data_K6T # _chem_comp.id K6T _chem_comp.name "5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-30 _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 308.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6T _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 6RKI _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 K6T C10 C1 C 0 1 Y N N 16.932 20.653 -4.861 3.585 1.001 0.701 C10 K6T 1 K6T C13 C2 C 0 1 Y N N 17.088 20.303 -2.107 3.111 3.059 -1.096 C13 K6T 2 K6T C17 C3 C 0 1 Y N N 20.024 23.442 -7.101 -2.639 0.461 -0.516 C17 K6T 3 K6T C20 C4 C 0 1 Y N N 20.160 22.548 -9.727 -3.898 2.386 1.036 C20 K6T 4 K6T C21 C5 C 0 1 Y N N 19.874 21.626 -8.720 -2.519 2.310 1.017 C21 K6T 5 K6T S01 S1 S 0 1 Y N N 20.621 18.815 -6.961 -0.667 -1.466 0.237 S01 K6T 6 K6T C02 C6 C 0 1 Y N N 19.586 19.890 -6.080 0.135 0.038 0.152 C02 K6T 7 K6T C03 C7 C 0 1 Y N N 18.819 19.170 -5.153 1.485 -0.147 0.002 C03 K6T 8 K6T C04 C8 C 0 1 Y N N 19.081 17.807 -5.155 1.872 -1.476 -0.044 C04 K6T 9 K6T C05 C9 C 0 1 Y N N 20.054 17.414 -6.085 0.845 -2.345 0.068 C05 K6T 10 K6T C06 C10 C 0 1 N N N 20.533 15.992 -6.375 0.972 -3.807 0.050 C06 K6T 11 K6T N07 N1 N 0 1 N N N 20.144 15.018 -5.654 -0.153 -4.600 0.172 N07 K6T 12 K6T N08 N2 N 0 1 N N N 21.377 15.857 -7.555 2.151 -4.360 -0.081 N08 K6T 13 K6T C09 C11 C 0 1 Y N N 17.907 19.812 -4.307 2.445 0.977 -0.102 C09 K6T 14 K6T C11 C12 C 0 1 Y N N 16.029 21.317 -4.045 4.475 2.050 0.600 C11 K6T 15 K6T C12 C13 C 0 1 Y N N 16.110 21.133 -2.668 4.239 3.077 -0.297 C12 K6T 16 K6T C14 C14 C 0 1 Y N N 17.993 19.645 -2.926 2.213 2.015 -1.004 C14 K6T 17 K6T N15 N3 N 0 1 N N N 19.509 21.322 -6.217 -0.490 1.271 0.224 N15 K6T 18 K6T C16 C15 C 0 1 Y N N 19.815 22.092 -7.400 -1.885 1.347 0.241 C16 K6T 19 K6T C18 C16 C 0 1 Y N N 20.290 24.331 -8.093 -4.023 0.544 -0.500 C18 K6T 20 K6T C19 C17 C 0 1 Y N N 20.380 23.893 -9.417 -4.652 1.509 0.279 C19 K6T 21 K6T N22 N4 N 0 1 N N N 20.487 25.682 -7.649 -4.786 -0.341 -1.265 N22 K6T 22 K6T H1 H1 H 0 1 N N N 16.884 20.785 -5.932 3.768 0.202 1.404 H1 K6T 23 K6T H2 H2 H 0 1 N N N 17.138 20.175 -1.036 2.932 3.863 -1.794 H2 K6T 24 K6T H3 H3 H 0 1 N N N 19.974 23.779 -6.076 -2.148 -0.288 -1.120 H3 K6T 25 K6T H4 H4 H 0 1 N N N 20.212 22.220 -10.755 -4.389 3.135 1.640 H4 K6T 26 K6T H5 H5 H 0 1 N N N 19.703 20.585 -8.951 -1.933 2.997 1.610 H5 K6T 27 K6T H6 H6 H 0 1 N N N 18.580 17.111 -4.499 2.899 -1.788 -0.159 H6 K6T 28 K6T H7 H7 H 0 1 N N N 19.519 15.180 -4.890 -1.026 -4.190 0.270 H7 K6T 29 K6T