data_18J # _chem_comp.id 18J _chem_comp.name "N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 331.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 18J _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 4HJS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 18J C2 C2 C 0 1 Y N N 0.332 -0.053 -10.139 -6.148 0.009 0.289 C2 18J 1 18J C3 C3 C 0 1 Y N N -0.284 1.073 -9.605 -5.593 -1.263 0.239 C3 18J 2 18J C4 C4 C 0 1 Y N N -0.707 1.088 -8.291 -4.236 -1.418 0.054 C4 18J 3 18J C5 C5 C 0 1 Y N N -0.421 0.028 -7.460 -3.418 -0.292 -0.083 C5 18J 4 18J C6 C6 C 0 1 Y N N 0.243 -1.075 -7.969 -3.982 0.986 -0.032 C6 18J 5 18J C7 C7 C 0 1 Y N N 0.641 -1.110 -9.303 -5.340 1.131 0.153 C7 18J 6 18J C8 C8 C 0 1 N N N 1.392 -2.300 -9.845 -5.949 2.508 0.207 C8 18J 7 18J C25 C25 C 0 1 N N N -4.589 -0.854 1.121 6.131 0.757 2.459 C25 18J 8 18J C24 C24 C 0 1 N N N -5.000 0.587 0.719 5.194 0.982 1.271 C24 18J 9 18J S21 S21 S 0 1 N N N -3.648 1.570 0.654 5.340 -0.407 0.113 S21 18J 10 18J O23 O23 O 0 1 N N N -3.117 1.798 1.972 6.647 -0.460 -0.440 O23 18J 11 18J O22 O22 O 0 1 N N N -3.944 2.802 -0.025 4.723 -1.570 0.650 O22 18J 12 18J N20 N20 N 0 1 N N N -2.752 0.622 -0.205 4.373 0.015 -1.163 N20 18J 13 18J C17 C17 C 0 1 Y N N -2.549 0.826 -1.509 2.999 0.168 -0.977 C17 18J 14 18J C18 C18 C 0 1 Y N N -2.941 1.996 -2.166 2.442 1.441 -0.928 C18 18J 15 18J C19 C19 C 0 1 Y N N -2.622 2.142 -3.520 1.085 1.595 -0.745 C19 18J 16 18J C14 C14 C 0 1 Y N N -1.925 1.121 -4.170 0.268 0.470 -0.608 C14 18J 17 18J C15 C15 C 0 1 Y N N -1.550 -0.021 -3.496 0.831 -0.809 -0.657 C15 18J 18 18J C16 C16 C 0 1 Y N N -1.867 -0.165 -2.171 2.188 -0.955 -0.846 C16 18J 19 18J C12 C12 C 0 1 N N N -1.531 1.148 -5.591 -1.183 0.630 -0.411 C12 18J 20 18J C11 C11 C 0 1 N N N -0.866 0.087 -6.053 -1.967 -0.453 -0.279 C11 18J 21 18J O1 O1 O 0 1 N N N 0.684 0.022 -11.444 -7.487 0.157 0.465 O1 18J 22 18J C10 C10 C 0 1 N N N -0.673 2.275 -10.422 -6.475 -2.475 0.387 C10 18J 23 18J H1 H1 H 0 1 N N N -1.264 1.933 -7.914 -3.805 -2.407 0.017 H1 18J 24 18J H2 H2 H 0 1 N N N 0.454 -1.916 -7.325 -3.354 1.858 -0.138 H2 18J 25 18J H3 H3 H 0 1 N N N 2.473 -2.137 -9.727 -5.955 2.862 1.238 H3 18J 26 18J H4 H4 H 0 1 N N N 1.095 -3.204 -9.292 -5.361 3.190 -0.408 H4 18J 27 18J H5 H5 H 0 1 N N N 1.155 -2.428 -10.911 -6.971 2.469 -0.170 H5 18J 28 18J H6 H6 H 0 1 N N N -5.483 -1.493 1.161 7.159 0.687 2.103 H6 18J 29 18J H7 H7 H 0 1 N N N -3.885 -1.255 0.377 6.044 1.591 3.154 H7 18J 30 18J H8 H8 H 0 1 N N N -4.107 -0.835 2.110 5.859 -0.169 2.966 H8 18J 31 18J H9 H9 H 0 1 N N N -5.705 0.986 1.463 4.166 1.052 1.627 H9 18J 32 18J H10 H10 H 0 1 N N N -5.483 0.566 -0.269 5.467 1.908 0.764 H10 18J 33 18J H11 H11 H 0 1 N N N -3.153 -0.291 -0.124 4.762 0.157 -2.040 H11 18J 34 18J H12 H12 H 0 1 N N N -3.479 2.771 -1.639 3.074 2.310 -1.034 H12 