data_KTW # _chem_comp.id KTW _chem_comp.name 4-chloranyl-1-benzothiophene-2-carboximidamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-26 _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 210.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTW _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 6S40 _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 KTW CL CL1 CL 0 0 N N N -20.211 -21.492 -8.639 -2.392 -2.131 -0.001 CL KTW 1 KTW C7 C1 C 0 1 Y N N -19.771 -21.207 -6.979 -2.027 -0.434 -0.002 C7 KTW 2 KTW C8 C2 C 0 1 Y N N -19.341 -22.286 -6.221 -3.040 0.475 0.003 C8 KTW 3 KTW C C3 C 0 1 Y N N -18.815 -22.065 -4.956 -2.770 1.837 0.003 C KTW 4 KTW C3 C4 C 0 1 Y N N -19.754 -19.896 -6.490 -0.678 -0.005 -0.001 C3 KTW 5 KTW C4 C5 C 0 1 Y N N -20.193 -18.654 -7.047 0.494 -0.781 -0.000 C4 KTW 6 KTW C5 C6 C 0 1 Y N N -19.988 -17.577 -6.257 1.639 -0.095 0.000 C5 KTW 7 KTW C6 C7 C 0 1 N N N -20.308 -16.207 -6.619 2.981 -0.705 0.001 C6 KTW 8 KTW N1 N1 N 0 1 N N N -19.910 -15.261 -5.757 4.104 0.097 0.001 N1 KTW 9 KTW N N2 N 0 1 N N N -20.888 -15.868 -7.701 3.107 -2.004 0.001 N KTW 10 KTW S S1 S 0 1 Y N N -19.237 -18.016 -4.735 1.329 1.632 -0.001 S KTW 11 KTW C2 C8 C 0 1 Y N N -19.209 -19.715 -5.207 -0.412 1.370 -0.001 C2 KTW 12 KTW C1 C9 C 0 1 Y N N -18.730 -20.780 -4.445 -1.469 2.284 -0.002 C1 KTW 13 KTW H1 H1 H 0 1 N N N -19.415 -23.290 -6.612 -4.065 0.134 0.006 H1 KTW 14 KTW H2 H2 H 0 1 N N N -18.469 -22.901 -4.366 -3.583 2.548 0.006 H2 KTW 15 KTW H3 H3 H 0 1 N N N -20.652 -18.583 -8.022 0.470 -1.860 0.001 H3 KTW 16 KTW H4 H4 H 0 1 N N N -19.423 -15.518 -4.922 4.010 1.062 0.001 H4 KTW 17 KTW H5 H5 H 0 1 N N N -20.100 -14.298 -5.949 4.987 -0.304 0.001 H5 KTW 18 KTW H6 H6 H 0 1 N N N -20.982 -14.876 -7.781 3.990 -2.406 0.001 H6 KTW 19 KTW H7 H7 H 0 1 N N N -18.299 -20.606 -3.470 -1.264 3.344 -0.003 H7 KTW 20 # # 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 KTW CL C7 SING N N 1 KTW N C6 DOUB N N 2 KTW C4 C3 SING Y N 3 KTW C4 C5 DOUB Y N 4 KTW C7 C3 DOUB Y N 5 KTW C7 C8 SING Y N 6 KTW C6 C5 SING N N 7 KTW C6 N1 SING N N 8 KTW C3 C2 SING Y N 9 KTW C5 S SING Y N 10 KTW C8 C DOUB Y N 11 KTW C2 S SING Y N 12 KTW C2 C1 DOUB Y N 13 KTW C C1 SING Y N 14 KTW C8 H1 SING N N 15 KTW C H2 SING N N 16 KTW C4 H3 SING N N 17 KTW N1 H4 SING N N 18 KTW N1 H5 SING N N 19 KTW N H6 SING N N 20 KTW C1 H7 SING N N 21 # # 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 KTW InChI InChI 1.03 "InChI=1S/C9H7ClN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)" KTW InChIKey InChI 1.03 AUJLCQAASPMATD-UHFFFAOYSA-N KTW SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc2cccc(Cl)c2c1" KTW SMILES CACTVS 3.385 "NC(=N)c1sc2cccc(Cl)c2c1" KTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2c(s1)cccc2Cl)/N" KTW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(s2)C(=N)N)c(c1)Cl" # _pdbx_chem_comp_identifier.comp_id KTW _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-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 KTW "Create component" 2019-06-26 PDBE KTW "Initial release" 2020-06-17 RCSB ##