data_N19 # _chem_comp.id N19 _chem_comp.name "4-[(3~{R})-3-(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 2017-11-07 _chem_comp.pdbx_modified_date 2018-10-05 _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 N19 _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 6EX1 _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 N19 C3 C1 C 0 1 Y N N 12.836 34.163 18.071 -1.747 -1.022 1.032 C3 N19 1 N19 C4 C2 C 0 1 Y N N 13.281 34.834 19.190 -2.751 -0.079 1.102 C4 N19 2 N19 C5 C3 C 0 1 Y N N 14.244 35.815 19.057 -3.500 0.225 -0.021 C5 N19 3 N19 C6 C4 C 0 1 Y N N 14.738 36.151 17.813 -3.247 -0.415 -1.222 C6 N19 4 N19 C7 C5 C 0 1 Y N N 14.294 35.463 16.700 -2.246 -1.361 -1.305 C7 N19 5 N19 C8 C6 C 0 1 Y N N 13.351 34.450 16.820 -1.484 -1.667 -0.177 C8 N19 6 N19 C9 C7 C 0 1 N N N 12.973 33.559 15.685 -0.409 -2.680 -0.260 C9 N19 7 N19 O11 O1 O 0 1 N N N 12.850 32.378 15.890 -0.631 -3.760 -0.770 O11 N19 8 N19 N18 N1 N 0 1 N N N 12.868 34.080 14.453 0.815 -2.405 0.231 N18 N19 9 N19 C19 C8 C 0 1 N N N 12.687 33.168 13.315 1.082 -1.137 0.927 C19 N19 10 N19 C20 C9 C 0 1 N N R 12.368 33.838 12.005 2.323 -0.490 0.302 C20 N19 11 N19 N21 N2 N 0 1 N N N 13.079 35.102 11.794 3.433 -1.453 0.317 N21 N19 12 N19 C22 C10 C 0 1 N N N 13.674 35.815 12.928 3.128 -2.630 -0.507 C22 N19 13 N19 C23 C11 C 0 1 N N N 12.907 35.528 14.210 1.918 -3.367 0.091 C23 N19 14 N19 S24 S1 S 0 1 N N N 14.903 36.566 20.514 -4.780 1.431 0.077 S24 N19 15 N19 O25 O2 O 0 1 N N N 15.063 35.545 21.449 -5.687 1.141 -0.978 O25 N19 16 N19 O27 O3 O 0 1 N N N 14.068 37.639 20.834 -5.171 1.491 1.442 O27 N19 17 N19 N28 N3 N 0 1 N N N 16.354 37.142 20.222 -4.101 2.898 -0.279 N28 N19 18 N19 C41 C12 C 0 1 N N N 10.849 34.032 11.926 2.712 0.751 1.107 C41 N19 19 N19 C43 C13 C 0 1 Y N N 10.102 34.373 13.194 3.856 1.455 0.422 C43 N19 20 N19 C44 C14 C 0 1 Y N N 9.435 35.579 13.312 3.600 2.432 -0.522 C44 N19 21 N19 C45 C15 C 0 1 Y N N 8.691 35.867 14.438 4.649 3.078 -1.150 C45 N19 22 N19 C46 C16 C 0 1 Y N N 8.613 34.958 15.465 5.953 2.747 -0.833 C46 N19 23 N19 C47 C17 C 0 1 Y N N 9.264 33.756 15.359 6.209 1.771 0.112 C47 N19 24 N19 C48 C18 C 0 1 Y N N 10.002 33.462 14.231 5.160 1.129 0.743 C48 N19 25 N19 H1 H1 H 0 1 N N N 12.075 33.403 18.173 -1.164 -1.258 1.910 H1 N19 26 N19 H2 H2 H 0 1 N N N 12.880 34.594 20.164 -2.954 0.424 2.037 H2 N19 27 N19 H3 H3 H 0 1 N N N 15.464 36.944 17.710 -3.834 -0.173 -2.095 H3 N19 28 N19 H4 H4 H 0 1 N N N 14.685 35.716 15.725 -2.047 -1.856 -2.244 H4 N19 29 N19 H5 H5 H 0 1 N N N 11.862 32.481 13.556 0.227 -0.470 0.816 H5 N19 30 N19 H6 H6 H 0 1 N N N 13.617 32.594 13.187 1.260 -1.330 1.985 H6 N19 31 N19 H7 H7 H 0 1 N N N 12.652 33.146 11.198 2.104 -0.203 -0.727 H7 N19 32 N19 H8 H8 H 0 1 N N N 13.823 34.910 11.153 4.293 -1.017 0.020 H8 N19 33 N19 H10 H10 H 0 1 N N N 14.717 