data_K1W # _chem_comp.id K1W _chem_comp.name "4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 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 2019-04-16 _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 359.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1W _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 6RG3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 K1W O2 O1 O 0 1 N N N -5.200 1.285 17.950 -6.016 -1.056 0.557 O2 K1W 1 K1W S S1 S 0 1 N N N -5.836 1.003 16.661 -5.669 0.195 -0.020 S K1W 2 K1W O1 O2 O 0 1 N N N -7.295 1.126 16.562 -6.095 0.599 -1.315 O1 K1W 3 K1W N2 N1 N 0 1 N N N -5.422 -0.385 16.114 -6.202 1.359 1.031 N2 K1W 4 K1W C15 C1 C 0 1 Y N N -5.256 2.164 15.624 -3.909 0.269 -0.031 C15 K1W 5 K1W C14 C2 C 0 1 Y N N -3.901 2.232 15.218 -3.182 -0.497 0.864 C14 K1W 6 K1W C13 C3 C 0 1 Y N N -3.379 3.211 14.376 -1.804 -0.445 0.860 C13 K1W 7 K1W C16 C4 C 0 1 Y N N -5.993 3.268 15.146 -3.259 1.087 -0.937 C16 K1W 8 K1W C17 C5 C 0 1 Y N N -5.514 4.235 14.273 -1.881 1.148 -0.951 C17 K1W 9 K1W C12 C6 C 0 1 Y N N -4.173 4.268 13.923 -1.142 0.383 -0.048 C12 K1W 10 K1W C C7 C 0 1 N N N -3.670 5.295 12.931 0.335 0.444 -0.057 C K1W 11 K1W O O3 O 0 1 N N N -4.250 5.306 11.853 0.899 1.485 -0.331 O K1W 12 K1W N N2 N 0 1 N N N -2.569 6.003 13.143 1.057 -0.656 0.238 N K1W 13 K1W C4 C8 C 0 1 N N R -2.007 6.795 12.003 2.520 -0.586 0.367 C4 K1W 14 K1W C3 C9 C 0 1 N N N -1.911 8.273 12.478 3.139 -1.680 -0.510 C3 K1W 15 K1W N1 N3 N 0 1 N N N -1.287 8.440 13.823 2.545 -2.978 -0.160 N1 K1W 16 K1W C2 C10 C 0 1 N N N -2.048 7.649 14.796 1.103 -2.997 -0.440 C2 K1W 17 K1W C1 C11 C 0 1 N N N -1.974 6.206 14.376 0.401 -1.956 0.446 C1 K1W 18 K1W C5 C12 C 0 1 N N N -0.593 6.279 11.571 3.012 0.785 -0.099 C5 K1W 19 K1W C6 C13 C 0 1 Y N N -0.757 4.880 11.000 4.515 0.843 0.007 C6 K1W 20 K1W C11 C14 C 0 1 Y N N -0.587 3.751 11.836 5.297 0.570 -1.099 C11 K1W 21 K1W C10 C15 C 0 1 Y N N -0.802 2.485 11.251 6.674 0.622 -1.002 C10 K1W 22 K1W C9 C16 C 0 1 Y N N -1.159 2.343 9.920 7.270 0.947 0.202 C9 K1W 23 K1W C8 C17 C 0 1 Y N N -1.366 3.455 9.124 6.488 1.220 1.309 C8 K1W 24 K1W C7 C18 C 0 1 Y N N -1.134 4.756 9.661 5.110 1.174 1.210 C7 K1W 25 K1W H1 H1 H 0 1 N N N -5.762 -1.100 16.725 -5.563 1.919 1.499 H1 K1W 26 K1W H2 H2 H 0 1 N N N -5.811 -0.513 15.202 -7.153 1.480 1.179 H2 K1W 27 K1W H3 H3 H 0 1 N N N -3.227 1.473 15.586 -3.696 -1.137 1.566 H3 K1W 28 K1W H4 H4 H 0 1 N N N -2.345 3.152 14.069 -1.238 -1.043 1.559 H4 K1W 29 K1W H5 H5 H 0 1 N N N -7.013 3.369 15.487 -3.832 1.679 -1.636 H5 K1W 30 K1W H6 H6 H 0 1 N N N -6.192 4.968 13.863 -1.375 1.788 -1.659 H6 K1W 31 K1W H7 H7 H 0 1 N N N -2.686 6.739 11.139 2.804 -0.746 1.407 H7 K1W 32 K1W H8 H8 H 0 1 N N N -1.310 8.833 11.746 2.940 -1.461 -1.559 H8 K1W 33 K1W H9 H9 H 0 1 N N N -2.928 8.691 12.514 4.215 -1.715 -0.342 H9 K1W 34 K1W H10 H10 