data_KDK # _chem_comp.id KDK _chem_comp.name "4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-14 _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 299.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDK _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 6RP6 _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 KDK C10 C1 C 0 1 Y N N 21.166 21.426 9.726 -0.242 -2.557 1.230 C10 KDK 1 KDK C13 C2 C 0 1 Y N N 20.462 23.854 8.540 -1.440 -3.708 -0.990 C13 KDK 2 KDK C15 C3 C 0 1 N N N 23.022 21.468 5.881 -0.981 0.517 -1.352 C15 KDK 3 KDK C17 C4 C 0 1 N N N 25.161 20.785 7.003 -1.516 2.339 0.274 C17 KDK 4 KDK C20 C5 C 0 1 N N N 26.307 23.440 6.513 -4.293 1.519 0.335 C20 KDK 5 KDK C21 C6 C 0 1 N N N 24.900 23.067 6.025 -3.360 1.023 -0.771 C21 KDK 6 KDK C02 C7 C 0 1 Y N N 22.190 20.286 6.510 0.402 0.315 -0.789 C02 KDK 7 KDK C03 C8 C 0 1 Y N N 21.281 20.331 7.594 0.832 -0.818 -0.199 C03 KDK 8 KDK C04 C9 C 0 1 Y N N 20.695 19.098 7.904 2.146 -0.775 0.243 C04 KDK 9 KDK C05 C10 C 0 1 Y N N 21.065 18.014 7.083 2.757 0.404 0.000 C05 KDK 10 KDK C06 C11 C 0 1 N N N 20.621 16.540 7.127 4.147 0.730 0.360 C06 KDK 11 KDK C09 C12 C 0 1 Y N N 21.029 21.500 8.344 -0.030 -2.015 -0.036 C09 KDK 12 KDK C11 C13 C 0 1 Y N N 20.938 22.558 10.521 -1.045 -3.671 1.375 C11 KDK 13 KDK C12 C14 C 0 1 Y N N 20.587 23.768 9.921 -1.642 -4.245 0.268 C12 KDK 14 KDK C14 C15 C 0 1 Y N N 20.685 22.719 7.743 -0.631 -2.601 -1.149 C14 KDK 15 KDK C16 C16 C 0 1 N N N 24.242 21.925 6.750 -1.928 0.954 -0.233 C16 KDK 16 KDK C18 C17 C 0 1 N N N 26.489 21.214 7.644 -2.502 2.798 1.351 C18 KDK 17 KDK N07 N1 N 0 1 N N N 20.926 15.781 6.166 4.664 1.974 0.059 N07 KDK 18 KDK N08 N2 N 0 1 N N N 19.882 16.028 8.246 4.890 -0.158 0.964 N08 KDK 19 KDK N19 N3 N 0 1 N N N 27.184 22.298 6.885 -3.857 2.847 0.786 N19 KDK 20 KDK S01 S1 S 0 1 Y N N 22.206 18.641 5.943 1.641 1.488 -0.817 S01 KDK 21 KDK H101 H1 H 0 0 N N N 21.449 20.492 10.189 0.225 -2.110 2.095 H101 KDK 22 KDK H131 H2 H 0 0 N N N 20.193 24.793 8.079 -1.909 -4.160 -1.851 H131 KDK 23 KDK H151 H3 H 0 0 N N N 23.399 21.141 4.901 -0.951 1.286 -2.124 H151 KDK 24 KDK H152 H4 H 0 0 N N N 22.351 22.330 5.747 -1.337 -0.419 -1.784 H152 KDK 25 KDK H172 H5 H 0 0 N N N 24.660 20.074 7.677 -0.513 2.287 0.698 H172 KDK 26 KDK H171 H6 H 0 0 N N N 25.378 20.291 6.045 -1.525 3.048 -0.553 H171 KDK 27 KDK H201 H7 H 0 0 N N N 26.806 24.001 5.709 -5.311 1.583 -0.049 H201 KDK 28 KDK H202 H8 H 0 0 N N N 26.198 24.085 7.398 -4.264 0.824 1.174 H202 KDK 29 KDK H211 H9 H 0 0 N N N 24.258 23.953 6.135 -3.675 0.030 -1.095 H211 KDK 30 KDK H212 H10 H 0 0 N N N 24.971 22.796 4.961 -3.399 1.710 -1.616 H212 KDK 31 KDK H041 H11 H 0 0 N N N 20.001 18.984 8.723 2.633 -1.604 0.735 H041 