data_GEH # _chem_comp.id GEH _chem_comp.name "2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-13 _chem_comp.pdbx_modified_date 2019-02-22 _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 273.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GEH _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 6HMT _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 GEH C02 C1 C 0 1 Y N N 18.404 21.901 2.602 -3.452 0.973 0.037 C02 GEH 1 GEH C03 C2 C 0 1 Y N N 17.214 22.541 2.308 -2.173 1.047 0.561 C03 GEH 2 GEH O06 O1 O 0 1 N N N 15.705 20.221 -0.021 -0.848 -2.194 -0.426 O06 GEH 3 GEH C07 C3 C 0 1 N N N 15.490 18.848 -0.359 0.416 -2.096 0.232 C07 GEH 4 GEH C08 C4 C 0 1 N N N 16.613 18.314 -1.218 1.155 -0.886 -0.277 C08 GEH 5 GEH C11 C5 C 0 1 N N N 19.688 18.386 -2.132 4.451 0.690 0.416 C11 GEH 6 GEH O13 O2 O 0 1 N N N 16.794 17.113 -1.330 0.649 -0.176 -1.120 O13 GEH 7 GEH C14 C6 C 0 1 N N N 14.211 18.788 -1.178 0.197 -1.963 1.740 C14 GEH 8 GEH C04 C7 C 0 1 Y N N 16.334 21.947 1.428 -1.300 -0.012 0.407 C04 GEH 9 GEH C05 C8 C 0 1 Y N N 16.639 20.721 0.857 -1.706 -1.151 -0.273 C05 GEH 10 GEH C10 C9 C 0 1 N N N 18.381 18.798 -2.805 3.098 0.586 -0.289 C10 GEH 11 GEH C15 C10 C 0 1 N N N 15.311 17.997 0.898 1.239 -3.354 -0.054 C15 GEH 12 GEH C16 C11 C 0 1 Y N N 17.850 20.082 1.157 -2.988 -1.223 -0.798 C16 GEH 13 GEH C17 C12 C 0 1 Y N N 18.738 20.676 2.041 -3.860 -0.164 -0.637 C17 GEH 14 GEH N09 N1 N 0 1 N N N 17.372 19.207 -1.846 2.379 -0.591 0.206 N09 GEH 15 GEH S12 S1 S 0 1 N N N 20.632 19.825 -1.558 5.341 2.147 -0.197 S12 GEH 16 GEH CL1 CL1 CL 0 0 N N N 19.536 22.680 3.727 -4.547 2.306 0.232 CL1 GEH 17 GEH H1 H1 H 0 1 N N N 16.977 23.492 2.761 -1.858 1.934 1.091 H1 GEH 18 GEH H2 H2 H 0 1 N N N 19.457 17.744 -1.269 4.295 0.785 1.491 H2 GEH 19 GEH H3 H3 H 0 1 N N N 20.299 17.824 -2.854 5.038 -0.206 0.212 H3 GEH 20 GEH H4 H4 H 0 1 N N N 13.372 19.171 -0.578 -0.202 -2.898 2.134 H4 GEH 21 GEH H5 H5 H 0 1 N N N 14.326 19.403 -2.083 1.145 -1.738 2.227 H5 GEH 22 GEH H6 H6 H 0 1 N N N 14.009 17.746 -1.466 -0.511 -1.156 1.935 H6 GEH 23 GEH H7 H7 H 0 1 N N N 15.404 22.438 1.183 -0.302 0.046 0.816 H7 GEH 24 GEH H8 H8 H 0 1 N N N 18.583 19.638 -3.486 2.511 1.482 -0.085 H8 GEH 25 GEH H9 H9 H 0 1 N N N 17.996 17.944 -3.381 3.254 0.491 -1.364 H9 GEH 26 GEH H10 H10 H 0 1 N N N 14.489 18.406 1.504 1.467 -3.404 -1.119 H10 GEH 27 GEH H11 H11 H 0 1 N N N 15.074 16.962 0.609 2.168 -3.318 0.515 H11 GEH 28 GEH H12 H12 H 0 1 N N N 16.241 18.010 1.485 0.668 -4.236 0.237 H12 GEH 29 GEH H13 H13 H 0 1 N N N 18.090 19.132 0.702 -3.306 -2.109 -1.329 H13 GEH 30 GEH H14 H14 H 0 1 N N N 19.672 20.194 2.289 -4.859 -0.220 -1.045 H14 GEH 31 GEH H15 H15 H 0 1 N N N 17.245 20.180 -1.653 2.784 -1.158 0.881 H15 GEH 32 GEH H16 H16 H 0 1 N N N 21.681 19.267 -1.030 6.492 2.113 0.498 H16 GEH 33 # # 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 GEH C10 C11 SING N N 1 GEH C10 N09 SING N N 2 GEH C11 S12 SING N N 3 GEH N09 C08 SING N N 4 GEH O13 C08 DOUB N N 5 GEH C08 C07 SING N N 6 GEH C14 C07 SING N N 7 GEH C07 O06 SING N N 8 GEH C07 C15 SING N N 9 GEH O06 C05 SING N N 10 GEH C05 C16 DOUB Y N 11 GEH C05 C04 SING Y N 12 GEH C16 C17 SING Y N 13 GEH C04 C03 DOUB Y N 14 GEH C17 C02 DOUB Y N 15 GEH C03 C02 SING Y N 16 GEH C02 CL1 SING N N 17 GEH C03 H1 SING N N 18 GEH C11 H2 SING N N 19 GEH C11 H3 SING N N 20 GEH C14 H4 SING N N 21 GEH C14 H5 SING N N 22 GEH C14 H6 SING N N 23 GEH C04 H7 SING N N 24 GEH C10 H8 SING N N 25 GEH C10 H9 SING N N 26 GEH C15 H10 SING N N 27 GEH C15 H11 SING N N 28 GEH C15 H12 SING N N 29 GEH C16 H13 SING N N 30 GEH C17 H14 SING N N 31 GEH N09 H15 SING N N 32 GEH S12 H16 SING N N 33 # # 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 GEH InChI InChI 1.03 "InChI=1S/C12H16ClNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)" GEH InChIKey InChI 1.03 NDZCOUBEYALMJI-UHFFFAOYSA-N GEH SMILES_CANONICAL CACTVS 3.385 "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS" GEH SMILES CACTVS 3.385 "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS" GEH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCS)Oc1ccc(cc1)Cl" GEH SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCS)Oc1ccc(cc1)Cl" # _pdbx_chem_comp_identifier.comp_id GEH _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 "2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GEH "Create component" 2018-09-13 EBI GEH "Initial release" 2019-02-27 RCSB ##