data_TWS # _chem_comp.id TWS _chem_comp.name "N-hydroxy-4-{[3-(2-hydroxyethyl)-1H-indol-1-yl]methyl}benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-02 _chem_comp.pdbx_modified_date 2020-07-17 _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 310.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWS _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 6WDX _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 TWS C10 C1 C 0 1 Y N N 63.961 109.707 276.427 2.885 -1.188 0.364 C10 TWS 1 TWS C13 C2 C 0 1 Y N N 64.688 109.246 279.081 1.659 1.146 1.228 C13 TWS 2 TWS C20 C3 C 0 1 Y N N 70.121 108.248 274.711 -3.569 -1.451 -1.295 C20 TWS 3 TWS C21 C4 C 0 1 Y N N 70.015 106.827 274.806 -3.275 -2.785 -1.308 C21 TWS 4 TWS C22 C5 C 0 1 Y N N 69.225 106.273 275.828 -2.286 -3.297 -0.478 C22 TWS 5 TWS C02 C6 C 0 1 N N N 70.290 111.297 273.435 -5.183 1.863 -0.093 C02 TWS 6 TWS C03 C7 C 0 1 N N N 70.044 111.603 274.945 -3.843 1.844 -0.831 C03 TWS 7 TWS C04 C8 C 0 1 Y N N 69.358 110.506 275.791 -2.924 0.845 -0.176 C04 TWS 8 TWS C05 C9 C 0 1 Y N N 68.520 110.757 276.905 -2.000 1.105 0.762 C05 TWS 9 TWS C07 C10 C 0 1 N N N 67.199 109.543 278.565 -0.290 -0.146 2.117 C07 TWS 10 TWS C08 C11 C 0 1 Y N N 65.700 109.510 278.138 1.048 -0.079 1.428 C08 TWS 11 TWS C09 C12 C 0 1 Y N N 65.302 109.749 276.785 1.660 -1.243 0.997 C09 TWS 12 TWS C11 C13 C 0 1 Y N N 62.951 109.429 277.369 3.507 0.044 0.159 C11 TWS 13 TWS C12 C14 C 0 1 Y N N 63.359 109.204 278.731 2.884 1.214 0.597 C12 TWS 14 TWS C14 C15 C 0 1 N N N 61.400 109.353 276.958 4.819 0.110 -0.518 C14 TWS 15 TWS C18 C16 C 0 1 Y N N 68.650 108.572 276.653 -1.868 -1.109 0.401 C18 TWS 16 TWS C19 C17 C 0 1 Y N N 69.435 109.113 275.638 -2.871 -0.595 -0.441 C19 TWS 17 TWS C23 C18 C 0 1 Y N N 68.552 107.116 276.742 -1.585 -2.471 0.372 C23 TWS 18 TWS N06 N1 N 0 1 Y N N 68.098 109.622 277.411 -1.359 -0.050 1.119 N06 TWS 19 TWS N16 N2 N 0 1 N N N 60.457 108.558 277.785 5.417 1.302 -0.714 N16 TWS 20 TWS O01 O1 O 0 1 N N N 69.586 112.256 272.623 -6.054 2.811 -0.714 O01 TWS 21 TWS O15 O2 O 0 1 N N N 60.990 109.867 276.005 5.359 -0.910 -0.897 O15 TWS 22 TWS O17 O3 O 0 1 N N N 59.071 108.422 277.494 6.674 1.365 -1.363 O17 TWS 23 TWS H1 H1 H 0 1 N N N 63.685 109.892 275.399 3.363 -2.098 0.032 H1 TWS 24 TWS H2 H2 H 0 1 N N N 64.964 109.071 280.110 1.176 2.051 1.567 H2 TWS 25 TWS H3 H3 H 0 1 N N N 70.727 108.683 273.930 -4.336 -1.059 -1.946 H3 TWS 26 TWS H4 H4 H 0 1 N N N 70.533 106.189 274.105 -3.816 -3.447 -1.968 H4 TWS 27 TWS H5 H5 H 0 1 N N N 69.132 105.201 275.915 -2.065 -4.354 -0.500 H5 TWS 28 TWS H6 H6 H 0 1 N N N 69.926 110.285 273.203 -5.635 0.873 -0.135 H6 TWS 29 TWS H7 H7 H 0 1 N N N 71.367 111.358 273.221 -5.022 2.146 0.947 H7 TWS 30 TWS H8 H8 H 0 1 N N N 71.022 111.810 275.403 -4.004 1.561 -1.871 H8 TWS 31 TWS H9 H9 H 0 1 N N N 69.415 112.504 