H 0 1 N N N -0.340 8.120 13.797 3.017 -3.731 -0.637 H10 K1W 35 K1W H12 H12 H 0 1 N N N -1.612 7.769 15.799 0.933 -2.759 -1.490 H12 K1W 36 K1W H13 H13 H 0 1 N N N -3.097 7.981 14.810 0.704 -3.988 -0.222 H13 K1W 37 K1W H14 H14 H 0 1 N N N -2.489 5.589 15.127 0.485 -2.245 1.493 H14 K1W 38 K1W H15 H15 H 0 1 N N N -0.918 5.905 14.316 -0.650 -1.885 0.166 H15 K1W 39 K1W H16 H16 H 0 1 N N N 0.076 6.250 12.444 2.715 0.945 -1.135 H16 K1W 40 K1W H17 H17 H 0 1 N N N -0.170 6.947 10.806 2.574 1.561 0.529 H17 K1W 41 K1W H18 H18 H 0 1 N N N -0.306 3.854 12.874 4.831 0.316 -2.040 H18 K1W 42 K1W H19 H19 H 0 1 N N N -0.685 1.600 11.859 7.286 0.409 -1.866 H19 K1W 43 K1W H20 H20 H 0 1 N N N -1.277 1.355 9.500 8.347 0.988 0.279 H20 K1W 44 K1W H21 H21 H 0 1 N N N -1.701 3.339 8.104 6.954 1.479 2.249 H21 K1W 45 K1W H22 H22 H 0 1 N N N -1.248 5.633 9.041 4.499 1.387 2.075 H22 K1W 46 # # 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 K1W C8 C7 DOUB Y N 1 K1W C8 C9 SING Y N 2 K1W C7 C6 SING Y N 3 K1W C9 C10 DOUB Y N 4 K1W C6 C5 SING N N 5 K1W C6 C11 DOUB Y N 6 K1W C10 C11 SING Y N 7 K1W C5 C4 SING N N 8 K1W O C DOUB N N 9 K1W C4 C3 SING N N 10 K1W C4 N SING N N 11 K1W C3 N1 SING N N 12 K1W C N SING N N 13 K1W C C12 SING N N 14 K1W N C1 SING N N 15 K1W N1 C2 SING N N 16 K1W C12 C17 DOUB Y N 17 K1W C12 C13 SING Y N 18 K1W C17 C16 SING Y N 19 K1W C1 C2 SING N N 20 K1W C13 C14 DOUB Y N 21 K1W C16 C15 DOUB Y N 22 K1W C14 C15 SING Y N 23 K1W C15 S SING N N 24 K1W N2 S SING N N 25 K1W O1 S DOUB N N 26 K1W S O2 DOUB N N 27 K1W N2 H1 SING N N 28 K1W N2 H2 SING N N 29 K1W C14 H3 SING N N 30 K1W C13 H4 SING N N 31 K1W C16 H5 SING N N 32 K1W C17 H6 SING N N 33 K1W C4 H7 SING N N 34 K1W C3 H8 SING N N 35 K1W C3 H9 SING N N 36 K1W N1 H10 SING N N 37 K1W C2 H12 SING N N 38 K1W C2 H13 SING N N 39 K1W C1 H14 SING N N 40 K1W C1 H15 SING N N 41 K1W C5 H16 SING N N 42 K1W C5 H17 SING N N 43 K1W C11 H18 SING N N 44 K1W C10 H19 SING N N 45 K1W C9 H20 SING N N 46 K1W C8 H21 SING N N 47 K1W C7 H22 SING N N 48 # # 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 K1W InChI InChI 1.03 "InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-13-16(21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1" K1W InChIKey InChI 1.03 GRIQMCZUTORETQ-MRXNPFEDSA-N K1W SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCNC[C@H]2Cc3ccccc3" K1W SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCNC[CH]2Cc3ccccc3" K1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H]2CNCCN2C(=O)c3ccc(cc3)S(=O)(=O)N" K1W SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2CNCCN2C(=O)c3ccc(cc3)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id K1W _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-[(2~{R})-2-(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 K1W "Create component" 2019-04-16 RCSB K1W "Initial release" 2020-05-13 RCSB ##