data_F6T # _chem_comp.id F6T _chem_comp.name "(3~{S})-3-[2,6-bis(fluoranyl)phenyl]-~{N}-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-04 _chem_comp.pdbx_modified_date 2018-12-28 _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 345.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6T _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 6GOU _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 F6T FAT F1 F 0 1 N N N -96.984 12.065 -68.679 -4.947 0.655 2.286 FAT F6T 1 F6T CAS C1 C 0 1 Y N N -95.718 12.081 -68.212 -5.162 0.846 0.966 CAS F6T 2 F6T CAU C2 C 0 1 Y N N -94.703 12.330 -69.154 -6.175 1.691 0.545 CAU F6T 3 F6T CAV C3 C 0 1 Y N N -93.380 12.364 -68.749 -6.396 1.887 -0.805 CAV F6T 4 F6T CAW C4 C 0 1 Y N N -93.110 12.138 -67.391 -5.607 1.239 -1.736 CAW F6T 5 F6T CAX C5 C 0 1 Y N N -94.102 11.898 -66.443 -4.593 0.394 -1.317 CAX F6T 6 F6T FAY F2 F 0 1 N N N -93.709 11.688 -65.088 -3.821 -0.239 -2.228 FAY F6T 7 F6T CAR C6 C 0 1 Y N N -95.432 11.851 -66.846 -4.367 0.202 0.035 CAR F6T 8 F6T CAB C7 C 0 1 N N S -96.421 11.637 -65.853 -3.260 -0.712 0.492 CAB F6T 9 F6T CAA C8 C 0 1 N N N -97.171 12.959 -65.645 -3.506 -2.122 -0.050 CAA F6T 10 F6T CAC C9 C 0 1 N N N -97.457 10.521 -66.129 -1.919 -0.191 -0.031 CAC F6T 11 F6T CAD C10 C 0 1 N N N -98.178 10.153 -64.814 -0.801 -1.034 0.527 CAD F6T 12 F6T OAQ O1 O 0 1 N N N -97.527 9.932 -63.790 -1.052 -1.960 1.269 OAQ F6T 13 F6T NAE N1 N 0 1 N N N -99.522 10.093 -64.845 0.477 -0.758 0.201 NAE F6T 14 F6T CAF C11 C 0 1 N N N -100.287 9.717 -63.618 1.564 -1.577 0.743 CAF F6T 15 F6T CAG C12 C 0 1 Y N N -100.506 10.795 -62.701 2.884 -1.064 0.228 CAG F6T 16 F6T CAP C13 C 0 1 Y N N -100.431 10.586 -61.320 3.569 -0.096 0.937 CAP F6T 17 F6T CAO C14 C 0 1 Y N N -100.652 11.609 -60.471 4.784 0.376 0.463 CAO F6T 18 F6T NAM N2 N 0 1 N N N -100.614 11.630 -59.141 5.691 1.322 0.934 NAM F6T 19 F6T CAL C15 C 0 1 N N N -100.910 12.855 -58.707 6.721 1.390 0.069 CAL F6T 20 F6T OAN O2 O 0 1 N N N -100.970 13.172 -57.504 7.687 2.120 0.186 OAN F6T 21 F6T NAK N3 N 0 1 N N N -101.122 13.625 -59.787 6.519 0.526 -0.944 NAK F6T 22 F6T CAJ C16 C 0 1 Y N N -100.973 12.856 -60.879 5.309 -0.129 -0.728 CAJ F6T 23 F6T CAI C17 C 0 1 Y N N -101.073 13.123 -62.185 4.615 -1.101 -1.432 CAI F6T 24 F6T CAH C18 C 0 1 Y N N -100.833 12.112 -63.123 3.408 -1.569 -0.949 CAH F6T 25 F6T H1 H1 H 0 1 N N N -94.956 12.494 -70.191 -6.793 2.197 1.272 H1 F6T 26 F6T H2 H2 H 0 1 N N N -92.584 12.558 -69.453 -7.187 2.546 -1.133 H2 F6T 27 F6T H3 H3 H 0 1 N N N -92.081 12.151 -67.064 -5.780 1.392 -2.791 H3 F6T 28 F6T H4 H4 H 0 1 N N N -95.923 11.390 -64.904 -3.239 -0.741 1.581 H4 F6T 29 F6T H5 H5 H 0 1 N N N -97.947 12.824 -64.878 -3.527 -2.093 -1.140 H5 F6T 30 F6T H6 H6 H 0 1 N N N -96.463 13.735 -65.318 -2.705 -2.783 0.280 H6 F6T 31 F6T H7 