H8 H8 H 0 1 N N N 20.463 14.091 -5.852 -0.068 -5.566 0.161 H8 K6T 30 K6T H9 H9 H 0 1 N N N 21.618 14.904 -7.736 2.235 -5.326 -0.093 H9 K6T 31 K6T H10 H10 H 0 1 N N N 15.277 21.965 -4.470 5.358 2.069 1.222 H10 K6T 32 K6T H11 H11 H 0 1 N N N 15.407 21.638 -2.022 4.939 3.896 -0.373 H11 K6T 33 K6T H12 H12 H 0 1 N N N 18.756 19.011 -2.499 1.332 2.002 -1.628 H12 K6T 34 K6T H13 H13 H 0 1 N N N 19.214 21.835 -5.411 0.041 2.082 0.262 H13 K6T 35 K6T H14 H14 H 0 1 N N N 20.620 24.595 -10.202 -5.730 1.571 0.295 H14 K6T 36 K6T H15 H15 H 0 1 N N N 20.366 25.728 -6.657 -4.347 -1.015 -1.808 H15 K6T 37 K6T H16 H16 H 0 1 N N N 21.412 25.979 -7.887 -5.754 -0.283 -1.253 H16 K6T 38 # # 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 K6T C20 C19 DOUB Y N 1 K6T C20 C21 SING Y N 2 K6T C19 C18 SING Y N 3 K6T C21 C16 DOUB Y N 4 K6T C18 N22 SING N N 5 K6T C18 C17 DOUB Y N 6 K6T N08 C06 DOUB N N 7 K6T C16 C17 SING Y N 8 K6T C16 N15 SING N N 9 K6T S01 C05 SING Y N 10 K6T S01 C02 SING Y N 11 K6T C06 C05 SING N N 12 K6T C06 N07 SING N N 13 K6T N15 C02 SING N N 14 K6T C05 C04 DOUB Y N 15 K6T C02 C03 DOUB Y N 16 K6T C04 C03 SING Y N 17 K6T C03 C09 SING N N 18 K6T C10 C09 DOUB Y N 19 K6T C10 C11 SING Y N 20 K6T C09 C14 SING Y N 21 K6T C11 C12 DOUB Y N 22 K6T C14 C13 DOUB Y N 23 K6T C12 C13 SING Y N 24 K6T C10 H1 SING N N 25 K6T C13 H2 SING N N 26 K6T C17 H3 SING N N 27 K6T C20 H4 SING N N 28 K6T C21 H5 SING N N 29 K6T C04 H6 SING N N 30 K6T N07 H7 SING N N 31 K6T N07 H8 SING N N 32 K6T N08 H9 SING N N 33 K6T C11 H10 SING N N 34 K6T C12 H11 SING N N 35 K6T C14 H12 SING N N 36 K6T N15 H13 SING N N 37 K6T C19 H14 SING N N 38 K6T N22 H15 SING N N 39 K6T N22 H16 SING N N 40 # # 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 K6T InChI InChI 1.03 "InChI=1S/C17H16N4S/c18-12-7-4-8-13(9-12)21-17-14(10-15(22-17)16(19)20)11-5-2-1-3-6-11/h1-10,21H,18H2,(H3,19,20)" K6T InChIKey InChI 1.03 LZGYXCFYIGRPJS-UHFFFAOYSA-N K6T SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3" K6T SMILES CACTVS 3.385 "NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3" K6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc(c(s1)Nc2cccc(c2)N)c3ccccc3)/N" K6T SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(sc2Nc3cccc(c3)N)C(=N)N" # _pdbx_chem_comp_identifier.comp_id K6T _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-[(3-aminophenyl)amino]-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 K6T "Create component" 2019-04-30 PDBE K6T "Initial release" 2020-06-17 RCSB ##