18J 35 18J H13 H13 H 0 1 N N N -2.911 3.034 -4.056 0.654 2.585 -0.707 H13 18J 36 18J H14 H14 H 0 1 N N N -1.008 -0.800 -4.011 0.203 -1.681 -0.551 H14 18J 37 18J H15 H15 H 0 1 N N N -1.579 -1.063 -1.644 2.624 -1.942 -0.885 H15 18J 38 18J H16 H16 H 0 1 N N N -1.769 1.987 -6.228 -1.617 1.618 -0.373 H16 18J 39 18J H17 H17 H 0 1 N N N -0.651 -0.738 -5.390 -1.533 -1.441 -0.318 H17 18J 40 18J H18 H18 H 0 1 N N N 1.094 -0.793 -11.709 -7.757 0.217 1.392 H18 18J 41 18J H19 H19 H 0 1 N N N -1.670 2.115 -10.859 -6.829 -2.789 -0.595 H19 18J 42 18J H20 H20 H 0 1 N N N -0.694 3.166 -9.777 -5.907 -3.285 0.844 H20 18J 43 18J H21 H21 H 0 1 N N N 0.061 2.423 -11.228 -7.329 -2.228 1.019 H21 18J 44 # # 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 18J O1 C2 SING N N 1 18J C10 C3 SING N N 2 18J C2 C3 DOUB Y N 3 18J C2 C7 SING Y N 4 18J C8 C7 SING N N 5 18J C3 C4 SING Y N 6 18J C7 C6 DOUB Y N 7 18J C4 C5 DOUB Y N 8 18J C6 C5 SING Y N 9 18J C5 C11 SING N N 10 18J C11 C12 DOUB N E 11 18J C12 C14 SING N N 12 18J C14 C19 DOUB Y N 13 18J C14 C15 SING Y N 14 18J C19 C18 SING Y N 15 18J C15 C16 DOUB Y N 16 18J C16 C17 SING Y N 17 18J C18 C17 DOUB Y N 18 18J C17 N20 SING N N 19 18J N20 S21 SING N N 20 18J O22 S21 DOUB N N 21 18J S21 C24 SING N N 22 18J S21 O23 DOUB N N 23 18J C24 C25 SING N N 24 18J C4 H1 SING N N 25 18J C6 H2 SING N N 26 18J C8 H3 SING N N 27 18J C8 H4 SING N N 28 18J C8 H5 SING N N 29 18J C25 H6 SING N N 30 18J C25 H7 SING N N 31 18J C25 H8 SING N N 32 18J C24 H9 SING N N 33 18J C24 H10 SING N N 34 18J N20 H11 SING N N 35 18J C18 H12 SING N N 36 18J C19 H13 SING N N 37 18J C15 H14 SING N N 38 18J C16 H15 SING N N 39 18J C12 H16 SING N N 40 18J C11 H17 SING N N 41 18J O1 H18 SING N N 42 18J C10 H19 SING N N 43 18J C10 H20 SING N N 44 18J C10 H21 SING N N 45 # # 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 18J SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC" 18J InChI InChI 1.03 "InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+" 18J InChIKey InChI 1.03 ORNLONLBPQOYPF-AATRIKPKSA-N 18J SMILES_CANONICAL CACTVS 3.370 "CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2" 18J SMILES CACTVS 3.370 "CC[S](=O)(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2" 18J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C" 18J SMILES "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C" # # 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 18J "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide" 18J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]phenyl]ethanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 18J "Create component" 2012-11-01 RCSB 18J "Initial release" 2013-12-04 RCSB 18J "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 18J _pdbx_chem_comp_synonyms.name "(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##