data_8E6 # _chem_comp.id 8E6 _chem_comp.name "6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-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 8E6 _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 5XST _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 8E6 C02 C1 C 0 1 N N N 23.179 -15.180 -19.705 -3.453 2.263 -0.022 C02 8E6 1 8E6 C04 C2 C 0 1 Y N N 22.480 -14.775 -21.009 -3.376 0.792 -0.009 C04 8E6 2 8E6 C05 C3 C 0 1 Y N N 21.124 -14.887 -21.105 -4.541 0.027 -0.002 C05 8E6 3 8E6 C06 C4 C 0 1 Y N N 20.466 -14.541 -22.329 -4.470 -1.355 0.010 C06 8E6 4 8E6 C08 C5 C 0 1 Y N N 21.201 -14.076 -23.440 -3.243 -1.997 0.016 C08 8E6 5 8E6 C09 C6 C 0 1 Y N N 22.612 -13.965 -23.348 -2.070 -1.260 0.009 C09 8E6 6 8E6 C11 C7 C 0 1 Y N N 24.779 -13.613 -23.564 -0.020 -0.424 0.001 C11 8E6 7 8E6 C12 C8 C 0 1 Y N N 26.062 -13.378 -24.115 1.446 -0.320 0.002 C12 8E6 8 8E6 C13 C9 C 0 1 Y N N 26.384 -13.120 -25.449 2.153 0.842 -0.005 C13 8E6 9 8E6 C14 C10 C 0 1 Y N N 27.767 -13.041 -25.726 3.526 0.665 -0.001 C14 8E6 10 8E6 C15 C11 C 0 1 Y N N 28.578 -13.262 -24.662 3.911 -0.630 0.008 C15 8E6 11 8E6 C17 C12 C 0 1 N N N 30.075 -13.201 -24.735 5.363 -1.072 0.011 C17 8E6 12 8E6 C18 C13 C 0 1 N N N 30.563 -12.515 -26.039 6.228 0.127 -0.392 C18 8E6 13 8E6 C20 C14 C 0 1 N N N 28.359 -12.739 -27.094 4.528 1.812 -0.006 C20 8E6 14 8E6 C22 C15 C 0 1 Y N N 23.249 -14.311 -22.134 -2.121 0.145 -0.008 C22 8E6 15 8E6 F07 F1 F 0 1 N N N 19.078 -14.677 -22.393 -5.607 -2.084 0.018 F07 8E6 16 8E6 N01 N1 N 0 1 N N N 24.633 -15.025 -19.566 -4.654 2.874 -0.028 N01 8E6 17 8E6 N10 N2 N 0 1 Y N N 23.577 -13.561 -24.206 -0.728 -1.598 0.012 N10 8E6 18 8E6 N19 N3 N 0 1 N N N 29.807 -12.905 -27.197 5.837 1.294 0.412 N19 8E6 19 8E6 N21 N4 N 0 1 Y N N 24.579 -14.097 -22.326 -0.853 0.594 -0.012 N21 8E6 20 8E6 O03 O1 O 0 1 N N N 22.548 -15.673 -18.798 -2.434 2.925 -0.023 O03 8E6 21 8E6 S16 S1 S 0 1 Y N N 27.554 -13.575 -23.306 2.564 -1.675 0.021 S16 8E6 22 8E6 H1 H1 H 0 1 N N N 20.548 -15.236 -20.260 -5.504 0.515 -0.007 H1 8E6 23 8E6 H2 H2 H 0 1 N N N 20.693 -13.806 -24.354 -3.201 -3.076 0.030 H2 8E6 24 8E6 H3 H3 H 0 1 N N N 25.631 -12.990 -26.213 1.686 1.815 -0.013 H3 8E6 25 8E6 H4 H4 H 0 1 N N N 30.475 -14.225 -24.701 5.643 -1.409 1.010 H4 8E6 26 8E6 H5 H5 H 0 1 N N N 30.450 -12.632 -23.872 5.502 -1.884 -0.703 H5 8E6 27 8E6 H6 H6 H 0 1 N N N 31.617 -12.783 -26.202 7.278 -0.104 -0.212 H6 8E6 28 8E6 H7 H7 H 0 1 N N N 30.477 -11.425 -25.915 6.079 0.345 -1.449 H7 8E6 29 8E6 H8 H8 H 0 1 N N N 28.117 -11.696 -27.346 4.603 2.228 -1.011 H8 8E6 30 8E6 H9 H9 H 0 1 N N N 27.887 -13.412 -27.825 4.201 2.587 0.687 H9 8E6 31 8E6 H10 H10 H 0 1 N N N 25.090 -15.325 -18.729 -4.706 3.843 -0.033 H10 8E6 32 8E6 H11 H11 H 0 1 N N N 25.166 -14.619 -20.308 -5.468 2.346 -0.028 H11 8E6 33 8E6 H12 H12 H 0 1 N N N 23.433 -13.273 -25.153 -0.359 -2.495 0.023 H12 8E6 34 8E6 H13 H13 H 0 1 N N N 29.994 -13.871 -27.375 6.542 2.015 0.369 H13 8E6 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 8E6 N19 C20 SING N N 1 8E6 N19 C18 SING N N 2 8E6 C20 C14 SING N N 3 8E6 C18 C17 SING N N 4 8E6 C14 C13 SING Y N 5 8E6 C14 C15 DOUB Y N 6 8E6 C13 C12 DOUB Y N 7 8E6 C17 C15 SING N N 8 8E6 C15 S16 SING Y N 9 8E6 N10 C11 SING Y N 10 8E6 N10 C09 SING Y N 11 8E6 C12 C11 SING N N 12 8E6 C12 S16 SING Y N 13 8E6 C11 N21 DOUB Y N 14 8E6 C08 C09 DOUB Y N 15 8E6 C08 C06 SING Y N 16 8E6 C09 C22 SING Y N 17 8E6 F07 C06 SING N N 18 8E6 C06 C05 DOUB Y N 19 8E6 N21 C22 SING Y N 20 8E6 C22 C04 DOUB Y N 21 8E6 C05 C04 SING Y N 22 8E6 C04 C02 SING N N 23 8E6 C02 N01 SING N N 24 8E6 C02 O03 DOUB N N 25 8E6 C05 H1 SING N N 26 8E6 C08 H2 SING N N 27 8E6 C13 H3 SING N N 28 8E6 C17 H4 SING N N 29 8E6 C17 H5 SING N N 30 8E6 C18 H6 SING N N 31 8E6 C18 H7 SING N N 32 8E6 C20 H8 SING N N 33 8E6 C20 H9 SING N N 34 8E6 N01 H10 SING N N 35 8E6 N01 H11 SING N N 36 8E6 N10 H12 SING N N 37 8E6 N19 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 8E6 InChI InChI 1.03 "InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)12-3-7-6-18-2-1-11(7)22-12/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)" 8E6 InChIKey InChI 1.03 RVBDGUXYQPDTTD-UHFFFAOYSA-N 8E6 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3" 8E6 SMILES CACTVS 3.385 "NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3" 8E6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F" 8E6 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)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 8E6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-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 8E6 "Create component" 2017-06-20 RCSB 8E6 "Initial release" 2018-04-25 RCSB #