data_8EC # _chem_comp.id 8EC _chem_comp.name "6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 F N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-20 _chem_comp.pdbx_modified_date 2018-04-20 _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 316.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8EC _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 5XSR _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 8EC C02 C1 C 0 1 N N N 23.425 -15.244 -19.628 3.467 -2.256 -0.021 C02 8EC 1 8EC C04 C2 C 0 1 Y N N 22.644 -14.843 -20.909 3.383 -0.786 -0.007 C04 8EC 2 8EC C05 C3 C 0 1 Y N N 21.279 -14.967 -20.931 4.544 -0.015 0.001 C05 8EC 3 8EC C06 C4 C 0 1 Y N N 20.591 -14.659 -22.095 4.466 1.366 0.013 C06 8EC 4 8EC C08 C5 C 0 1 Y N N 21.283 -14.202 -23.262 3.236 2.003 0.017 C08 8EC 5 8EC C09 C6 C 0 1 Y N N 22.686 -14.110 -23.234 2.067 1.260 0.009 C09 8EC 6 8EC C11 C7 C 0 1 Y N N 24.817 -13.776 -23.564 0.021 0.414 -0.002 C11 8EC 7 8EC C12 C8 C 0 1 Y N N 26.141 -13.440 -24.300 -1.444 0.303 -0.003 C12 8EC 8 8EC C13 C9 C 0 1 Y N N 27.273 -13.442 -23.760 -2.146 -0.862 -0.017 C13 8EC 9 8EC C14 C10 C 0 1 Y N N 28.364 -13.126 -24.678 -3.519 -0.692 -0.014 C14 8EC 10 8EC C15 C11 C 0 1 N N N 29.825 -12.967 -24.629 -4.518 -1.842 -0.026 C15 8EC 11 8EC C16 C12 C 0 1 N N N 30.536 -12.325 -26.005 -5.884 -1.293 0.396 C16 8EC 12 8EC C18 C13 C 0 1 N N N 28.447 -12.560 -27.168 -5.364 1.039 0.005 C18 8EC 13 8EC C19 C14 C 0 1 Y N N 27.838 -12.886 -26.009 -3.912 0.601 -0.000 C19 8EC 14 8EC C22 C15 C 0 1 Y N N 23.340 -14.441 -22.039 2.124 -0.145 -0.009 C22 8EC 15 8EC F07 F1 F 0 1 N N N 19.220 -14.814 -22.010 5.600 2.101 0.022 F07 8EC 16 8EC N01 N1 N 0 1 N N N 24.841 -15.084 -19.632 4.671 -2.862 -0.019 N01 8EC 17 8EC N10 N2 N 0 1 Y N N 23.652 -13.761 -23.983 0.723 1.591 0.009 N10 8EC 18 8EC N17 N3 N 0 1 N N N 29.837 -12.721 -27.324 -6.199 -0.101 -0.403 N17 8EC 19 8EC N21 N4 N 0 1 Y N N 24.746 -14.212 -22.288 0.859 -0.600 -0.014 N21 8EC 20 8EC O03 O1 O 0 1 N N N 22.838 -15.720 -18.689 2.451 -2.924 -0.028 O03 8EC 21 8EC S20 S1 S 0 1 Y N N 25.938 -13.112 -25.894 -2.569 1.652 0.020 S20 8EC 22 8EC H1 H1 H 0 1 N N N 20.746 -15.300 -20.053 5.510 -0.499 -0.002 H1 8EC 23 8EC H2 H2 H 0 1 N N N 20.735 -13.931 -24.152 3.189 3.082 0.030 H2 8EC 24 8EC H3 H3 H 0 1 N N N 27.427 -13.657 -22.713 -1.674 -1.834 -0.029 H3 8EC 25 8EC H4 H4 H 0 1 N N N 30.267 -13.959 -24.452 -4.585 -2.261 -1.030 H4 8EC 26 8EC H5 H5 H 0 1 N N N 30.064 -12.304 -23.785 -4.199 -2.614 0.674 H5 8EC 27 8EC H6 H6 H 0 1 N N N 31.578 -12.674 -26.049 -6.648 -2.053 0.231 H6 8EC 28 8EC H7 H7 H 0 1 N N N 30.519 -11.228 -25.922 -5.859 -1.027 1.452 H7 8EC 29 8EC H8 H8 H 0 1 N N N 28.233 -11.496 -27.346 -5.648 1.354 1.009 H8 8EC 30 8EC H9 H9 H 0 1 N N N 27.971 -13.166 -27.953 -5.499 1.868 -0.690 H9 8EC 31 8EC H10 H10 H 0 1 N N N 25.379 -15.370 -18.839 4.727 -3.830 -0.024 H10 8EC 32 8EC H11 H11 H 0 1 N N N 25.297 -14.685 -20.428 5.482 -2.329 -0.014 H11 8EC 33 8EC H12 H12 H 0 1 N N N 23.469 -13.471 -24.922 0.349 2.486 0.020 H12 8EC 34 8EC H13 H13 H 0 1 N N N 30.043 -13.676 -27.540 -7.180 0.128 -0.340 H13 8EC 35 # 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 8EC N17 C18 SING N N 1 8EC N17 C16 SING N N 2 8EC C18 C19 SING N N 3 8EC C19 S20 SING Y N 4 8EC C19 C14 DOUB Y N 5 8EC C16 C15 SING N N 6 8EC S20 C12 SING Y N 7 8EC C14 C15 SING N N 8 8EC C14 C13 SING Y N 9 8EC C12 C13 DOUB Y N 10 8EC C12 C11 SING N N 11 8EC N10 C11 SING Y N 12 8EC N10 C09 SING Y N 13 8EC C11 N21 DOUB Y N 14 8EC C08 C09 DOUB Y N 15 8EC C08 C06 SING Y N 16 8EC C09 C22 SING Y N 17 8EC N21 C22 SING Y N 18 8EC C06 F07 SING N N 19 8EC C06 C05 DOUB Y N 20 8EC C22 C04 DOUB Y N 21 8EC C05 C04 SING Y N 22 8EC C04 C02 SING N N 23 8EC N01 C02 SING N N 24 8EC C02 O03 DOUB N N 25 8EC C05 H1 SING N N 26 8EC C08 H2 SING N N 27 8EC C13 H3 SING N N 28 8EC C15 H4 SING N N 29 8EC C15 H5 SING N N 30 8EC C16 H6 SING N N 31 8EC C16 H7 SING N N 32 8EC C18 H8 SING N N 33 8EC C18 H9 SING N N 34 8EC N01 H10 SING N N 35 8EC N01 H11 SING N N 36 8EC N10 H12 SING N N 37 8EC N17 H13 SING N N 38 # 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 8EC InChI InChI 1.03 "InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)" 8EC InChIKey InChI 1.03 DAIMOGAYMHVUBZ-UHFFFAOYSA-N 8EC SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3" 8EC SMILES CACTVS 3.385 "NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3" 8EC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNCC4)F" 8EC SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNCC4)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 8EC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-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 8EC "Create component" 2017-06-20 RCSB 8EC "Initial release" 2018-04-25 RCSB #