KDK 32 KDK H111 H12 H 0 0 N N N 21.034 22.494 11.595 -1.206 -4.094 2.356 H111 KDK 33 KDK H121 H13 H 0 0 N N N 20.412 24.641 10.532 -2.276 -5.111 0.388 H121 KDK 34 KDK H141 H14 H 0 0 N N N 20.592 22.785 6.669 -0.470 -2.185 -2.132 H141 KDK 35 KDK H161 H15 H 0 0 N N N 23.855 22.293 7.712 -1.880 0.237 0.587 H161 KDK 36 KDK H181 H16 H 0 0 N N N 27.154 20.339 7.692 -2.482 2.096 2.185 H181 KDK 37 KDK H182 H17 H 0 0 N N N 26.285 21.575 8.663 -2.220 3.789 1.704 H182 KDK 38 KDK H1 H18 H 0 1 N N N 20.653 14.819 6.182 4.112 2.633 -0.390 H1 KDK 39 KDK H071 H19 H 0 0 N N N 21.441 16.141 5.388 5.580 2.188 0.296 H071 KDK 40 KDK H082 H20 H 0 0 N N N 19.716 16.730 8.938 4.527 -1.032 1.176 H082 KDK 41 KDK H191 H21 H 0 0 N N N 27.558 21.903 6.046 -3.911 3.520 0.035 H191 KDK 42 # # 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 KDK C15 C02 SING N N 1 KDK C15 C16 SING N N 2 KDK S01 C02 SING Y N 3 KDK S01 C05 SING Y N 4 KDK C21 C20 SING N N 5 KDK C21 C16 SING N N 6 KDK N07 C06 SING N N 7 KDK C02 C03 DOUB Y N 8 KDK C20 N19 SING N N 9 KDK C16 C17 SING N N 10 KDK N19 C18 SING N N 11 KDK C17 C18 SING N N 12 KDK C05 C06 SING N N 13 KDK C05 C04 DOUB Y N 14 KDK C06 N08 DOUB N N 15 KDK C03 C04 SING Y N 16 KDK C03 C09 SING N N 17 KDK C14 C09 DOUB Y N 18 KDK C14 C13 SING Y N 19 KDK C09 C10 SING Y N 20 KDK C13 C12 DOUB Y N 21 KDK C10 C11 DOUB Y N 22 KDK C12 C11 SING Y N 23 KDK C10 H101 SING N N 24 KDK C13 H131 SING N N 25 KDK C15 H151 SING N N 26 KDK C15 H152 SING N N 27 KDK C17 H172 SING N N 28 KDK C17 H171 SING N N 29 KDK C20 H201 SING N N 30 KDK C20 H202 SING N N 31 KDK C21 H211 SING N N 32 KDK C21 H212 SING N N 33 KDK C04 H041 SING N N 34 KDK C11 H111 SING N N 35 KDK C12 H121 SING N N 36 KDK C14 H141 SING N N 37 KDK C16 H161 SING N N 38 KDK C18 H181 SING N N 39 KDK C18 H182 SING N N 40 KDK N07 H1 SING N N 41 KDK N07 H071 SING N N 42 KDK N08 H082 SING N N 43 KDK N19 H191 SING N N 44 # # 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 KDK InChI InChI 1.03 "InChI=1S/C17H21N3S/c18-17(19)16-11-14(13-4-2-1-3-5-13)15(21-16)10-12-6-8-20-9-7-12/h1-5,11-12,20H,6-10H2,(H3,18,19)" KDK InChIKey InChI 1.03 YAVOSGXIZPYJCA-UHFFFAOYSA-N KDK SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc(CC2CCNCC2)c(c1)c3ccccc3" KDK SMILES CACTVS 3.385 "NC(=N)c1sc(CC2CCNCC2)c(c1)c3ccccc3" KDK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1cc(c(s1)CC2CCNCC2)c3ccccc3)\N" KDK SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(sc2CC3CCNCC3)C(=N)N" # _pdbx_chem_comp_identifier.comp_id KDK _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-(piperidin-4-ylmethyl)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 KDK "Create component" 2019-05-14 PDBE KDK "Initial release" 2020-06-17 RCSB ##