data_KLZ # _chem_comp.id KLZ _chem_comp.name "4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Cl N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-06 _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 256.775 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLZ _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 6RWS _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 KLZ C1 C1 C 0 1 Y N N -19.326 -22.741 -6.858 2.299 0.327 0.532 C1 KLZ 1 KLZ C2 C2 C 0 1 Y N N -18.663 -22.387 -5.688 2.012 -1.021 0.364 C2 KLZ 2 KLZ C3 C3 C 0 1 Y N N -18.689 -21.081 -5.236 0.731 -1.439 0.166 C3 KLZ 3 KLZ C7 C4 C 0 1 Y N N -19.573 -18.669 -5.652 -1.704 -0.736 -0.062 C7 KLZ 4 KLZ C8 C5 C 0 1 N N N -20.691 -16.618 -6.599 -3.942 0.337 -0.229 C8 KLZ 5 KLZ C9 C6 C 0 1 N N N -19.303 -24.161 -7.348 3.723 0.770 0.749 C9 KLZ 6 KLZ CL CL1 CL 0 0 N N N -17.839 -20.707 -3.774 0.399 -3.130 -0.042 CL KLZ 7 KLZ S1 S1 S 0 1 N N N -20.685 -24.991 -6.526 4.500 1.115 -0.853 S1 KLZ 8 KLZ C4 C7 C 0 1 Y N N -19.395 -20.072 -5.908 -0.331 -0.504 0.128 C4 KLZ 9 KLZ C6 C8 C 0 1 Y N N -20.352 -18.034 -6.560 -2.480 0.350 -0.050 C6 KLZ 10 KLZ N1 N1 N 0 1 N N N -21.229 -16.183 -7.738 -4.567 -0.793 -0.417 N1 KLZ 11 KLZ N N2 N 0 1 N N N -20.482 -15.752 -5.687 -4.651 1.520 -0.199 N KLZ 12 KLZ S S2 S 0 1 Y N N -20.931 -19.135 -7.790 -1.519 1.795 0.210 S KLZ 13 KLZ C5 C9 C 0 1 Y N N -20.073 -20.466 -7.077 -0.035 0.854 0.299 C5 KLZ 14 KLZ C C10 C 0 1 Y N N -20.055 -21.776 -7.542 1.289 1.259 0.495 C KLZ 15 KLZ H1 H1 H 0 1 N N N -18.124 -23.138 -5.129 2.812 -1.746 0.390 H1 KLZ 16 KLZ H2 H2 H 0 1 N N N -19.125 -18.165 -4.809 -2.105 -1.728 -0.210 H2 KLZ 17 KLZ H3 H3 H 0 1 N N N -19.433 -24.191 -8.440 3.733 1.673 1.360 H3 KLZ 18 KLZ H4 H4 H 0 1 N N N -18.352 -24.643 -7.079 4.275 -0.019 1.259 H4 KLZ 19 KLZ H5 H5 H 0 1 N N N -20.595 -26.199 -6.999 5.745 1.494 -0.510 H5 KLZ 20 KLZ H6 H6 H 0 1 N N N -21.401 -15.198 -7.719 -5.530 -0.802 -0.536 H6 KLZ 21 KLZ H7 H7 H 0 1 N N N -20.040 -16.023 -4.832 -4.187 2.361 -0.060 H7 KLZ 22 KLZ H8 H8 H 0 1 N N N -20.760 -14.802 -5.827 -5.614 1.512 -0.317 H8 KLZ 23 KLZ H9 H9 H 0 1 N N N -20.606 -22.043 -8.432 1.518 2.307 0.622 H9 KLZ 24 # # 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 KLZ S C5 SING Y N 1 KLZ S C6 SING Y N 2 KLZ N1 C8 DOUB N N 3 KLZ C C5 DOUB Y N 4 KLZ C C1 SING Y N 5 KLZ C9 C1 SING N N 6 KLZ C9 S1 SING N N 7 KLZ C5 C4 SING Y N 8 KLZ C1 C2 DOUB Y N 9 KLZ C8 C6 SING N N 10 KLZ C8 N SING N N 11 KLZ C6 C7 DOUB Y N 12 KLZ C4 C7 SING Y N 13 KLZ C4 C3 DOUB Y N 14 KLZ C2 C3 SING Y N 15 KLZ C3 CL SING N N 16 KLZ C2 H1 SING N N 17 KLZ C7 H2 SING N N 18 KLZ C9 H3 SING N N 19 KLZ C9 H4 SING N N 20 KLZ S1 H5 SING N N 21 KLZ N1 H6 SING N N 22 KLZ N H7 SING N N 23 KLZ N H8 SING N N 24 KLZ C H9 SING N N 25 # # 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 KLZ InChI InChI 1.03 "InChI=1S/C10H9ClN2S2/c11-7-1-5(4-14)2-8-6(7)3-9(15-8)10(12)13/h1-3,14H,4H2,(H3,12,13)" KLZ InChIKey InChI 1.03 YFGWNQGNVJPWHQ-UHFFFAOYSA-N KLZ SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc2cc(CS)cc(Cl)c2c1" KLZ SMILES CACTVS 3.385 "NC(=N)c1sc2cc(CS)cc(Cl)c2c1" KLZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2c(s1)cc(cc2Cl)CS)/N" KLZ SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1sc(c2)C(=N)N)Cl)CS" # _pdbx_chem_comp_identifier.comp_id KLZ _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-6-(sulfanylmethyl)-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 KLZ "Create component" 2019-06-06 PDBE KLZ "Initial release" 2020-06-17 RCSB ##