data_LF5 # _chem_comp.id LF5 _chem_comp.name 4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 Cl N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-10 _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 268.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LF5 _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 6SIQ _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 LF5 C10 C1 C 0 1 Y N N -19.813 -20.338 -6.524 0.239 0.268 -0.021 C10 LF5 1 LF5 C12 C2 C 0 1 Y N N -20.158 -17.804 -6.301 -2.202 0.890 0.020 C12 LF5 2 LF5 C13 C3 C 0 1 Y N N -19.449 -18.382 -5.261 -1.987 -0.427 0.005 C13 LF5 3 LF5 C14 C4 C 0 1 N N N -20.537 -16.348 -6.483 -3.534 1.522 0.052 C14 LF5 4 LF5 C01 C5 C 0 1 N N N -20.620 -24.363 -7.779 4.587 2.037 -0.773 C01 LF5 5 LF5 C02 C6 C 0 1 N N N -19.750 -23.315 -8.459 3.870 0.816 -0.193 C02 LF5 6 LF5 C03 C7 C 0 1 N N N -19.873 -23.282 -9.973 4.469 0.474 1.173 C03 LF5 7 LF5 C05 C8 C 0 1 Y N N -19.694 -21.687 -6.763 1.624 0.048 -0.048 C05 LF5 8 LF5 C06 C9 C 0 1 Y N N -19.020 -22.522 -5.868 2.120 -1.238 -0.077 C06 LF5 9 LF5 C07 C10 C 0 1 Y N N -18.448 -21.986 -4.728 1.251 -2.321 -0.081 C07 LF5 10 LF5 C08 C11 C 0 1 Y N N -18.569 -20.640 -4.489 -0.096 -2.130 -0.055 C08 LF5 11 LF5 C09 C12 C 0 1 Y N N -19.260 -19.784 -5.399 -0.639 -0.822 -0.024 C09 LF5 12 LF5 N15 N1 N 0 1 N N N -20.275 -15.455 -5.640 -4.608 0.780 0.067 N15 LF5 13 LF5 N16 N2 N 0 1 N N N -21.204 -16.025 -7.709 -3.645 2.897 0.066 N16 LF5 14 LF5 O04 O1 O 0 1 N N N -20.286 -22.134 -7.941 2.479 1.106 -0.045 O04 LF5 15 LF5 S11 S1 S 0 1 Y N N -20.575 -19.053 -7.424 -0.682 1.767 0.012 S11 LF5 16 LF5 CL CL1 CL 0 0 N N N -17.830 -20.010 -3.020 -1.160 -3.502 -0.061 CL LF5 17 LF5 H131 H1 H 0 0 N N N -19.073 -17.818 -4.420 -2.796 -1.143 0.014 H131 LF5 18 LF5 H013 H2 H 0 0 N N N -20.468 -24.316 -6.691 4.462 2.885 -0.100 H013 LF5 19 LF5 H012 H3 H 0 0 N N N -21.677 -24.168 -8.010 5.648 1.816 -0.887 H012 LF5 20 LF5 H011 H4 H 0 0 N N N -20.343 -25.363 -8.145 4.160 2.280 -1.747 H011 LF5 21 LF5 H021 H5 H 0 0 N N N -18.698 -23.451 -8.168 3.995 -0.032 -0.867 H021 LF5 22 LF5 H031 H6 H 0 0 N N N -19.454 -24.207 -10.396 5.530 0.253 1.059 H031 LF5 23 LF5 H033 H7 H 0 0 N N N -20.934 -23.198 -10.253 4.344 1.322 1.846 H033 LF5 24 LF5 H032 H8 H 0 0 N N N -19.320 -22.416 -10.367 3.958 -0.396 1.586 H032 LF5 25 LF5 H061 H9 H 0 0 N N N -18.946 -23.581 -6.065 3.187 -1.404 -0.098 H061 LF5 26 LF5 H071 H10 H 0 0 N N N -17.913 -22.619 -4.035 1.648 -3.325 -0.105 H071 LF5 27 LF5 H1 H11 H 0 1 N N N -19.792 -15.821 -4.845 -4.530 -0.186 0.057 H1 LF5 28 LF5 H162 H13 H 0 0 N N N -21.466 -15.079 -7.901 -2.847 3.448 0.055 H162 LF5 29 LF5 H161 H14 H 0 0 N N N -21.407 -16.745 -8.372 -4.521 3.313 0.087 H161 LF5 30 # # 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 LF5 C03 C02 SING N N 1 LF5 C02 O04 SING N N 2 LF5 C02 C01 SING N N 3 LF5 O04 C05 SING N N 4 LF5 N16 C14 SING N N 5 LF5 S11 C10 SING Y N 6 LF5 S11 C12 SING Y N 7 LF5 C05 C10 DOUB Y N 8 LF5 C05 C06 SING Y N 9 LF5 C10 C09 SING Y N 10 LF5 C14 C12 SING N N 11 LF5 C14 N15 DOUB N N 12 LF5 C12 C13 DOUB Y N 13 LF5 C06 C07 DOUB Y N 14 LF5 C09 C13 SING Y N 15 LF5 C09 C08 DOUB Y N 16 LF5 C07 C08 SING Y N 17 LF5 C08 CL SING N N 18 LF5 C13 H131 SING N N 19 LF5 C01 H013 SING N N 20 LF5 C01 H012 SING N N 21 LF5 C01 H011 SING N N 22 LF5 C02 H021 SING N N 23 LF5 C03 H031 SING N N 24 LF5 C03 H033 SING N N 25 LF5 C03 H032 SING N N 26 LF5 C06 H061 SING N N 27 LF5 C07 H071 SING N N 28 LF5 N15 H1 SING N N 29 LF5 N16 H162 SING N N 30 LF5 N16 H161 SING N N 31 # # 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 LF5 InChI InChI 1.03 "InChI=1S/C12H13ClN2OS/c1-6(2)16-9-4-3-8(13)7-5-10(12(14)15)17-11(7)9/h3-6H,1-2H3,(H3,14,15)" LF5 InChIKey InChI 1.03 RFZOPKHHJPMIJW-UHFFFAOYSA-N LF5 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N" LF5 SMILES CACTVS 3.385 "CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N" LF5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1cc2c(ccc(c2s1)OC(C)C)Cl)\N" LF5 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)Cl" # _pdbx_chem_comp_identifier.comp_id LF5 _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-chloranyl-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 LF5 "Create component" 2019-08-10 EBI LF5 "Initial release" 2020-06-17 RCSB ##