data_LJW # _chem_comp.id LJW _chem_comp.name "4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-20 _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 263.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJW _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 6SLV _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 LJW C10 C1 C 0 1 N N N 20.234 24.426 -8.156 4.311 -2.404 0.779 C10 LJW 1 LJW C13 C2 C 0 1 Y N N 20.195 17.691 -6.461 -2.343 -0.660 -0.019 C13 LJW 2 LJW C17 C3 C 0 1 Y N N 19.521 18.235 -5.295 -2.013 0.634 -0.001 C17 LJW 3 LJW C01 C4 C 0 1 N N N 17.874 20.653 -1.894 -0.064 4.647 0.081 C01 LJW 4 LJW C03 C5 C 0 1 Y N N 18.672 20.415 -4.319 0.019 2.170 0.050 C03 LJW 5 LJW C04 C6 C 0 1 Y N N 18.551 21.801 -4.511 1.393 2.238 0.075 C04 LJW 6 LJW C05 C7 C 0 1 Y N N 19.072 22.410 -5.716 2.156 1.078 0.074 C05 LJW 7 LJW C06 C8 C 0 1 Y N N 19.687 21.606 -6.693 1.542 -0.155 0.047 C06 LJW 8 LJW C08 C9 C 0 1 N N N 19.491 23.084 -8.563 3.710 -1.125 0.194 C08 LJW 9 LJW C09 C10 C 0 1 N N N 19.519 22.715 -10.083 4.337 -0.844 -1.172 C09 LJW 10 LJW C11 C11 C 0 1 Y N N 19.815 20.204 -6.499 0.144 -0.252 0.021 C11 LJW 11 LJW C14 C12 C 0 1 N N N 20.548 16.228 -6.674 -3.724 -1.173 -0.045 C14 LJW 12 LJW C18 C13 C 0 1 Y N N 19.322 19.603 -5.342 -0.637 0.909 0.022 C18 LJW 13 LJW N02 N1 N 0 1 N N N 18.153 19.800 -3.095 -0.736 3.345 0.051 N02 LJW 14 LJW N15 N2 N 0 1 N N N 20.179 15.415 -5.801 -3.954 -2.533 -0.062 N15 LJW 15 LJW N16 N3 N 0 1 N N N 21.272 15.878 -7.824 -4.729 -0.340 -0.051 N16 LJW 16 LJW O07 O1 O 0 1 N N N 20.224 22.078 -7.894 2.298 -1.287 0.046 O07 LJW 17 LJW S12 S1 S 0 1 Y N N 20.544 18.952 -7.540 -0.905 -1.665 -0.016 S12 LJW 18 LJW H103 H1 H 0 0 N N N 20.147 24.579 -7.070 4.110 -3.240 0.109 H103 LJW 19 LJW H102 H2 H 0 0 N N N 21.296 24.355 -8.432 5.388 -2.280 0.893 H102 LJW 20 LJW H101 H3 H 0 0 N N N 19.774 25.274 -8.684 3.864 -2.604 1.753 H101 LJW 21 LJW H171 H4 H 0 0 N N N 19.203 17.624 -4.463 -2.757 1.417 -0.004 H171 LJW 22 LJW H011 H5 H 0 0 N N N 17.493 20.023 -1.077 0.543 4.722 0.983 H011 LJW 23 LJW H012 H6 H 0 0 N N N 18.802 21.148 -1.573 0.576 4.745 -0.797 H012 LJW 24 LJW H013 H7 H 0 0 N N N 17.122 21.414 -2.151 -0.810 5.441 0.078 H013 LJW 25 LJW H041 H8 H 0 0 N N N 18.070 22.411 -3.761 1.882 3.201 0.097 H041 LJW 26 LJW H051 H9 H 0 0 N N N 18.989 23.477 -5.865 3.234 1.143 0.093 H051 LJW 27 LJW H081 H10 H 0 0 N N N 18.449 23.127 -8.215 3.911 -0.289 0.865 H081 LJW 28 LJW H092 H11 H 0 0 N N N 18.976 21.772 -10.242 4.136 -1.680 -1.843 H092 LJW 29 LJW H091 H12 H 0 0 N N N 19.039 23.517 -10.664 3.908 0.067 -1.589 H091 LJW 30 LJW H093 H13 H 0 0 N N N 20.562 22.597 -10.412 5.414 -0.720 -1.059 H093 LJW 31 LJW H021 H14 H 0 0 N N N 17.293 19.352 -3.338 -1.704 3.300 0.033 H021 LJW 32 LJW H151 H15 H 0 0 N N N 19.672 15.736 -5.001 -3.207 -3.152 -0.058 H151 LJW 33 LJW H1 H16 H 0 1 N N N 20.390 14.443 -5.902 -4.863 -2.871 -0.079 H1 LJW 34 LJW H161 H17 H 0 0 N N N 21.460 14.897 -7.864 -5.638 -0.678 -0.068 H161 LJW 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 LJW C09 C08 SING N N 1 LJW C08 C10 SING N N 2 LJW C08 O07 SING N N 3 LJW O07 C06 SING N N 4 LJW N16 C14 DOUB N N 5 LJW S12 C11 SING Y N 6 LJW S12 C13 SING Y N 7 LJW C06 C11 DOUB Y N 8 LJW C06 C05 SING Y N 9 LJW C14 C13 SING N N 10 LJW C14 N15 SING N N 11 LJW C11 C18 SING Y N 12 LJW C13 C17 DOUB Y N 13 LJW C05 C04 DOUB Y N 14 LJW C18 C17 SING Y N 15 LJW C18 C03 DOUB Y N 16 LJW C04 C03 SING Y N 17 LJW C03 N02 SING N N 18 LJW N02 C01 SING N N 19 LJW C10 H103 SING N N 20 LJW C10 H102 SING N N 21 LJW C10 H101 SING N N 22 LJW C17 H171 SING N N 23 LJW C01 H011 SING N N 24 LJW C01 H012 SING N N 25 LJW C01 H013 SING N N 26 LJW C04 H041 SING N N 27 LJW C05 H051 SING N N 28 LJW C08 H081 SING N N 29 LJW C09 H092 SING N N 30 LJW C09 H091 SING N N 31 LJW C09 H093 SING N N 32 LJW N02 H021 SING N N 33 LJW N15 H151 SING N N 34 LJW N15 H1 SING N N 35 LJW N16 H161 SING N N 36 # # 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 LJW InChI InChI 1.03 "InChI=1S/C13H17N3OS/c1-7(2)17-10-5-4-9(16-3)8-6-11(13(14)15)18-12(8)10/h4-7,16H,1-3H3,(H3,14,15)" LJW InChIKey InChI 1.03 JUDKCNJFPGEXCT-UHFFFAOYSA-N LJW SMILES_CANONICAL CACTVS 3.385 "CNc1ccc(OC(C)C)c2sc(cc12)C(N)=N" LJW SMILES CACTVS 3.385 "CNc1ccc(OC(C)C)c2sc(cc12)C(N)=N" LJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)NC)/N" LJW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)NC" # _pdbx_chem_comp_identifier.comp_id LJW _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 "4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJW "Create component" 2019-08-20 EBI LJW "Initial release" 2020-06-17 RCSB ##