275.001 -3.391 2.835 -0.789 H9 TWS 32 TWS H10 H10 H 0 1 N N N 68.266 111.737 277.282 -1.793 2.082 1.174 H10 TWS 33 TWS H11 H11 H 0 1 N N N 67.427 108.628 279.131 -0.377 -1.092 2.652 H11 TWS 34 TWS H12 H12 H 0 1 N N N 67.366 110.421 279.206 -0.377 0.680 2.823 H12 TWS 35 TWS H13 H13 H 0 1 N N N 66.050 109.964 276.036 1.178 -2.196 1.156 H13 TWS 36 TWS H14 H14 H 0 1 N N N 62.614 109.000 279.486 3.360 2.171 0.441 H14 TWS 37 TWS H15 H15 H 0 1 N N N 67.952 106.674 277.524 -0.818 -2.879 1.013 H15 TWS 38 TWS H16 H16 H 0 1 N N N 60.817 108.091 278.593 4.986 2.117 -0.411 H16 TWS 39 TWS H17 H17 H 0 1 N N N 69.738 112.066 271.705 -6.925 2.877 -0.298 H17 TWS 40 TWS H18 H18 H 0 1 N N N 58.865 108.901 276.700 7.023 2.262 -1.458 H18 TWS 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 TWS O01 C02 SING N N 1 TWS C02 C03 SING N N 2 TWS C20 C21 DOUB Y N 3 TWS C20 C19 SING Y N 4 TWS C21 C22 SING Y N 5 TWS C03 C04 SING N N 6 TWS C19 C04 SING Y N 7 TWS C19 C18 DOUB Y N 8 TWS C04 C05 DOUB Y N 9 TWS C22 C23 DOUB Y N 10 TWS O15 C14 DOUB N N 11 TWS C10 C09 DOUB Y N 12 TWS C10 C11 SING Y N 13 TWS C18 C23 SING Y N 14 TWS C18 N06 SING Y N 15 TWS C09 C08 SING Y N 16 TWS C05 N06 SING Y N 17 TWS C14 C11 SING N N 18 TWS C14 N16 SING N N 19 TWS C11 C12 DOUB Y N 20 TWS N06 C07 SING N N 21 TWS O17 N16 SING N N 22 TWS C08 C07 SING N N 23 TWS C08 C13 DOUB Y N 24 TWS C12 C13 SING Y N 25 TWS C10 H1 SING N N 26 TWS C13 H2 SING N N 27 TWS C20 H3 SING N N 28 TWS C21 H4 SING N N 29 TWS C22 H5 SING N N 30 TWS C02 H6 SING N N 31 TWS C02 H7 SING N N 32 TWS C03 H8 SING N N 33 TWS C03 H9 SING N N 34 TWS C05 H10 SING N N 35 TWS C07 H11 SING N N 36 TWS C07 H12 SING N N 37 TWS C09 H13 SING N N 38 TWS C12 H14 SING N N 39 TWS C23 H15 SING N N 40 TWS N16 H16 SING N N 41 TWS O01 H17 SING N N 42 TWS O17 H18 SING N N 43 # # 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 TWS SMILES ACDLabs 12.01 "c1cc(ccc1C(NO)=O)Cn2cc(CCO)c3ccccc23" TWS InChI InChI 1.03 "InChI=1S/C18H18N2O3/c21-10-9-15-12-20(17-4-2-1-3-16(15)17)11-13-5-7-14(8-6-13)18(22)19-23/h1-8,12,21,23H,9-11H2,(H,19,22)" TWS InChIKey InChI 1.03 ACXGELCLQKZFMQ-UHFFFAOYSA-N TWS SMILES_CANONICAL CACTVS 3.385 "OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13" TWS SMILES CACTVS 3.385 "OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13" TWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)CCO" TWS SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)CCO" # # 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 TWS "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-4-{[3-(2-hydroxyethyl)-1H-indol-1-yl]methyl}benzamide" TWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[3-(2-hydroxyethyl)indol-1-yl]methyl]-~{N}-oxidanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TWS "Create component" 2020-04-02 RCSB TWS "Initial release" 2020-07-22 RCSB ##