data_E18 # _chem_comp.id E18 _chem_comp.name "2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 318.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E18 _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 2WXD _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 E18 O20 O20 O 0 1 N N N 48.425 115.621 46.735 -2.767 -3.552 0.312 O20 E18 1 E18 S19 S19 S 0 1 N N N 47.904 116.928 46.721 -2.700 -2.142 0.151 S19 E18 2 E18 O21 O21 O 0 1 N N N 46.511 116.975 46.167 -3.355 -1.830 -1.187 O21 E18 3 E18 O22 O22 O 0 1 N N N 48.718 117.904 45.991 -3.247 -1.225 1.089 O22 E18 4 E18 O18 O18 O 0 1 N N N 47.743 117.664 48.160 -1.224 -1.794 0.022 O18 E18 5 E18 N17 N17 N 0 1 N N N 46.893 118.725 48.207 -0.955 -0.404 0.045 N17 E18 6 E18 C13 C13 C 0 1 N N N 47.064 119.601 49.103 0.261 0.021 -0.057 C13 E18 7 E18 S1 S1 S 0 1 N N N 48.391 119.370 50.193 1.597 -1.128 -0.086 S1 E18 8 E18 C1 C1 C 0 1 N N N 48.293 119.860 51.944 2.998 0.018 -0.072 C1 E18 9 E18 C2 C2 C 0 1 N N N 47.781 121.284 52.128 4.302 -0.770 -0.209 C2 E18 10 E18 N18 N18 N 0 1 N N N 48.401 122.220 53.118 5.439 0.160 -0.198 N18 E18 11 E18 C20 C20 C 0 1 N N N 48.314 121.768 54.540 5.565 0.822 1.108 C20 E18 12 E18 C19 C19 C 0 1 N N N 47.623 123.476 53.024 6.686 -0.527 -0.562 C19 E18 13 E18 CB CB C 0 1 N N N 46.010 120.723 48.976 0.538 1.500 -0.150 CB E18 14 E18 CG CG C 0 1 Y N N 46.572 121.973 48.390 -0.764 2.258 -0.103 CG E18 15 E18 CD2 CD2 C 0 1 Y N N 46.456 123.207 49.001 -1.283 2.666 1.112 CD2 E18 16 E18 CE2 CE2 C 0 1 Y N N 47.116 124.301 48.557 -2.477 3.361 1.155 CE2 E18 17 E18 CZ CZ C 0 1 Y N N 47.914 124.181 47.423 -3.152 3.649 -0.017 CZ E18 18 E18 CE1 CE1 C 0 1 Y N N 48.062 122.962 46.828 -2.633 3.241 -1.231 CE1 E18 19 E18 CD1 CD1 C 0 1 Y N N 47.434 121.821 47.312 -1.437 2.550 -1.275 CD1 E18 20 E18 H21 H21 H 0 1 N N N 45.886 116.985 46.882 -4.303 -2.017 -1.214 H21 E18 21 E18 HB1C HB1C H 0 0 N N N 45.199 120.367 48.324 1.166 1.806 0.686 HB1C E18 22 E18 HB2C HB2C H 0 0 N N N 45.649 120.960 49.988 1.050 1.715 -1.088 HB2C E18 23 E18 H11C H11C H 0 0 N N N 47.604 119.174 52.459 2.906 0.715 -0.905 H11C E18 24 E18 H12C H12C H 0 0 N N N 49.310 119.814 52.361 3.004 0.572 0.866 H12C E18 25 E18 H21C H21C H 0 0 N N N 47.899 121.770 51.148 4.395 -1.467 0.624 H21C E18 26 E18 H22C H22C H 0 0 N N N 46.773 121.128 52.540 4.296 -1.324 -1.147 H22C E18 27 E18 H201 H201 H 0 0 N N N 48.293 120.669 54.575 5.721 0.071 1.883 H201 E18 28 E18 H202 H202 H 0 0 N N N 49.189 122.136 55.096 6.415 1.505 1.089 H202 E18 29 E18 H203 H203 H 0 0 N N N 47.396 122.167 54.996 4.655 1.381 1.321 H203 E18 30 E18 H191 H191 H 0 0 N N N 47.430 123.865 54.035 6.589 -0.949 -1.562 H191 E18 31 E18 H192 H192 H 0 0 N N N 48.195 124.219 52.448 7.511 0.184 -0.545 H192 E18 32 E18 H193 H193 H 0 0 N N N 46.666 123.277 52.519 6.881 -1.327 0.152 H193 E18 33 E18 HD2 HD2 H 0 1 N N N 45.815 123.301 49.865 -0.755 2.441 2.027 HD2 E18 34 E18 HD1 HD1 H 0 1 N N N 47.610 120.853 46.867 -1.029 2.235 -2.224 HD1 E18 35 E18 HE2 HE2 H 0 1 N N N 47.026 125.247 49.071 -2.882 3.680 2.104 HE2 E18 36 E18 HZ HZ H 0 1 N N N 48.413 125.048 47.016 -4.085 4.192 0.017 HZ E18 37 E18 HE1 HE1 H 0 1 N N N 48.688 122.881 45.952 -3.160 3.466 -2.147 HE1 E18 38 # 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 E18 O20 S19 DOUB N N 1 E18 S19 O21 SING N N 2 E18 S19 O22 DOUB N N 3 E18 S19 O18 SING N N 4 E18 O18 N17 SING N N 5 E18 N17 C13 DOUB N N 6 E18 C13 S1 SING N Z 7 E18 C13 CB SING N N 8 E18 S1 C1 SING N N 9 E18 C1 C2 SING N N 10 E18 C2 N18 SING N N 11 E18 N18 C20 SING N N 12 E18 N18 C19 SING N N 13 E18 CB CG SING N N 14 E18 CG CD2 SING Y N 15 E18 CG CD1 DOUB Y N 16 E18 CD2 CE2 DOUB Y N 17 E18 CE2 CZ SING Y N 18 E18 CZ CE1 DOUB Y N 19 E18 CE1 CD1 SING Y N 20 E18 O21 H21 SING N N 21 E18 CB HB1C SING N N 22 E18 CB HB2C SING N N 23 E18 C1 H11C SING N N 24 E18 C1 H12C SING N N 25 E18 C2 H21C SING N N 26 E18 C2 H22C SING N N 27 E18 C20 H201 SING N N 28 E18 C20 H202 SING N N 29 E18 C20 H203 SING N N 30 E18 C19 H191 SING N N 31 E18 C19 H192 SING N N 32 E18 C19 H193 SING N N 33 E18 CD2 HD2 SING N N 34 E18 CD1 HD1 SING N N 35 E18 CE2 HE2 SING N N 36 E18 CZ HZ SING N N 37 E18 CE1 HE1 SING N N 38 # 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 E18 SMILES ACDLabs 10.04 "O=S(=O)(O)O\N=C(/SCCN(C)C)Cc1ccccc1" E18 SMILES_CANONICAL CACTVS 3.352 "CN(C)CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O" E18 SMILES CACTVS 3.352 "CN(C)CCSC(Cc1ccccc1)=NO[S](O)(=O)=O" E18 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1" E18 SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)CCSC(=NOS(=O)(=O)O)Cc1ccccc1" E18 InChI InChI 1.03 "InChI=1S/C12H18N2O4S2/c1-14(2)8-9-19-12(13-18-20(15,16)17)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16,17)/b13-12-" E18 InChIKey InChI 1.03 AJWBDCAFLSUABV-SEYXRHQNSA-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 E18 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(dimethylamino)ethyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate" E18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[[1-(2-dimethylaminoethylsulfanyl)-2-phenyl-ethylidene]amino] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E18 "Create component" 2009-11-09 EBI E18 "Modify aromatic_flag" 2011-06-04 RCSB E18 "Modify descriptor" 2011-06-04 RCSB #