data_K45 # _chem_comp.id K45 _chem_comp.name "4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-18 _chem_comp.pdbx_modified_date 2020-05-08 _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 373.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K45 _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 6RG4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 K45 C4 C1 C 0 1 N N S -1.103 6.738 12.836 2.244 0.333 0.138 C4 K45 1 K45 C5 C2 C 0 1 N N N -1.223 7.595 14.104 2.610 -0.933 0.915 C5 K45 2 K45 C6 C3 C 0 1 Y N N -0.269 8.762 14.174 3.803 -1.590 0.271 C6 K45 3 K45 N1 N1 N 0 1 N N N -1.815 7.285 11.588 3.333 1.312 0.254 N1 K45 4 K45 C7 C4 C 0 1 Y N N -0.325 9.638 15.241 5.081 -1.251 0.676 C7 K45 5 K45 C8 C5 C 0 1 Y N N 0.596 10.669 15.363 6.176 -1.854 0.085 C8 K45 6 K45 N2 N2 N 0 1 N N N -5.316 -0.454 16.149 -4.526 -2.834 -0.250 N2 K45 7 K45 C9 C6 C 0 1 Y N N 1.581 10.838 14.416 5.993 -2.796 -0.910 C9 K45 8 K45 C10 C7 C 0 1 Y N N 1.638 9.987 13.335 4.715 -3.135 -1.314 C10 K45 9 K45 C11 C8 C 0 1 Y N N 0.719 8.958 13.209 3.620 -2.536 -0.719 C11 K45 10 K45 C12 C9 C 0 1 N N N -1.537 5.297 13.054 0.958 0.934 0.715 C12 K45 11 K45 C13 C10 C 0 1 Y N N -4.274 4.387 14.355 -1.616 1.553 -0.328 C13 K45 12 K45 C14 C11 C 0 1 Y N N -3.462 3.332 14.719 -2.494 1.314 -1.387 C14 K45 13 K45 C15 C12 C 0 1 Y N N -3.956 2.272 15.458 -3.544 0.434 -1.223 C15 K45 14 K45 O O1 O 0 1 N N N -4.489 6.423 13.261 -0.650 3.525 -1.128 O K45 15 K45 C C13 C 0 1 N N N -3.846 5.428 13.352 -0.492 2.499 -0.495 C K45 16 K45 C18 C14 C 0 1 Y N N -5.631 4.338 14.723 -1.806 0.898 0.890 C18 K45 17 K45 C17 C15 C 0 1 Y N N -6.135 3.265 15.436 -2.860 0.021 1.040 C17 K45 18 K45 C16 C16 C 0 1 Y N N -5.287 2.236 15.815 -3.727 -0.211 -0.013 C16 K45 19 K45 S S1 S 0 1 N N N -5.938 0.888 16.738 -5.071 -1.333 0.188 S K45 20 K45 O1 O2 O 0 1 N N N -7.381 0.980 16.611 -6.049 -0.964 -0.774 O1 K45 21 K45 O2 O3 O 0 1 N N N -5.418 1.001 18.080 -5.337 -1.394 1.583 O2 K45 22 K45 N N3 N 0 1 N N N -2.879 5.132 12.499 0.708 2.224 0.055 N K45 23 K45 C1 C17 C 0 1 N N N -2.797 5.104 11.036 1.801 3.207 0.011 C1 K45 24 K45 C2 C18 C 0 1 N N N -1.952 6.263 10.543 3.054 2.517 -0.539 C2 K45 25 K45 C3 C19 C 0 1 N N N -2.977 8.191 11.594 3.585 1.654 1.660 C3 K45 26 K45 H1 H1 H 0 1 N N N -0.032 6.705 12.588 2.090 0.084 -0.912 H1 K45 27 K45 H2 H2 H 0 1 N N N -2.249 7.989 14.155 2.852 -0.669 1.945 H2 K45 28 K45 H3 H3 H 0 1 N N N -1.035 6.947 14.973 1.766 -1.622 0.905 H3 K45 29 K45 H5 H5 H 0 1 N N N -1.095 9.519 15.989 5.224 -0.514 1.453 H5 K45 30 K45 H6 H6 H 0 1 N N N 0.540 11.342 16.205 7.174 -1.589 0.401 H6 K45 31 K45 H7 H7 H 0 1 N N N -5.671 -1.238 16.658 -4.902 -3.626 0.164 H7 K45 32 K45 H8 H8 H 0 1 N N N -5.566 -0.542 15.185 -3.831 -2.921 -0.921 H8 K45 33 K45 H9 H9 H 0 1 N N N 2.304 11.633 14.520 6.848 -3.267 -1.371 H9 K45 34 K45 H10 H10 H 0 1 N N N 2.401 10.122 12.583 4.572 -3.871 -2.091 H10 K45 