data_TWM # _chem_comp.id TWM _chem_comp.name "4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 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 323.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWM _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 6WDV _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 TWM C10 C1 C 0 1 Y N N 28.362 41.855 33.941 1.838 1.010 -0.648 C10 TWM 1 TWM C15 C2 C 0 1 N N N 30.461 40.107 30.858 6.000 2.240 1.221 C15 TWM 2 TWM C17 C3 C 0 1 Y N N 29.057 40.033 35.172 1.631 -1.214 -0.408 C17 TWM 3 TWM C20 C4 C 0 1 Y N N 31.390 38.465 35.054 2.954 -3.023 1.232 C20 TWM 4 TWM C21 C5 C 0 1 Y N N 31.200 39.516 34.199 3.290 -1.699 1.296 C21 TWM 5 TWM C22 C6 C 0 1 Y N N 25.044 41.107 33.899 -1.810 1.191 -1.157 C22 TWM 6 TWM C03 C7 C 0 1 N N N 21.152 40.504 33.700 -5.019 0.160 0.501 C03 TWM 7 TWM C04 C8 C 0 1 Y N N 22.601 40.693 34.270 -3.701 0.090 -0.166 C04 TWM 8 TWM C05 C9 C 0 1 Y N N 22.955 40.499 35.591 -3.114 -1.148 -0.431 C05 TWM 9 TWM C06 C10 C 0 1 Y N N 24.253 40.607 36.073 -1.887 -1.206 -1.059 C06 TWM 10 TWM C07 C11 C 0 1 Y N N 25.350 40.912 35.254 -1.234 -0.040 -1.416 C07 TWM 11 TWM C08 C12 C 0 1 N N N 26.762 41.035 35.848 0.112 -0.111 -2.091 C08 TWM 12 TWM C11 C13 C 0 1 Y N N 29.583 41.521 33.423 2.737 0.671 0.290 C11 TWM 13 TWM C12 C14 C 0 1 N N N 30.312 42.247 32.268 3.673 1.605 1.014 C12 TWM 14 TWM C14 C15 C 0 1 N N N 31.449 42.256 30.071 4.987 2.050 -0.970 C14 TWM 15 TWM C16 C16 C 0 1 Y N N 30.087 40.366 34.167 2.634 -0.778 0.478 C16 TWM 16 TWM C18 C17 C 0 1 Y N N 29.252 38.971 36.041 1.306 -2.566 -0.456 C18 TWM 17 TWM C19 C18 C 0 1 Y N N 30.380 38.188 36.005 1.966 -3.458 0.361 C19 TWM 18 TWM C23 C19 C 0 1 Y N N 23.722 40.989 33.403 -3.039 1.263 -0.534 C23 TWM 19 TWM N02 N1 N 0 1 N N N 20.265 39.536 34.355 -5.583 1.357 0.755 N02 TWM 20 TWM N09 N2 N 0 1 Y N N 27.958 40.978 35.013 1.168 -0.103 -1.076 N09 TWM 21 TWM N13 N3 N 0 1 N N N 30.319 41.633 30.868 5.007 1.530 0.403 N13 TWM 22 TWM O01 O1 O 0 1 N N N 19.020 39.200 34.014 -6.845 1.424 1.394 O01 TWM 23 TWM O24 O2 O 0 1 N N N 20.761 41.038 32.730 -5.593 -0.863 0.820 O24 TWM 24 TWM H1 H1 H 0 1 N N N 27.766 42.683 33.587 1.666 2.014 -1.007 H1 TWM 25 TWM H2 H2 H 0 1 N N N 29.640 39.658 31.437 5.715 3.288 1.311 H2 TWM 26 TWM H3 H3 H 0 1 N N N 30.421 39.742 29.821 6.044 1.789 2.212 H3 TWM 27 TWM H4 H4 H 0 1 N N N 31.424 39.826 31.309 6.979 2.169 0.746 H4 TWM 28 TWM H5 H5 H 0 1 N N N 32.286 37.864 35.004 3.462 -3.735 1.865 H5 TWM 29 TWM H6 H6 H 0 1 N N N 31.983 39.709 33.480 4.060 -1.368 1.977 H6 TWM 30 TWM H7 H7 H 0 1 N N N 25.840 41.355 33.213 -1.295 2.097 -1.438 H7 TWM 31 TWM H8 H8 H 0 1 N N N 22.174 40.248 36.293 -3.621 -2.059 -0.149 H8 TWM 32 TWM H9 H9 H 0 1 N N N 24.426 40.449 37.127 -1.431 -2.164 -1.264 H9 TWM 33 TWM H10 H10 H 0 1 N N N 26.860 40.222 36.582 0.177 -1.028 -2.676 H10 TWM 34 TWM H11 H11 H 0 1 N N N 26.795 42.004 36.368 0.234 0.749 -2.749 