data_8E3 # _chem_comp.id 8E3 _chem_comp.name "6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[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 O2" _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 300.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8E3 _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 5XSU _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 8E3 C02 C1 C 0 1 N N N -31.343 18.858 -25.461 3.353 -2.178 -0.025 C02 8E3 1 8E3 C04 C2 C 0 1 Y N N -32.403 19.216 -24.400 3.218 -0.712 -0.008 C04 8E3 2 8E3 C05 C3 C 0 1 Y N N -32.407 18.589 -23.159 4.352 0.098 0.002 C05 8E3 3 8E3 C06 C4 C 0 1 Y N N -33.363 18.920 -22.187 4.226 1.476 0.018 C06 8E3 4 8E3 C08 C5 C 0 1 Y N N -34.331 19.882 -22.475 2.975 2.070 0.023 C08 8E3 5 8E3 C09 C6 C 0 1 Y N N -34.331 20.529 -23.742 1.832 1.287 0.014 C09 8E3 6 8E3 C11 C7 C 0 1 Y N N -34.686 21.746 -25.502 -0.184 0.371 0.002 C11 8E3 7 8E3 C12 C8 C 0 1 Y N N -35.267 22.675 -26.365 -1.644 0.208 0.000 C12 8E3 8 8E3 C13 C9 C 0 1 Y N N -34.922 22.884 -27.679 -2.319 -0.980 -0.008 C13 8E3 9 8E3 C14 C10 C 0 1 Y N N -35.774 23.914 -28.174 -3.679 -0.664 0.000 C14 8E3 10 8E3 C15 C11 C 0 1 Y N N -36.591 24.279 -27.158 -3.782 0.688 0.010 C15 8E3 11 8E3 C17 C12 C 0 1 N N N -37.646 25.365 -27.340 -5.106 1.413 0.015 C17 8E3 12 8E3 C19 C13 C 0 1 N N N -36.797 25.823 -29.582 -6.101 -0.771 0.407 C19 8E3 13 8E3 C20 C14 C 0 1 N N N -35.852 24.575 -29.568 -4.868 -1.591 0.001 C20 8E3 14 8E3 C22 C15 C 0 1 Y N N -33.383 20.204 -24.690 1.938 -0.115 -0.008 C22 8E3 15 8E3 F07 F1 F 0 1 N N N -33.371 18.304 -20.965 5.333 2.249 0.028 F07 8E3 16 8E3 N01 N1 N 0 1 N N N -31.284 19.585 -26.722 4.578 -2.742 -0.025 N01 8E3 17 8E3 N10 N2 N 0 1 Y N N -35.133 21.497 -24.276 0.478 1.571 0.016 N10 8E3 18 8E3 N18 N3 N 0 1 N N N -37.986 25.657 -28.723 -6.156 0.463 -0.389 N18 8E3 19 8E3 N21 N4 N 0 1 Y N N -33.618 20.984 -25.780 0.689 -0.614 -0.021 N21 8E3 20 8E3 O03 O1 O 0 1 N N N -30.560 17.995 -25.261 2.361 -2.881 -0.034 O03 8E3 21 8E3 O16 O2 O 0 1 Y N N -36.267 23.507 -26.050 -2.553 1.208 0.012 O16 8E3 22 8E3 H1 H1 H 0 1 N N N -31.664 17.837 -22.940 5.334 -0.351 -0.002 H1 8E3 23 8E3 H2 H2 H 0 1 N N N -35.079 20.135 -21.738 2.890 3.147 0.035 H2 8E3 24 8E3 H3 H3 H 0 1 N N N -34.152 22.366 -28.231 -1.885 -1.970 -0.019 H3 8E3 25 8E3 H4 H4 H 0 1 N N N -37.269 26.289 -26.877 -5.316 1.788 1.017 H4 8E3 26 8E3 H5 H5 H 0 1 N N N -38.562 25.043 -26.823 -5.072 2.245 -0.688 H5 8E3 27 8E3 H6 H6 H 0 1 N N N -36.229 26.696 -29.229 -7.002 -1.359 0.228 H6 8E3 28 8E3 H7 H7 H 0 1 N N N -37.133 25.997 -30.615 -6.037 -0.518 1.465 H7 8E3 29 8E3 H8 H8 H 0 1 N N N -36.231 23.836 -30.289 -5.012 -2.007 -0.996 H8 8E3 30 8E3 H9 H9 H 0 1 N N N -34.842 24.893 -29.866 -4.707 -2.396 0.718 H9 8E3 31 8E3 H10 H10 H 0 1 N N N -30.589 19.351 -27.402 4.667 -3.708 -0.032 H10 8E3 32 8E3 H11 H11 H 0 1 N N N -31.939 20.318 -26.908 5.370 -2.182 -0.018 H11 8E3 33 8E3 H12 H12 H 0 1 N N N -35.911 21.936 -23.828 0.073 2.453 0.034 H12 8E3 34 8E3 H13 H13 H 0 1 N N N -38.520 26.502 -28.749 -6.098 0.259 -1.376 H13 8E3 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 8E3 C19 C20 SING N N 1 8E3 C19 N18 SING N N 2 8E3 C20 C14 SING N N 3 8E3 N18 C17 SING N N 4 8E3 C14 C13 SING Y N 5 8E3 C14 C15 DOUB Y N 6 8E3 C13 C12 DOUB Y N 7 8E3 C17 C15 SING N N 8 8E3 C15 O16 SING Y N 9 8E3 N01 C02 SING N N 10 8E3 C12 O16 SING Y N 11 8E3 C12 C11 SING N N 12 8E3 N21 C11 DOUB Y N 13 8E3 N21 C22 SING Y N 14 8E3 C11 N10 SING Y N 15 8E3 C02 O03 DOUB N N 16 8E3 C02 C04 SING N N 17 8E3 C22 C04 DOUB Y N 18 8E3 C22 C09 SING Y N 19 8E3 C04 C05 SING Y N 20 8E3 N10 C09 SING Y N 21 8E3 C09 C08 DOUB Y N 22 8E3 C05 C06 DOUB Y N 23 8E3 C08 C06 SING Y N 24 8E3 C06 F07 SING N N 25 8E3 C05 H1 SING N N 26 8E3 C08 H2 SING N N 27 8E3 C13 H3 SING N N 28 8E3 C17 H4 SING N N 29 8E3 C17 H5 SING N N 30 8E3 C19 H6 SING N N 31 8E3 C19 H7 SING N N 32 8E3 C20 H8 SING N N 33 8E3 C20 H9 SING N N 34 8E3 N01 H10 SING N N 35 8E3 N01 H11 SING N N 36 8E3 N10 H12 SING N N 37 8E3 N18 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 8E3 InChI InChI 1.03 "InChI=1S/C15H13FN4O2/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)" 8E3 InChIKey InChI 1.03 BLVQSAHMDXWBNC-UHFFFAOYSA-N 8E3 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3" 8E3 SMILES CACTVS 3.385 "NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3" 8E3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNCC4)F" 8E3 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)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 8E3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[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 8E3 "Create component" 2017-06-20 RCSB 8E3 "Initial release" 2018-04-25 RCSB #