35 K45 H11 H11 H 0 1 N N N 0.768 8.300 12.354 2.622 -2.801 -1.035 H11 K45 36 K45 H12 H12 H 0 1 N N N -1.550 5.071 14.131 0.123 0.259 0.528 H12 K45 37 K45 H13 H13 H 0 1 N N N -0.838 4.617 12.545 1.074 1.085 1.788 H13 K45 38 K45 H14 H14 H 0 1 N N N -2.424 3.334 14.422 -2.352 1.818 -2.332 H14 K45 39 K45 H15 H15 H 0 1 N N N -3.297 1.470 15.756 -4.224 0.249 -2.041 H15 K45 40 K45 H16 H16 H 0 1 N N N -6.288 5.149 14.445 -1.130 1.078 1.712 H16 K45 41 K45 H17 H17 H 0 1 N N N -7.183 3.229 15.696 -3.008 -0.486 1.982 H17 K45 42 K45 H18 H18 H 0 1 N N N -3.809 5.185 10.613 1.523 4.035 -0.642 H18 K45 43 K45 H19 H19 H 0 1 N N N -2.339 4.157 10.715 1.997 3.582 1.015 H19 K45 44 K45 H20 H20 H 0 1 N N N -0.954 5.891 10.268 3.902 3.199 -0.475 H20 K45 45 K45 H21 H21 H 0 1 N N N -2.432 6.711 9.661 2.889 2.237 -1.579 H21 K45 46 K45 H22 H22 H 0 1 N N N -2.850 8.946 12.384 3.864 0.755 2.209 H22 K45 47 K45 H23 H23 H 0 1 N N N -3.056 8.692 10.618 4.396 2.381 1.718 H23 K45 48 K45 H24 H24 H 0 1 N N N -3.893 7.612 11.784 2.683 2.082 2.098 H24 K45 49 # # 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 K45 C2 C1 SING N N 1 K45 C2 N1 SING N N 2 K45 C1 N SING N N 3 K45 N1 C3 SING N N 4 K45 N1 C4 SING N N 5 K45 N C12 SING N N 6 K45 N C SING N N 7 K45 C4 C12 SING N N 8 K45 C4 C5 SING N N 9 K45 C11 C10 DOUB Y N 10 K45 C11 C6 SING Y N 11 K45 O C DOUB N N 12 K45 C10 C9 SING Y N 13 K45 C C13 SING N N 14 K45 C5 C6 SING N N 15 K45 C6 C7 DOUB Y N 16 K45 C13 C14 DOUB Y N 17 K45 C13 C18 SING Y N 18 K45 C9 C8 DOUB Y N 19 K45 C14 C15 SING Y N 20 K45 C18 C17 DOUB Y N 21 K45 C7 C8 SING Y N 22 K45 C17 C16 SING Y N 23 K45 C15 C16 DOUB Y N 24 K45 C16 S SING N N 25 K45 N2 S SING N N 26 K45 O1 S DOUB N N 27 K45 S O2 DOUB N N 28 K45 C4 H1 SING N N 29 K45 C5 H2 SING N N 30 K45 C5 H3 SING N N 31 K45 C7 H5 SING N N 32 K45 C8 H6 SING N N 33 K45 N2 H7 SING N N 34 K45 N2 H8 SING N N 35 K45 C9 H9 SING N N 36 K45 C10 H10 SING N N 37 K45 C11 H11 SING N N 38 K45 C12 H12 SING N N 39 K45 C12 H13 SING N N 40 K45 C14 H14 SING N N 41 K45 C15 H15 SING N N 42 K45 C18 H16 SING N N 43 K45 C17 H17 SING N N 44 K45 C1 H18 SING N N 45 K45 C1 H19 SING N N 46 K45 C2 H20 SING N N 47 K45 C2 H21 SING N N 48 K45 C3 H22 SING N N 49 K45 C3 H23 SING N N 50 K45 C3 H24 SING N N 51 # # 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 K45 InChI InChI 1.03 "InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m0/s1" K45 InChIKey InChI 1.03 NNDPMPAUZZKJMK-KRWDZBQOSA-N K45 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O" K45 SMILES CACTVS 3.385 "CN1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O" K45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N" K45 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id K45 _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-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K45 "Create component" 2019-04-18 EBI K45 "Initial release" 2020-05-13 RCSB ##