H11 TWM 35 TWM H12 H12 H 0 1 N N N 31.363 42.355 32.573 3.297 2.625 0.941 H12 TWM 36 TWM H13 H13 H 0 1 N N N 29.852 43.242 32.177 3.737 1.315 2.063 H13 TWM 37 TWM H14 H14 H 0 1 N N N 31.344 43.351 30.080 5.970 1.919 -1.423 H14 TWM 38 TWM H15 H15 H 0 1 N N N 32.413 41.976 30.521 4.243 1.508 -1.554 H15 TWM 39 TWM H16 H16 H 0 1 N N N 31.410 41.893 29.034 4.734 3.111 -0.954 H16 TWM 40 TWM H17 H17 H 0 1 N N N 28.489 38.751 36.773 0.538 -2.914 -1.130 H17 TWM 41 TWM H18 H18 H 0 1 N N N 30.495 37.367 36.697 1.712 -4.507 0.322 H18 TWM 42 TWM H19 H19 H 0 1 N N N 23.545 41.124 32.346 -3.488 2.224 -0.332 H19 TWM 43 TWM H20 H20 H 0 1 N N N 20.640 39.070 35.156 -5.124 2.173 0.501 H20 TWM 44 TWM H22 H22 H 0 1 N N N 18.764 39.681 33.236 -7.168 2.324 1.534 H22 TWM 45 # # 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 TWM C14 N13 SING N N 1 TWM C15 N13 SING N N 2 TWM N13 C12 SING N N 3 TWM C12 C11 SING N N 4 TWM O24 C03 DOUB N N 5 TWM C23 C22 DOUB Y N 6 TWM C23 C04 SING Y N 7 TWM C11 C10 DOUB Y N 8 TWM C11 C16 SING Y N 9 TWM C03 C04 SING N N 10 TWM C03 N02 SING N N 11 TWM C22 C07 SING Y N 12 TWM C10 N09 SING Y N 13 TWM O01 N02 SING N N 14 TWM C16 C21 DOUB Y N 15 TWM C16 C17 SING Y N 16 TWM C21 C20 SING Y N 17 TWM C04 C05 DOUB Y N 18 TWM N09 C17 SING Y N 19 TWM N09 C08 SING N N 20 TWM C20 C19 DOUB Y N 21 TWM C17 C18 DOUB Y N 22 TWM C07 C08 SING N N 23 TWM C07 C06 DOUB Y N 24 TWM C05 C06 SING Y N 25 TWM C19 C18 SING Y N 26 TWM C10 H1 SING N N 27 TWM C15 H2 SING N N 28 TWM C15 H3 SING N N 29 TWM C15 H4 SING N N 30 TWM C20 H5 SING N N 31 TWM C21 H6 SING N N 32 TWM C22 H7 SING N N 33 TWM C05 H8 SING N N 34 TWM C06 H9 SING N N 35 TWM C08 H10 SING N N 36 TWM C08 H11 SING N N 37 TWM C12 H12 SING N N 38 TWM C12 H13 SING N N 39 TWM C14 H14 SING N N 40 TWM C14 H15 SING N N 41 TWM C14 H16 SING N N 42 TWM C18 H17 SING N N 43 TWM C19 H18 SING N N 44 TWM C23 H19 SING N N 45 TWM N02 H20 SING N N 46 TWM O01 H22 SING N N 47 # # 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 TWM SMILES ACDLabs 12.01 "c2n(c1ccccc1c2CN(C)C)Cc3ccc(C(NO)=O)cc3" TWM InChI InChI 1.03 "InChI=1S/C19H21N3O2/c1-21(2)12-16-13-22(18-6-4-3-5-17(16)18)11-14-7-9-15(10-8-14)19(23)20-24/h3-10,13,24H,11-12H2,1-2H3,(H,20,23)" TWM InChIKey InChI 1.03 LYCCCRFBRDLGGA-UHFFFAOYSA-N TWM SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13" TWM SMILES CACTVS 3.385 "CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13" TWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO" TWM SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1cn(c2c1cccc2)Cc3ccc(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 TWM "SYSTEMATIC NAME" ACDLabs 12.01 "4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide" TWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[3-[(dimethylamino)methyl]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 TWM "Create component" 2020-04-02 RCSB TWM "Initial release" 2020-07-22 RCSB ##