data_K6W # _chem_comp.id K6W _chem_comp.name "4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-30 _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 292.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6W _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 6RKK _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 K6W C10 C1 C 0 1 Y N N 20.071 22.416 -7.383 -0.928 2.335 1.145 C10 K6W 1 K6W C13 C2 C 0 1 Y N N 19.839 22.352 -10.149 -2.184 3.289 -1.135 C13 K6W 2 K6W C15 C3 C 0 1 N N N 18.211 21.124 -5.341 -0.898 -0.764 -1.512 C15 K6W 3 K6W C17 C4 C 0 1 Y N N 15.932 20.476 -4.437 -2.623 -1.042 0.281 C17 K6W 4 K6W C20 C5 C 0 1 Y N N 17.053 19.476 -2.104 -2.158 -3.765 0.401 C20 K6W 5 K6W C21 C6 C 0 1 Y N N 17.865 20.030 -3.084 -1.444 -2.980 -0.485 C21 K6W 6 K6W C02 C7 C 0 1 Y N N 18.963 19.984 -6.049 0.384 -0.311 -0.862 C02 K6W 7 K6W C03 C8 C 0 1 Y N N 19.650 20.051 -7.257 0.548 0.869 -0.230 C03 K6W 8 K6W C04 C9 C 0 1 Y N N 20.225 18.841 -7.649 1.815 1.068 0.297 C04 K6W 9 K6W C05 C10 C 0 1 Y N N 20.062 17.764 -6.787 2.658 0.036 0.080 C05 K6W 10 K6W C06 C11 C 0 1 N N N 20.570 16.324 -6.912 4.059 -0.024 0.527 C06 K6W 11 K6W C09 C12 C 0 1 Y N N 19.779 21.208 -8.017 -0.539 1.873 -0.110 C09 K6W 12 K6W C11 C13 C 0 1 Y N N 20.231 23.588 -8.121 -1.943 3.264 1.251 C11 K6W 13 K6W C12 C14 C 0 1 Y N N 20.113 23.551 -9.504 -2.570 3.740 0.114 C12 K6W 14 K6W C14 C15 C 0 1 Y N N 19.679 21.179 -9.410 -1.173 2.356 -1.253 C14 K6W 15 K6W C16 C16 C 0 1 Y N N 17.310 20.528 -4.256 -1.676 -1.619 -0.545 C16 K6W 16 K6W C18 C17 C 0 1 Y N N 15.114 19.924 -3.454 -3.337 -1.827 1.167 C18 K6W 17 K6W C19 C18 C 0 1 Y N N 15.678 19.421 -2.288 -3.104 -3.188 1.228 C19 K6W 18 K6W N07 N1 N 0 1 N N N 21.335 15.980 -7.843 4.826 -1.137 0.244 N07 K6W 19 K6W N08 N2 N 0 1 N N N 20.149 15.349 -5.919 4.577 0.975 1.190 N08 K6W 20 K6W S01 S1 S 0 1 Y N N 19.120 18.350 -5.475 1.825 -1.224 -0.818 S01 K6W 21 K6W H101 H1 H 0 0 N N N 20.174 22.444 -6.308 -0.440 1.963 2.034 H101 K6W 22 K6W H131 H2 H 0 0 N N N 19.750 22.327 -11.225 -2.677 3.664 -2.020 H131 K6W 23 K6W H152 H3 H 0 0 N N N 18.934 21.814 -4.882 -1.493 0.107 -1.787 H152 K6W 24 K6W H151 H4 H 0 0 N N N 17.596 21.670 -6.072 -0.667 -1.344 -2.405 H151 K6W 25 K6W H171 H5 H 0 0 N N N 15.494 20.866 -5.344 -2.801 0.022 0.237 H171 K6W 26 K6W H201 H6 H 0 0 N N N 17.492 19.087 -1.197 -1.976 -4.828 0.449 H201 K6W 27 K6W H211 H7 H 0 0 N N N 18.934 20.074 -2.935 -0.705 -3.431 -1.131 H211 K6W 28 K6W H041 H8 H 0 0 N N N 20.770 18.747 -8.577 