H7 H 0 1 N N N -97.640 13.267 -66.591 -4.460 -2.493 0.322 H7 F6T 32 F6T H8 H8 H 0 1 N N N -98.194 10.878 -66.864 -1.908 -0.246 -1.119 H8 F6T 33 F6T H9 H9 H 0 1 N N N -96.943 9.633 -66.526 -1.785 0.844 0.282 H9 F6T 34 F6T H10 H10 H 0 1 N N N -100.011 10.301 -65.692 0.677 -0.018 -0.393 H10 F6T 35 F6T H11 H11 H 0 1 N N N -101.267 9.327 -63.930 1.552 -1.522 1.832 H11 F6T 36 F6T H12 H12 H 0 1 N N N -99.729 8.928 -63.093 1.430 -2.613 0.430 H12 F6T 37 F6T H13 H13 H 0 1 N N N -100.196 9.605 -60.934 3.160 0.292 1.857 H13 F6T 38 F6T H14 H14 H 0 1 N N N -100.397 10.848 -58.557 5.596 1.844 1.746 H14 F6T 39 F6T H15 H15 H 0 1 N N N -101.350 14.599 -59.780 7.116 0.384 -1.696 H15 F6T 40 F6T H16 H16 H 0 1 N N N -101.338 14.116 -62.516 5.018 -1.494 -2.353 H16 F6T 41 F6T H17 H17 H 0 1 N N N -100.897 12.335 -64.178 2.869 -2.329 -1.495 H17 F6T 42 # 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 F6T CAU CAV DOUB Y N 1 F6T CAU CAS SING Y N 2 F6T CAV CAW SING Y N 3 F6T FAT CAS SING N N 4 F6T CAS CAR DOUB Y N 5 F6T CAW CAX DOUB Y N 6 F6T CAR CAX SING Y N 7 F6T CAR CAB SING N N 8 F6T CAX FAY SING N N 9 F6T CAC CAB SING N N 10 F6T CAC CAD SING N N 11 F6T CAB CAA SING N N 12 F6T NAE CAD SING N N 13 F6T NAE CAF SING N N 14 F6T CAD OAQ DOUB N N 15 F6T CAF CAG SING N N 16 F6T CAH CAG DOUB Y N 17 F6T CAH CAI SING Y N 18 F6T CAG CAP SING Y N 19 F6T CAI CAJ DOUB Y N 20 F6T CAP CAO DOUB Y N 21 F6T CAJ CAO SING Y N 22 F6T CAJ NAK SING N N 23 F6T CAO NAM SING N N 24 F6T NAK CAL SING N N 25 F6T NAM CAL SING N N 26 F6T CAL OAN DOUB N N 27 F6T CAU H1 SING N N 28 F6T CAV H2 SING N N 29 F6T CAW H3 SING N N 30 F6T CAB H4 SING N N 31 F6T CAA H5 SING N N 32 F6T CAA H6 SING N N 33 F6T CAA H7 SING N N 34 F6T CAC H8 SING N N 35 F6T CAC H9 SING N N 36 F6T NAE H10 SING N N 37 F6T CAF H11 SING N N 38 F6T CAF H12 SING N N 39 F6T CAP H13 SING N N 40 F6T NAM H14 SING N N 41 F6T NAK H15 SING N N 42 F6T CAI H16 SING N N 43 F6T CAH H17 SING N N 44 # 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 F6T InChI InChI 1.03 "InChI=1S/C18H17F2N3O2/c1-10(17-12(19)3-2-4-13(17)20)7-16(24)21-9-11-5-6-14-15(8-11)23-18(25)22-14/h2-6,8,10H,7,9H2,1H3,(H,21,24)(H2,22,23,25)/t10-/m0/s1" F6T InChIKey InChI 1.03 VDLFVZUKOKPJRH-JTQLQIEISA-N F6T SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3c(F)cccc3F" F6T SMILES CACTVS 3.385 "C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3c(F)cccc3F" F6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3c(cccc3F)F" F6T SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3c(cccc3F)F" # 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 F6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[2,6-bis(fluoranyl)phenyl]-~{N}-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F6T "Create component" 2018-06-04 EBI F6T "Initial release" 2019-01-02 RCSB #