data_KLB # _chem_comp.id KLB _chem_comp.name "5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-05 _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 268.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLB _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 6RWH _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 KLB C12 C1 C 0 1 Y N N -16.099 -21.899 -3.259 -3.409 2.804 -0.161 C12 KLB 1 KLB C13 C2 C 0 1 Y N N -15.761 -20.616 -3.664 -2.411 3.150 0.733 C13 KLB 2 KLB C14 C3 C 0 1 Y N N -16.707 -19.863 -4.367 -1.240 2.421 0.779 C14 KLB 3 KLB C11 C4 C 0 1 Y N N -17.347 -22.431 -3.555 -3.243 1.723 -1.008 C11 KLB 4 KLB C10 C5 C 0 1 Y N N -18.278 -21.679 -4.270 -2.077 0.987 -0.971 C10 KLB 5 KLB C15 C6 C 0 1 Y N N -19.631 -21.275 -7.241 -0.978 -1.688 0.120 C15 KLB 6 KLB C17 C7 C 0 1 Y N N -19.742 -22.698 -8.912 -2.362 -3.373 -0.127 C17 KLB 7 KLB C19 C8 C 0 1 Y N N -19.944 -22.589 -6.755 -2.163 -1.403 0.737 C19 KLB 8 KLB S01 S1 S 0 1 Y N N -20.261 -18.645 -7.245 1.874 -1.393 0.083 S01 KLB 9 KLB C02 C9 C 0 1 Y N N -19.490 -20.032 -6.583 0.210 -0.826 0.056 C02 KLB 10 KLB C03 C10 C 0 1 Y N N -18.845 -19.532 -5.441 0.191 0.548 -0.033 C03 KLB 11 KLB C04 C11 C 0 1 Y N N -19.003 -18.145 -5.176 1.443 1.130 -0.079 C04 KLB 12 KLB C05 C12 C 0 1 Y N N -19.755 -17.494 -6.124 2.481 0.253 -0.028 C05 KLB 13 KLB C06 C13 C 0 1 N N N -20.221 -16.030 -6.358 3.902 0.627 -0.061 C06 KLB 14 KLB N07 N1 N 0 1 N N N -19.922 -15.027 -5.610 4.874 -0.352 -0.003 N07 KLB 15 KLB N08 N2 N 0 1 N N N -20.972 -15.802 -7.620 4.245 1.886 -0.145 N08 KLB 16 KLB C09 C14 C 0 1 Y N N -17.982 -20.380 -4.631 -1.064 1.334 -0.077 C09 KLB 17 KLB N16 N3 N 0 1 Y N N -19.535 -21.408 -8.574 -1.117 -2.946 -0.428 N16 KLB 18 KLB N18 N4 N 0 1 Y N N -20.008 -23.395 -7.801 -2.977 -2.448 0.561 N18 KLB 19 KLB H1 H1 H 0 1 N N N -15.384 -22.491 -2.707 -4.324 3.377 -0.193 H1 KLB 20 KLB H2 H2 H 0 1 N N N -14.787 -20.207 -3.441 -2.548 3.992 1.395 H2 KLB 21 KLB H3 H3 H 0 1 N N N -16.452 -18.871 -4.710 -0.461 2.692 1.476 H3 KLB 22 KLB H4 H4 H 0 1 N N N -17.597 -23.430 -3.230 -4.028 1.456 -1.700 H4 KLB 23 KLB H5 H5 H 0 1 N N N -19.229 -22.112 -4.541 -1.948 0.144 -1.633 H5 KLB 24 KLB H6 H6 H 0 1 N N N -19.700 -23.101 -9.913 -2.784 -4.326 -0.412 H6 KLB 25 KLB H7 H7 H 0 1 N N N -20.099 -22.868 -5.723 -2.399 -0.496 1.273 H7 KLB 26 KLB H8 H8 H 0 1 N N N -18.575 -17.652 -4.316 1.586 2.198 -0.149 H8 KLB 27 KLB H9 H9 H 0 1 N N N -19.345 -15.159 -4.804 4.620 -1.285 0.059 H9 KLB 28 KLB H10 H10 H 0 1 N N N -20.266 -14.115 -5.835 5.812 -0.105 -0.024 H10 KLB 29 KLB H11 H11 H 0 1 N N N -21.178 -14.834 -7.763 5.183 2.132 -0.166 H11 KLB 30 KLB H12 H12 H 0 1 N N N -19.340 -20.667 -9.216 -0.446 -3.433 -0.930 H12 KLB 31 # # 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 KLB C17 N16 SING Y N 1 KLB C17 N18 DOUB Y N 2 KLB N16 C15 SING Y N 3 KLB N18 C19 SING Y N 4 KLB N08 C06 DOUB N N 5 KLB S01 C02 SING Y N 6 KLB S01 C05 SING Y N 7 KLB C15 C19 DOUB Y N 8 KLB C15 C02 SING N N 9 KLB C02 C03 DOUB Y N 10 KLB C06 C05 SING N N 11 KLB C06 N07 SING N N 12 KLB C05 C04 DOUB Y N 13 KLB C03 C04 SING Y N 14 KLB C03 C09 SING N N 15 KLB C09 C14 DOUB Y N 16 KLB C09 C10 SING Y N 17 KLB C14 C13 SING Y N 18 KLB C10 C11 DOUB Y N 19 KLB C13 C12 DOUB Y N 20 KLB C11 C12 SING Y N 21 KLB C12 H1 SING N N 22 KLB C13 H2 SING N N 23 KLB C14 H3 SING N N 24 KLB C11 H4 SING N N 25 KLB C10 H5 SING N N 26 KLB C17 H6 SING N N 27 KLB C19 H7 SING N N 28 KLB C04 H8 SING N N 29 KLB N07 H9 SING N N 30 KLB N07 H10 SING N N 31 KLB N08 H11 SING N N 32 KLB N16 H12 SING N N 33 # # 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 KLB InChI InChI 1.03 "InChI=1S/C14H12N4S/c15-14(16)12-6-10(9-4-2-1-3-5-9)13(19-12)11-7-17-8-18-11/h1-8H,(H3,15,16)(H,17,18)" KLB InChIKey InChI 1.03 FXABOLLAJZFHEL-UHFFFAOYSA-N KLB SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3" KLB SMILES CACTVS 3.385 "NC(=N)c1sc(c2[nH]cnc2)c(c1)c3ccccc3" KLB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc(c(s1)c2cnc[nH]2)c3ccccc3)/N" KLB SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(sc2c3cnc[nH]3)C(=N)N" # _pdbx_chem_comp_identifier.comp_id KLB _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 "5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-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 KLB "Create component" 2019-06-05 PDBE KLB "Initial release" 2020-06-17 RCSB ##