 FWA C23 C25 SING Y N 8 FWA C22 C20 SING Y N 9 FWA C13 C16 SING N N 10 FWA C13 C12 SING N N 11 FWA C25 C18 DOUB Y N 12 FWA C16 N3 SING N N 13 FWA C20 C21 SING N N 14 FWA C20 C19 DOUB Y N 15 FWA C12 N3 SING N N 16 FWA C18 C19 SING Y N 17 FWA C18 C17 SING N N 18 FWA N3 C11 SING N N 19 FWA C17 N5 SING N N 20 FWA C11 N5 SING Y N 21 FWA C11 N2 DOUB Y N 22 FWA N5 C9 SING Y N 23 FWA N2 C10 SING Y N 24 FWA C9 C10 DOUB Y N 25 FWA C9 C8 SING Y N 26 FWA C10 C5 SING Y N 27 FWA C8 C7 DOUB Y N 28 FWA C3 C4 SING N N 29 FWA C3 N1 SING N N 30 FWA C5 N1 SING N N 31 FWA C5 C6 DOUB Y N 32 FWA C4 N SING N N 33 FWA C7 C6 SING Y N 34 FWA C7 CL SING N N 35 FWA N1 C2 SING N N 36 FWA N C SING N N 37 FWA N C1 SING N N 38 FWA C2 C1 SING N N 39 FWA C4 H1 SING N N 40 FWA C4 H2 SING N N 41 FWA C6 H3 SING N N 42 FWA C8 H4 SING N N 43 FWA C15 H5 SING N N 44 FWA C15 H6 SING N N 45 FWA C17 H7 SING N N 46 FWA C17 H8 SING N N 47 FWA C21 H9 SING N N 48 FWA C21 H10 SING N N 49 FWA C21 H11 SING N N 50 FWA C24 H12 SING N N 51 FWA C24 H13 SING N N 52 FWA C24 H14 SING N N 53 FWA C H16 SING N N 54 FWA C H17 SING N N 55 FWA C H18 SING N N 56 FWA C1 H19 SING N N 57 FWA C1 H20 SING N N 58 FWA C12 H21 SING N N 59 FWA C12 H22 SING N N 60 FWA C14 H23 SING N N 61 FWA C14 H24 SING N N 62 FWA C16 H25 SING N N 63 FWA C16 H26 SING N N 64 FWA C19 H27 SING N N 65 FWA C2 H28 SING N N 66 FWA C2 H29 SING N N 67 FWA C25 H30 SING N N 68 FWA C3 H31 SING N N 69 FWA C3 H32 SING N N 70 FWA N4 H33 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 FWA SMILES ACDLabs 12.01 "N1(CCN(CC1)C)c2cc(Cl)cc6c2nc(N3CC4(C3)CNC4)n6Cc5cc(C)c(c(C)c5)F" FWA InChI InChI 1.03 "InChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-22-11-20(27)10-21(32-6-4-31(3)5-7-32)24(22)30-25(34)33-15-26(16-33)13-29-14-26/h8-11,29H,4-7,12-16H2,1-3H3" FWA InChIKey InChI 1.03 JWZAQUXBYYOGFA-UHFFFAOYSA-N FWA SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5" FWA SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5" FWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl" FWA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl" # 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 FWA "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole" FWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-4-(4-methylpiperazin-1-yl)benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWA "Create component" 2018-04-23 RCSB FWA "Initial release" 2018-09-19 RCSB #