data_B3W # _chem_comp.id B3W _chem_comp.name "4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 Cl 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 2012-08-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 290.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B3W _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 4B85 _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 B3W O2 O2 O 0 1 N N N 30.258 18.400 12.546 -0.783 3.237 0.623 O2 B3W 1 B3W S1 S1 S 0 1 N N N 29.431 19.522 12.278 -0.342 2.153 -0.183 S1 B3W 2 B3W O1 O1 O 0 1 N N N 28.067 19.276 11.970 -0.005 2.293 -1.556 O1 B3W 3 B3W N4 N4 N 0 1 N N N 29.503 20.533 13.592 0.996 1.528 0.566 N4 B3W 4 B3W C22 C22 C 0 1 N N N 28.548 21.671 13.685 1.678 0.364 -0.005 C22 B3W 5 B3W C21 C21 C 0 1 N N N 27.362 21.468 14.679 3.060 0.217 0.636 C21 B3W 6 B3W N17 N17 N 0 1 N N N 26.827 20.051 14.533 3.743 -0.951 0.063 N17 B3W 7 B3W C16 C16 C 0 1 N N N 25.562 19.951 13.699 5.153 -0.989 0.474 C16 B3W 8 B3W C20 C20 C 0 1 N N N 24.963 21.341 13.410 5.945 0.051 -0.321 C20 B3W 9 B3W C5 C5 C 0 1 Y N N 30.091 20.407 11.003 -1.605 0.927 -0.103 C5 B3W 10 B3W C10 C10 C 0 1 Y N N 31.398 20.167 10.575 -1.724 -0.009 -1.113 C10 B3W 11 B3W C9 C9 C 0 1 Y N N 31.981 20.875 9.533 -2.714 -0.971 -1.051 C9 B3W 12 B3W C8 C8 C 0 1 Y N N 31.237 21.847 8.893 -3.587 -0.997 0.023 C8 B3W 13 B3W C7 C7 C 0 1 Y N N 29.924 22.135 9.268 -3.467 -0.059 1.033 C7 B3W 14 B3W C6 C6 C 0 1 Y N N 29.362 21.409 10.320 -2.473 0.899 0.973 C6 B3W 15 B3W C11 C11 C 0 1 N N N 26.710 19.337 15.863 3.054 -2.196 0.428 C11 B3W 16 B3W C12 C12 C 0 1 N N N 27.354 17.955 15.795 3.532 -3.329 -0.483 C12 B3W 17 B3W CL8 CL8 CL 0 0 N N N 31.985 22.703 7.598 -4.832 -2.204 0.101 CL8 B3W 18 B3W H4 H4 H 0 1 N N N 29.363 19.967 14.404 1.329 1.932 1.382 H4 B3W 19 B3W H221 H221 H 0 0 N N N 29.110 22.561 14.004 1.090 -0.533 0.189 H221 B3W 20 B3W H222 H222 H 0 0 N N N 28.126 21.843 12.684 1.789 0.499 -1.081 H222 B3W 21 B3W H211 H211 H 0 0 N N N 27.714 21.624 15.709 3.648 1.113 0.441 H211 B3W 22 B3W H212 H212 H 0 0 N N N 26.563 22.189 14.451 2.948 0.081 1.712 H212 B3W 23 B3W H161 H161 H 0 0 N N N 25.801 19.460 12.744 5.227 -0.767 1.539 H161 B3W 24 B3W H162 H162 H 0 0 N N N 24.821 19.349 14.245 5.561 -1.982 0.281 H162 B3W 25 B3W H111 H111 H 0 0 N N N 27.215 19.933 16.638 3.279 -2.444 1.465 H111 B3W 26 B3W H112 H112 H 0 0 N N N 25.646 19.227 16.121 1.979 -2.064 0.310 H112 B3W 27 B3W H201 H201 H 0 0 N N N 24.051 21.229 12.806 7.005 -0.043 -0.087 H201 B3W 28 B3W H202 H202 H 0 0 N N N 24.715 21.838 14.360 5.791 -0.113 -1.387 H202 B3W 29 B3W H203 H203 H 0 0 N N N 25.696 21.948 12.859 5.602 1.051 -0.053 H203 B3W 30 B3W H6 H6 H 0 1 N N N 28.346 21.617 10.620 -2.376 1.628 1.764 H6 B3W 31 B3W H10 H10 H 0 1 N N N 31.977 19.403 11.073 -1.043 0.011 -1.951 H10 B3W 32 B3W H7 H7 H 0 1 N N N 29.357 22.900 8.758 -4.149 -0.078 1.871 H7 B3W 33 B3W H9 H9 H 0 1 N N N 32.997 20.670 9.229 -2.807 -1.702 -1.840 H9 B3W 34 B3W H121 H121 H 0 0 N N N 27.257 17.456 16.771 3.031 -4.256 -0.202 H121 B3W 35 B3W H122 H122 H 0 0 N N N 26.850 17.353 15.024 3.294 -3.087 -1.519 H122 B3W 36 B3W H123 H123 H 0 0 N N N 28.419 18.059 15.541 4.609 -3.451 -0.376 H123 B3W 37 # 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 B3W O1 S1 DOUB N N 1 B3W S1 O2 DOUB N N 2 B3W S1 N4 SING N N 3 B3W S1 C5 SING N N 4 B3W N4 C22 SING N N 5 B3W C22 C21 SING N N 6 B3W C21 N17 SING N N 7 B3W N17 C16 SING N N 8 B3W N17 C11 SING N N 9 B3W C16 C20 SING N N 10 B3W C5 C6 DOUB Y N 11 B3W C5 C10 SING Y N 12 B3W C6 C7 SING Y N 13 B3W C7 C8 DOUB Y N 14 B3W C8 C9 SING Y N 15 B3W C8 CL8 SING N N 16 B3W C9 C10 DOUB Y N 17 B3W C11 C12 SING N N 18 B3W N4 H4 SING N N 19 B3W C22 H221 SING N N 20 B3W C22 H222 SING N N 21 B3W C21 H211 SING N N 22 B3W C21 H212 SING N N 23 B3W C16 H161 SING N N 24 B3W C16 H162 SING N N 25 B3W C11 H111 SING N N 26 B3W C11 H112 SING N N 27 B3W C20 H201 SING N N 28 B3W C20 H202 SING N N 29 B3W C20 H203 SING N N 30 B3W C6 H6 SING N N 31 B3W C10 H10 SING N N 32 B3W C7 H7 SING N N 33 B3W C9 H9 SING N N 34 B3W C12 H121 SING N N 35 B3W C12 H122 SING N N 36 B3W C12 H123 SING N N 37 # 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 B3W SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(Cl)cc1)NCCN(CC)CC" B3W InChI InChI 1.03 "InChI=1S/C12H19ClN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3" B3W InChIKey InChI 1.03 KVQQWVRVJDYYMC-UHFFFAOYSA-N B3W SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)cc1" B3W SMILES CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)cc1" B3W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Cl" B3W SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Cl" # 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 B3W "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide" B3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B3W "Create component" 2012-08-24 EBI B3W "Initial release" 2013-09-04 RCSB B3W "Modify descriptor" 2014-09-05 RCSB #