data_K7Q # _chem_comp.id K7Q _chem_comp.name "~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-01 _chem_comp.pdbx_modified_date 2020-06-12 _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 292.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7Q _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 6RL6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K7Q C10 C1 C 0 1 N N N 20.061 21.073 -9.847 1.998 -0.382 0.006 C10 K7Q 1 K7Q N12 N1 N 0 1 N N N 20.111 22.207 -10.800 3.254 0.106 0.009 N12 K7Q 2 K7Q C13 C2 C 0 1 N N N 19.912 23.641 -10.570 4.397 -0.811 0.013 C13 K7Q 3 K7Q C17 C3 C 0 1 Y N N 20.232 17.613 -6.879 -2.225 -1.508 -0.003 C17 K7Q 4 K7Q C02 C4 C 0 1 Y N N 19.633 20.001 -6.148 -1.549 0.919 -0.002 C02 K7Q 5 K7Q C03 C5 C 0 1 Y N N 19.889 19.909 -7.501 -0.482 0.019 0.000 C03 K7Q 6 K7Q C04 C6 C 0 1 Y N N 19.802 21.096 -8.320 0.851 0.539 0.003 C04 K7Q 7 K7Q C05 C7 C 0 1 Y N N 19.463 22.285 -7.707 1.064 1.910 0.003 C05 K7Q 8 K7Q C06 C8 C 0 1 Y N N 19.210 22.357 -6.347 -0.007 2.784 0.001 C06 K7Q 9 K7Q C07 C9 C 0 1 Y N N 19.293 21.220 -5.566 -1.302 2.301 -0.002 C07 K7Q 10 K7Q C09 C10 C 0 1 N N N 17.882 22.014 -3.850 -2.027 4.564 -0.004 C09 K7Q 11 K7Q C14 C11 C 0 1 N N N 21.203 24.466 -10.590 5.698 -0.005 0.016 C14 K7Q 12 K7Q C16 C12 C 0 1 Y N N 20.218 18.571 -7.893 -0.901 -1.318 -0.000 C16 K7Q 13 K7Q C18 C13 C 0 1 N N N 20.523 16.107 -6.933 -2.884 -2.828 0.002 C18 K7Q 14 K7Q N15 N2 N 0 1 N N N 21.224 25.420 -9.491 6.843 -0.925 0.019 N15 K7Q 15 K7Q N19 N3 N 0 1 N N N 21.103 15.581 -7.909 -4.260 -2.911 0.004 N19 K7Q 16 K7Q N20 N4 N 0 1 N N N 20.093 15.260 -5.824 -2.164 -3.916 0.004 N20 K7Q 17 K7Q O08 O1 O 0 1 N N N 19.038 21.298 -4.191 -2.344 3.171 -0.004 O08 K7Q 18 K7Q O11 O2 O 0 1 N N N 20.239 20.011 -10.346 1.813 -1.584 0.001 O11 K7Q 19 K7Q S01 S1 S 0 1 Y N N 19.813 18.428 -5.418 -3.069 0.030 -0.005 S01 K7Q 20 K7Q H121 H1 H 0 0 N N N 20.312 21.955 -11.747 3.402 1.065 0.010 H121 K7Q 21 K7Q H132 H2 H 0 0 N N N 19.244 24.027 -11.354 4.356 -1.439 0.902 H132 K7Q 22 K7Q H131 H3 H 0 0 N N N 19.436 23.770 -9.587 4.361 -1.439 -0.877 H131 K7Q 23 K7Q H051 H4 H 0 0 N N N 19.393 23.183 -8.303 2.072 2.296 0.006 H051 K7Q 24 K7Q H061 H5 H 0 0 N N N 18.948 23.303 -5.897 0.170 3.849 0.002 H061 K7Q 25 K7Q H091 H6 H 0 0 N N N 17.764 22.022 -2.756 -2.948 5.147 -0.006 H091 K7Q 26 K7Q H093 H7 H 0 0 N N N 17.969 23.047 -4.217 -1.447 4.804 0.887 H093 K7Q 27 K7Q H092 H8 H 0 0 N N N 17.005 21.535 -4.310 -1.443 4.804 -0.892 H092 K7Q 28 K7Q H141 H9 H 0 0 N N N 22.065 23.789 -10.496 5.738 0.623 -0.874 H141 K7Q 29 K7Q H142 H10 H 0 0 N N N 21.267 25.012 -11.543 5.734 0.623 0.906 H142 K7Q 30 K7Q H161 H11 H 0 0 N N N 20.443 18.318 -8.918 -0.201 -2.141 0.002 H161 K7Q 31 K7Q H151 H12 H 0 0 N N N 22.073 25.947 -9.523 6.798 -1.561 -0.762 H151 K7Q 32 K7Q H152 H13 H 0 0 N N N 20.444 26.040 -9.573 7.715 -0.416 0.021 H152 K7Q 33 K7Q H191 H15 H 0 0 N N N 21.266 14.594 -7.922 -4.795 -2.102 0.003 H191 K7Q 34 K7Q H2 H16 H 0 1 N N N 21.404 16.147 -8.676 -4.694 -3.779 0.007 H2 K7Q 35 K7Q H202 H17 H 0 0 N N N 19.629 15.785 -5.110 -1.196 -3.858 0.002 H202 K7Q 36 # # 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 K7Q N12 C13 SING N N 1 K7Q N12 C10 SING N N 2 K7Q C14 C13 SING N N 3 K7Q C14 N15 SING N N 4 K7Q O11 C10 DOUB N N 5 K7Q C10 C04 SING N N 6 K7Q C04 C05 DOUB Y N 7 K7Q C04 C03 SING Y N 8 K7Q N19 C18 SING N N 9 K7Q C16 C03 SING Y N 10 K7Q C16 C17 DOUB Y N 11 K7Q C05 C06 SING Y N 12 K7Q C03 C02 DOUB Y N 13 K7Q C18 C17 SING N N 14 K7Q C18 N20 DOUB N N 15 K7Q C17 S01 SING Y N 16 K7Q C06 C07 DOUB Y N 17 K7Q C02 C07 SING Y N 18 K7Q C02 S01 SING Y N 19 K7Q C07 O08 SING N N 20 K7Q O08 C09 SING N N 21 K7Q N12 H121 SING N N 22 K7Q C13 H132 SING N N 23 K7Q C13 H131 SING N N 24 K7Q C05 H051 SING N N 25 K7Q C06 H061 SING N N 26 K7Q C09 H091 SING N N 27 K7Q C09 H093 SING N N 28 K7Q C09 H092 SING N N 29 K7Q C14 H141 SING N N 30 K7Q C14 H142 SING N N 31 K7Q C16 H161 SING N N 32 K7Q N15 H151 SING N N 33 K7Q N15 H152 SING N N 34 K7Q N19 H191 SING N N 35 K7Q N19 H2 SING N N 36 K7Q N20 H202 SING N N 37 # # 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 K7Q InChI InChI 1.03 "InChI=1S/C13H16N4O2S/c1-19-9-3-2-7(13(18)17-5-4-14)8-6-10(12(15)16)20-11(8)9/h2-3,6H,4-5,14H2,1H3,(H3,15,16)(H,17,18)" K7Q InChIKey InChI 1.03 WRRHKUDSYQSTFX-UHFFFAOYSA-N K7Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N" K7Q SMILES CACTVS 3.385 "COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N" K7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N" K7Q SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN" # _pdbx_chem_comp_identifier.comp_id K7Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-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 K7Q "Create component" 2019-05-01 PDBE K7Q "Initial release" 2020-06-17 RCSB ##