2.100 1.963 0.831 H041 K6W 29 K6W H111 H9 H 0 0 N N N 20.446 24.520 -7.619 -2.249 3.619 2.224 H111 K6W 30 K6W H121 H10 H 0 0 N N N 20.235 24.457 -10.079 -3.360 4.471 0.201 H121 K6W 31 K6W H141 H11 H 0 0 N N N 19.477 20.247 -9.916 -0.873 2.004 -2.228 H141 K6W 32 K6W H181 H12 H 0 0 N N N 14.044 19.887 -3.598 -4.076 -1.376 1.813 H181 K6W 33 K6W H191 H13 H 0 0 N N N 15.047 18.988 -1.526 -3.662 -3.801 1.920 H191 K6W 34 K6W H071 H14 H 0 0 N N N 21.656 15.035 -7.903 4.441 -1.878 -0.248 H071 K6W 35 K6W H1 H15 H 0 1 N N N 21.625 16.651 -8.526 5.749 -1.176 0.539 H1 K6W 36 K6W H081 H16 H 0 0 N N N 19.544 15.751 -5.232 4.038 1.757 1.388 H081 K6W 37 # # 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 K6W C13 C12 DOUB Y N 1 K6W C13 C14 SING Y N 2 K6W C12 C11 SING Y N 3 K6W C14 C09 DOUB Y N 4 K6W C11 C10 DOUB Y N 5 K6W C09 C10 SING Y N 6 K6W C09 C03 SING N N 7 K6W N07 C06 SING N N 8 K6W C04 C03 SING Y N 9 K6W C04 C05 DOUB Y N 10 K6W C03 C02 DOUB Y N 11 K6W C06 C05 SING N N 12 K6W C06 N08 DOUB N N 13 K6W C05 S01 SING Y N 14 K6W C02 S01 SING Y N 15 K6W C02 C15 SING N N 16 K6W C15 C16 SING N N 17 K6W C17 C16 DOUB Y N 18 K6W C17 C18 SING Y N 19 K6W C16 C21 SING Y N 20 K6W C18 C19 DOUB Y N 21 K6W C21 C20 DOUB Y N 22 K6W C19 C20 SING Y N 23 K6W C10 H101 SING N N 24 K6W C13 H131 SING N N 25 K6W C15 H152 SING N N 26 K6W C15 H151 SING N N 27 K6W C17 H171 SING N N 28 K6W C20 H201 SING N N 29 K6W C21 H211 SING N N 30 K6W C04 H041 SING N N 31 K6W C11 H111 SING N N 32 K6W C12 H121 SING N N 33 K6W C14 H141 SING N N 34 K6W C18 H181 SING N N 35 K6W C19 H191 SING N N 36 K6W N07 H071 SING N N 37 K6W N07 H1 SING N N 38 K6W N08 H081 SING N N 39 # # 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 K6W InChI InChI 1.03 "InChI=1S/C18H16N2S/c19-18(20)17-12-15(14-9-5-2-6-10-14)16(21-17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H3,19,20)" K6W InChIKey InChI 1.03 NINSVBHVKFSPEZ-UHFFFAOYSA-N K6W SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc(Cc2ccccc2)c(c1)c3ccccc3" K6W SMILES CACTVS 3.385 "NC(=N)c1sc(Cc2ccccc2)c(c1)c3ccccc3" K6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1cc(c(s1)Cc2ccccc2)c3ccccc3)\N" K6W SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2c(cc(s2)C(=N)N)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id K6W _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-phenyl-5-(phenylmethyl)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 K6W "Create component" 2019-04-30 PDBE K6W "Initial release" 2020-06-17 RCSB ##