data_B3V # _chem_comp.id B3V _chem_comp.name "N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N2 O3 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 286.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B3V _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 4B83 _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 B3V N1 N1 N 0 1 N N N 14.393 26.740 -44.253 0.715 -1.347 -0.648 N1 B3V 1 B3V O1 O1 O 0 1 N N N 12.019 26.129 -44.832 -1.253 -2.834 -0.727 O1 B3V 2 B3V S1 S1 S 0 1 N N N 13.055 25.831 -43.919 -0.604 -1.936 0.163 S1 B3V 3 B3V C2 C2 C 0 1 N N N 11.420 21.814 -46.709 -5.363 2.137 -1.019 C2 B3V 4 B3V N2 N2 N 0 1 N N N 15.927 28.839 -45.578 3.776 0.730 -0.140 N2 B3V 5 B3V O2 O2 O 0 1 N N N 12.869 26.105 -42.532 -0.145 -2.316 1.453 O2 B3V 6 B3V C5 C5 C 0 1 Y N N 14.156 21.466 -44.389 -3.451 1.530 0.794 C5 B3V 7 B3V C6 C6 C 0 1 Y N N 13.023 21.985 -44.968 -3.549 0.753 -0.351 C6 B3V 8 B3V C7 C7 C 0 1 Y N N 12.638 23.338 -44.851 -2.677 -0.309 -0.543 C7 B3V 9 B3V C11 C11 C 0 1 N N N 16.374 27.393 -45.546 2.901 -0.260 -0.783 C11 B3V 10 B3V C8 C8 C 0 1 Y N N 13.464 24.213 -44.101 -1.712 -0.589 0.406 C8 B3V 11 B3V C9 C9 C 0 1 Y N N 14.609 23.662 -43.514 -1.617 0.188 1.546 C9 B3V 12 B3V C10 C10 C 0 1 Y N N 14.967 22.329 -43.645 -2.485 1.246 1.739 C10 B3V 13 B3V C13 C13 C 0 1 N N N 15.097 26.545 -45.527 1.587 -0.359 -0.007 C13 B3V 14 B3V C16 C16 C 0 1 N N N 15.013 30.603 -44.073 5.869 -0.540 -0.167 C16 B3V 15 B3V C17 C17 C 0 1 N N N 16.070 29.510 -44.227 5.130 0.685 -0.709 C17 B3V 16 B3V O06 O06 O 0 1 N N N 12.180 21.146 -45.720 -4.499 1.030 -1.283 O06 B3V 17 B3V C19 C19 C 0 1 N N N 16.674 29.607 -46.629 3.207 2.081 -0.244 C19 B3V 18 B3V C20 C20 C 0 1 N N N 18.094 29.921 -46.141 3.908 3.008 0.751 C20 B3V 19 B3V H1 H1 H 0 1 N N N 14.110 27.698 -44.220 0.912 -1.658 -1.545 H1 B3V 20 B3V H131 H131 H 0 0 N N N 15.361 25.483 -45.640 1.093 0.613 -0.003 H131 B3V 21 B3V H132 H132 H 0 0 N N N 14.443 26.850 -46.357 1.792 -0.666 1.018 H132 B3V 22 B3V H21C H21C H 0 0 N N N 10.794 21.086 -47.245 -5.906 1.961 -0.090 H21C B3V 23 B3V H22C H22C H 0 0 N N N 10.778 22.568 -46.231 -4.770 3.047 -0.926 H22C B3V 24 B3V H23C H23C H 0 0 N N N 12.098 22.308 -47.421 -6.072 2.248 -1.839 H23C B3V 25 B3V H111 H111 H 0 0 N N N 16.972 27.160 -46.439 2.696 0.047 -1.808 H111 B3V 26 B3V H112 H112 H 0 0 N N N 16.972 27.200 -44.643 3.395 -1.232 -0.787 H112 B3V 27 B3V H171 H171 H 0 0 N N N 15.938 28.761 -43.432 5.066 0.619 -1.795 H171 B3V 28 B3V H172 H172 H 0 0 N N N 17.072 29.958 -44.147 5.671 1.589 -0.431 H172 B3V 29 B3V H191 H191 H 0 0 N N N 16.730 29.006 -47.549 3.350 2.459 -1.256 H191 B3V 30 B3V H192 H192 H 0 0 N N N 16.144 30.548 -46.838 2.141 2.044 -0.017 H192 B3V 31 B3V H5 H5 H 0 1 N N N 14.412 20.423 -44.505 -4.126 2.360 0.943 H5 B3V 32 B3V H10 H10 H 0 1 N N N 15.867 21.959 -43.175 -2.408 1.851 2.631 H10 B3V 33 B3V H7 H7 H 0 1 N N N 11.735 23.698 -45.322 -2.752 -0.916 -1.433 H7 B3V 34 B3V H9 H9 H 0 1 N N N 15.246 24.308 -42.929 -0.862 -0.033 2.286 H9 B3V 35 B3V H161 H161 H 0 0 N N N 15.124 31.085 -43.090 5.383 -1.447 -0.526 H161 B3V 36 B3V H162 H162 H 0 0 N N N 15.144 31.354 -44.866 6.904 -0.521 -0.510 H162 B3V 37 B3V H163 H163 H 0 0 N N N 14.011 30.157 -44.152 5.848 -0.524 0.923 H163 B3V 38 B3V H201 H201 H 0 0 N N N 18.633 30.484 -46.917 3.752 2.638 1.764 H201 B3V 39 B3V H202 H202 H 0 0 N N N 18.041 30.523 -45.222 4.976 3.033 0.534 H202 B3V 40 B3V H203 H203 H 0 0 N N N 18.626 28.981 -45.933 3.496 4.013 0.664 H203 B3V 41 # 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 B3V N1 S1 SING N N 1 B3V N1 C13 SING N N 2 B3V O1 S1 DOUB N N 3 B3V S1 O2 DOUB N N 4 B3V S1 C8 SING N N 5 B3V C2 O06 SING N N 6 B3V N2 C11 SING N N 7 B3V N2 C17 SING N N 8 B3V N2 C19 SING N N 9 B3V C5 C6 SING Y N 10 B3V C5 C10 DOUB Y N 11 B3V C6 C7 DOUB Y N 12 B3V C6 O06 SING N N 13 B3V C7 C8 SING Y N 14 B3V C8 C9 DOUB Y N 15 B3V C9 C10 SING Y N 16 B3V C13 C11 SING N N 17 B3V C16 C17 SING N N 18 B3V C19 C20 SING N N 19 B3V N1 H1 SING N N 20 B3V C13 H131 SING N N 21 B3V C13 H132 SING N N 22 B3V C2 H21C SING N N 23 B3V C2 H22C SING N N 24 B3V C2 H23C SING N N 25 B3V C11 H111 SING N N 26 B3V C11 H112 SING N N 27 B3V C17 H171 SING N N 28 B3V C17 H172 SING N N 29 B3V C19 H191 SING N N 30 B3V C19 H192 SING N N 31 B3V C5 H5 SING N N 32 B3V C10 H10 SING N N 33 B3V C7 H7 SING N N 34 B3V C9 H9 SING N N 35 B3V C16 H161 SING N N 36 B3V C16 H162 SING N N 37 B3V C16 H163 SING N N 38 B3V C20 H201 SING N N 39 B3V C20 H202 SING N N 40 B3V C20 H203 SING N N 41 # 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 B3V SMILES ACDLabs 12.01 "O=S(=O)(NCCN(CC)CC)c1cc(OC)ccc1" B3V InChI InChI 1.03 "InChI=1S/C13H22N2O3S/c1-4-15(5-2)10-9-14-19(16,17)13-8-6-7-12(11-13)18-3/h6-8,11,14H,4-5,9-10H2,1-3H3" B3V InChIKey InChI 1.03 UWYTYLDQZQFXBP-UHFFFAOYSA-N B3V SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1cccc(OC)c1" B3V SMILES CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1cccc(OC)c1" B3V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1cccc(c1)OC" B3V SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1cccc(c1)OC" # 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 B3V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(diethylamino)ethyl]-3-methoxybenzenesulfonamide" B3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-(diethylamino)ethyl]-3-methoxy-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 B3V "Create component" 2012-08-24 EBI B3V "Initial release" 2013-09-04 RCSB B3V "Modify descriptor" 2014-09-05 RCSB #