35.489 13.051 2.898 -2.314 -1.524 H10 N19 34 N19 H11 H11 H 0 1 N N N 13.649 36.896 12.727 3.989 -3.298 -0.519 H11 N19 35 N19 H12 H12 H 0 1 N N N 13.407 36.027 15.054 2.183 -3.774 1.067 H12 N19 36 N19 H13 H13 H 0 1 N N N 11.880 35.910 14.114 1.615 -4.174 -0.576 H13 N19 37 N19 H14 H14 H 0 1 N N N 16.719 37.565 21.052 -3.155 2.957 -0.489 H14 N19 38 N19 H15 H15 H 0 1 N N N 16.957 36.397 19.935 -4.648 3.699 -0.279 H15 N19 39 N19 H16 H16 H 0 1 N N N 10.662 34.845 11.209 1.858 1.425 1.172 H16 N19 40 N19 H17 H17 H 0 1 N N N 10.421 33.096 11.538 3.017 0.453 2.110 H17 N19 41 N19 H18 H18 H 0 1 N N N 9.497 36.304 12.514 2.581 2.690 -0.770 H18 N19 42 N19 H19 H19 H 0 1 N N N 8.169 36.809 14.512 4.449 3.840 -1.888 H19 N19 43 N19 H20 H20 H 0 1 N N N 8.042 35.189 16.352 6.773 3.251 -1.323 H20 N19 44 N19 H21 H21 H 0 1 N N N 9.199 33.036 16.162 7.228 1.513 0.360 H21 N19 45 N19 H22 H22 H 0 1 N N N 10.507 32.510 14.156 5.359 0.369 1.485 H22 N19 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 N19 N21 C20 SING N N 1 N19 N21 C22 SING N N 2 N19 C41 C20 SING N N 3 N19 C41 C43 SING N N 4 N19 C20 C19 SING N N 5 N19 C22 C23 SING N N 6 N19 C43 C44 DOUB Y N 7 N19 C43 C48 SING Y N 8 N19 C44 C45 SING Y N 9 N19 C19 N18 SING N N 10 N19 C23 N18 SING N N 11 N19 C48 C47 DOUB Y N 12 N19 C45 C46 DOUB Y N 13 N19 N18 C9 SING N N 14 N19 C47 C46 SING Y N 15 N19 C9 O11 DOUB N N 16 N19 C9 C8 SING N N 17 N19 C7 C8 DOUB Y N 18 N19 C7 C6 SING Y N 19 N19 C8 C3 SING Y N 20 N19 C6 C5 DOUB Y N 21 N19 C3 C4 DOUB Y N 22 N19 C5 C4 SING Y N 23 N19 C5 S24 SING N N 24 N19 N28 S24 SING N N 25 N19 S24 O27 DOUB N N 26 N19 S24 O25 DOUB N N 27 N19 C3 H1 SING N N 28 N19 C4 H2 SING N N 29 N19 C6 H3 SING N N 30 N19 C7 H4 SING N N 31 N19 C19 H5 SING N N 32 N19 C19 H6 SING N N 33 N19 C20 H7 SING N N 34 N19 N21 H8 SING N N 35 N19 C22 H10 SING N N 36 N19 C22 H11 SING N N 37 N19 C23 H12 SING N N 38 N19 C23 H13 SING N N 39 N19 N28 H14 SING N N 40 N19 N28 H15 SING N N 41 N19 C41 H16 SING N N 42 N19 C41 H17 SING N N 43 N19 C44 H18 SING N N 44 N19 C45 H19 SING N N 45 N19 C46 H20 SING N N 46 N19 C47 H21 SING N N 47 N19 C48 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 N19 InChI InChI 1.03 "InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1" N19 InChIKey InChI 1.03 PUFUKRGYJIGJDK-MRXNPFEDSA-N N19 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[C@@H](C2)Cc3ccccc3" N19 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[CH](C2)Cc3ccccc3" N19 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@@H]2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N" N19 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier N19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(3~{R})-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 N19 "Create component" 2017-11-07 EBI N19 "Initial release" 2018-10-10 RCSB #