data_TWP # _chem_comp.id TWP _chem_comp.name "N-hydroxy-4-[(1H-indol-1-yl)methyl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O2" _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 266.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWP _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 6WDY _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 TWP C10 C1 C 0 1 Y N N 68.066 112.482 279.569 -2.635 2.003 -0.567 C10 TWP 1 TWP C13 C2 C 0 1 Y N N 69.513 110.887 280.381 -2.790 -0.081 0.259 C13 TWP 2 TWP C15 C3 C 0 1 Y N N 71.292 109.832 281.623 -3.457 -2.361 0.563 C15 TWP 3 TWP C17 C4 C 0 1 Y N N 70.934 112.182 281.903 -4.431 -1.092 -1.216 C17 TWP 4 TWP C03 C5 C 0 1 N N N 61.596 110.353 277.413 4.048 -0.101 -0.377 C03 TWP 5 TWP C04 C6 C 0 1 Y N N 63.168 110.340 277.812 2.704 0.305 0.085 C04 TWP 6 TWP C05 C7 C 0 1 Y N N 63.692 109.984 279.055 2.221 1.583 -0.201 C05 TWP 7 TWP C06 C8 C 0 1 Y N N 65.078 109.923 279.334 0.965 1.956 0.232 C06 TWP 8 TWP C07 C9 C 0 1 Y N N 66.075 110.224 278.366 0.185 1.066 0.949 C07 TWP 9 TWP C08 C10 C 0 1 N N N 67.689 110.132 278.652 -1.185 1.480 1.420 C08 TWP 10 TWP C11 C11 C 0 1 Y N N 68.899 113.108 280.427 -3.533 1.380 -1.346 C11 TWP 11 TWP C12 C12 C 0 1 Y N N 69.853 112.186 281.002 -3.665 0.012 -0.840 C12 TWP 12 TWP C14 C13 C 0 1 Y N N 70.253 109.763 280.729 -2.696 -1.282 0.955 C14 TWP 13 TWP C16 C14 C 0 1 Y N N 71.648 111.074 282.233 -4.327 -2.261 -0.514 C16 TWP 14 TWP C18 C15 C 0 1 Y N N 65.548 110.562 277.107 0.658 -0.203 1.236 C18 TWP 15 TWP C19 C16 C 0 1 Y N N 64.168 110.618 276.828 1.909 -0.590 0.803 C19 TWP 16 TWP N02 N1 N 0 1 N N N 60.678 109.444 278.160 4.511 -1.336 -0.099 N02 TWP 17 TWP N09 N2 N 0 1 Y N N 68.364 111.099 279.482 -2.176 1.144 0.394 N09 TWP 18 TWP O01 O1 O 0 1 N N N 59.346 109.250 277.976 5.799 -1.725 -0.541 O01 TWP 19 TWP O20 O2 O 0 1 N N N 61.176 110.956 276.489 4.736 0.678 -1.007 O20 TWP 20 TWP H1 H1 H 0 1 N N N 67.275 112.971 279.020 -2.318 3.029 -0.684 H1 TWP 21 TWP H2 H2 H 0 1 N N N 71.846 108.938 281.868 -3.386 -3.291 1.108 H2 TWP 22 TWP H3 H3 H 0 1 N N N 71.214 113.119 282.361 -5.103 -1.024 -2.058 H3 TWP 23 TWP H4 H4 H 0 1 N N N 63.001 109.741 279.849 2.829 2.279 -0.760 H4 TWP 24 TWP H5 H5 H 0 1 N N N 65.392 109.635 280.326 0.591 2.944 0.012 H5 TWP 25 TWP H6 H6 H 0 1 N N N 67.867 109.149 279.113 -1.426 0.954 2.344 H6 TWP 26 TWP H7 H7 H 0 1 N N N 68.181 110.170 277.669 -1.198 2.555 1.599 H7 TWP 27 TWP H8 H8 H 0 1 N N N 68.858 114.163 280.655 -4.060 1.807 -2.187 H8 TWP 28 TWP H9 H9 H 0 1 N N N 70.004 108.811 280.284 -2.029 -1.367 1.800 H9 TWP 29 TWP H10 H10 H 0 1 N N N 72.464 111.131 282.938 -4.916 -3.116 -0.808 H10 TWP 30 TWP H11 H11 H 0 1 N N N 66.239 110.791 276.310 0.044 -0.893 1.796 H11 TWP 31 TWP H12 H12 H 0 1 N N N 63.852 110.882 275.829 2.277 -1.581 1.027 H12 TWP 32 TWP H13 H13 H 0 1 N N N 61.098 108.907 278.892 3.963 -1.959 0.403 H13 TWP 33 TWP H14 H14 H 0 1 N N N 59.047 109.777 277.245 6.043 -2.628 -0.295 H14 TWP 34 # # 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 TWP O20 C03 DOUB N N 1 TWP C19 C18 DOUB Y N 2 TWP C19 C04 SING Y N 3 TWP C18 C07 SING Y N 4 TWP C03 C04 SING N N 5 TWP C03 N02 SING N N 6 TWP C04 C05 DOUB Y N 7 TWP O01 N02 SING N N 8 TWP C07 C08 SING N N 9 TWP C07 C06 DOUB Y N 10 TWP C08 N09 SING N N 11 TWP C05 C06 SING Y N 12 TWP N09 C10 SING Y N 13 TWP N09 C13 SING Y N 14 TWP C10 C11 DOUB Y N 15 TWP C13 C14 DOUB Y N 16 TWP C13 C12 SING Y N 17 TWP C11 C12 SING Y N 18 TWP C14 C15 SING Y N 19 TWP C12 C17 DOUB Y N 20 TWP C15 C16 DOUB Y N 21 TWP C17 C16 SING Y N 22 TWP C10 H1 SING N N 23 TWP C15 H2 SING N N 24 TWP C17 H3 SING N N 25 TWP C05 H4 SING N N 26 TWP C06 H5 SING N N 27 TWP C08 H6 SING N N 28 TWP C08 H7 SING N N 29 TWP C11 H8 SING N N 30 TWP C14 H9 SING N N 31 TWP C16 H10 SING N N 32 TWP C18 H11 SING N N 33 TWP C19 H12 SING N N 34 TWP N02 H13 SING N N 35 TWP O01 H14 SING N N 36 # # 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 TWP SMILES ACDLabs 12.01 "c2cc1c(cccc1)n2Cc3ccc(C(NO)=O)cc3" TWP InChI InChI 1.03 "InChI=1S/C16H14N2O2/c19-16(17-20)14-7-5-12(6-8-14)11-18-10-9-13-3-1-2-4-15(13)18/h1-10,20H,11H2,(H,17,19)" TWP InChIKey InChI 1.03 SUWMPMSWSJBENV-UHFFFAOYSA-N TWP SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1" TWP SMILES CACTVS 3.385 "ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1" TWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2Cc3ccc(cc3)C(=O)NO" TWP SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2Cc3ccc(cc3)C(=O)NO" # # 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 TWP "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-4-[(1H-indol-1-yl)methyl]benzamide" TWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(indol-1-ylmethyl)-~{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 TWP "Create component" 2020-04-02 RCSB TWP "Initial release" 2020-07-22 RCSB ##