data_EAW # _chem_comp.id EAW _chem_comp.name "N-(2-bromophenyl)pyrrolidine-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 Br N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-12 _chem_comp.pdbx_modified_date 2019-03-15 _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 305.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAW _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 6FY4 _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 EAW C1 C1 C 0 1 Y N N 5.102 -26.231 12.825 0.717 0.766 0.579 C1 EAW 1 EAW C2 C2 C 0 1 Y N N 6.157 -25.434 12.332 1.867 0.487 -0.150 C2 EAW 2 EAW C3 C3 C 0 1 Y N N 6.305 -25.264 10.946 2.535 1.507 -0.800 C3 EAW 3 EAW C4 C4 C 0 1 Y N N 5.428 -25.870 10.040 2.060 2.804 -0.726 C4 EAW 4 EAW C5 C5 C 0 1 Y N N 4.389 -26.662 10.509 0.916 3.084 -0.002 C5 EAW 5 EAW S1 S1 S 0 1 N N N 3.513 -26.774 15.164 -1.614 -0.238 1.330 S1 EAW 6 EAW C10 C6 C 0 1 N N N 2.525 -24.115 14.680 -2.508 -1.451 -1.009 C10 EAW 7 EAW C6 C7 C 0 1 Y N N 4.236 -26.838 11.888 0.240 2.069 0.646 C6 EAW 8 EAW C7 C8 C 0 1 N N N 1.203 -25.895 13.716 -2.476 0.941 -1.042 C7 EAW 9 EAW C8 C9 C 0 1 N N N 0.287 -24.674 13.778 -3.525 0.468 -2.079 C8 EAW 10 EAW C9 C10 C 0 1 N N N 1.098 -23.599 14.486 -3.039 -0.975 -2.378 C9 EAW 11 EAW N1 N1 N 0 1 N N N 4.980 -26.388 14.228 0.039 -0.263 1.238 N1 EAW 12 EAW N5 N2 N 0 1 N N N 2.287 -25.573 14.686 -2.192 -0.250 -0.222 N5 EAW 13 EAW O1 O1 O 0 1 N N N 3.846 -26.620 16.597 -2.002 -1.475 1.913 O1 EAW 14 EAW O2 O2 O 0 1 N N N 3.030 -28.066 14.683 -1.967 1.024 1.880 O2 EAW 15 EAW BR1 BR1 BR 0 0 N N N 7.400 -24.568 13.518 2.518 -1.286 -0.251 BR1 EAW 16 EAW H1 H1 H 0 1 N N N 7.113 -24.653 10.572 3.429 1.291 -1.367 H1 EAW 17 EAW H2 H2 H 0 1 N N N 5.559 -25.722 8.978 2.587 3.600 -1.232 H2 EAW 18 EAW H3 H3 H 0 1 N N N 3.708 -27.136 9.818 0.548 4.098 0.053 H3 EAW 19 EAW H4 H4 H 0 1 N N N 3.182 -23.814 13.850 -3.272 -2.038 -0.499 H4 EAW 20 EAW H5 H5 H 0 1 N N N 2.955 -23.770 15.632 -1.609 -2.052 -1.146 H5 EAW 21 EAW H6 H6 H 0 1 N N N 3.429 -27.459 12.249 -0.653 2.289 1.211 H6 EAW 22 EAW H7 H7 H 0 1 N N N 0.664 -26.805 14.018 -1.571 1.279 -1.546 H7 EAW 23 EAW H8 H8 H 0 1 N N N 1.610 -26.029 12.703 -2.888 1.739 -0.423 H8 EAW 24 EAW H9 H9 H 0 1 N N N 0.014 -24.346 12.764 -4.526 0.461 -1.647 H9 EAW 25 EAW H10 H10 H 0 1 N N N -0.626 -24.905 14.347 -3.493 1.085 -2.977 H10 EAW 26 EAW H11 H11 H 0 1 N N N 1.114 -22.684 13.875 -2.240 -0.967 -3.119 H11 EAW 27 EAW H12 H12 H 0 1 N N N 0.647 -23.379 15.465 -3.868 -1.601 -2.709 H12 EAW 28 EAW H13 H13 H 0 1 N N N 5.626 -27.115 14.459 0.536 -0.991 1.641 H13 EAW 29 # # 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 EAW C4 C5 DOUB Y N 1 EAW C4 C3 SING Y N 2 EAW C5 C6 SING Y N 3 EAW C3 C2 DOUB Y N 4 EAW C6 C1 DOUB Y N 5 EAW C2 C1 SING Y N 6 EAW C2 BR1 SING N N 7 EAW C1 N1 SING N N 8 EAW C7 C8 SING N N 9 EAW C7 N5 SING N N 10 EAW C8 C9 SING N N 11 EAW N1 S1 SING N N 12 EAW C9 C10 SING N N 13 EAW C10 N5 SING N N 14 EAW O2 S1 DOUB N N 15 EAW N5 S1 SING N N 16 EAW S1 O1 DOUB N N 17 EAW C3 H1 SING N N 18 EAW C4 H2 SING N N 19 EAW C5 H3 SING N N 20 EAW C10 H4 SING N N 21 EAW C10 H5 SING N N 22 EAW C6 H6 SING N N 23 EAW C7 H7 SING N N 24 EAW C7 H8 SING N N 25 EAW C8 H9 SING N N 26 EAW C8 H10 SING N N 27 EAW C9 H11 SING N N 28 EAW C9 H12 SING N N 29 EAW N1 H13 SING N N 30 # # 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 EAW InChI InChI 1.03 "InChI=1S/C10H13BrN2O2S/c11-9-5-1-2-6-10(9)12-16(14,15)13-7-3-4-8-13/h1-2,5-6,12H,3-4,7-8H2" EAW InChIKey InChI 1.03 SKZKXVWQIHWABR-UHFFFAOYSA-N EAW SMILES_CANONICAL CACTVS 3.385 "Brc1ccccc1N[S](=O)(=O)N2CCCC2" EAW SMILES CACTVS 3.385 "Brc1ccccc1N[S](=O)(=O)N2CCCC2" EAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)NS(=O)(=O)N2CCCC2)Br" EAW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)NS(=O)(=O)N2CCCC2)Br" # _pdbx_chem_comp_identifier.comp_id EAW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(2-bromophenyl)pyrrolidine-1-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EAW "Create component" 2018-03-12 EBI EAW "Initial release" 2019-03-20 RCSB ##