data_TWV # _chem_comp.id TWV _chem_comp.name "4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 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 337.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWV _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 6WDW _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 TWV C10 C1 C 0 1 Y N N -28.203 -41.585 33.710 1.496 0.661 -0.956 C10 TWV 1 TWV C13 C2 C 0 1 N N N -30.143 -40.847 30.728 4.766 1.141 -0.238 C13 TWV 2 TWV C15 C3 C 0 1 N N N -30.317 -40.539 28.263 6.130 1.707 1.680 C15 TWV 3 TWV C17 C4 C 0 1 Y N N -29.916 -40.123 33.913 2.222 -1.023 0.361 C17 TWV 4 TWV C20 C5 C 0 1 Y N N -30.376 -38.075 35.841 1.371 -3.641 0.618 C20 TWV 5 TWV C21 C6 C 0 1 Y N N -31.309 -38.309 34.796 2.430 -3.172 1.383 C21 TWV 6 TWV C22 C7 C 0 1 Y N N -31.074 -39.307 33.865 2.856 -1.880 1.262 C22 TWV 7 TWV C24 C8 C 0 1 Y N N -22.940 -40.412 35.544 -3.584 -1.066 -0.250 C24 TWV 8 TWV C03 C9 C 0 1 N N N -21.167 -40.258 33.681 -5.343 0.493 0.577 C03 TWV 9 TWV C04 C10 C 0 1 Y N N -22.591 -40.477 34.209 -4.068 0.238 -0.127 C04 TWV 10 TWV C05 C11 C 0 1 Y N N -23.670 -40.673 33.300 -3.342 1.299 -0.671 C05 TWV 11 TWV C06 C12 C 0 1 Y N N -25.002 -40.824 33.764 -2.153 1.054 -1.327 C06 TWV 12 TWV C07 C13 C 0 1 Y N N -25.326 -40.759 35.137 -1.679 -0.241 -1.445 C07 TWV 13 TWV C08 C14 C 0 1 N N N -26.722 -40.928 35.727 -0.380 -0.501 -2.162 C08 TWV 14 TWV C11 C15 C 0 1 Y N N -29.388 -41.231 33.121 2.417 0.378 -0.022 C11 TWV 15 TWV C12 C16 C 0 1 N N N -30.007 -41.850 31.899 3.455 1.321 0.529 C12 TWV 16 TWV C16 C17 C 0 1 N N N -31.212 -42.580 29.302 6.971 2.088 -0.558 C16 TWV 17 TWV C18 C18 C 0 1 Y N N -28.986 -39.863 34.991 1.148 -1.493 -0.418 C18 TWV 18 TWV C19 C19 C 0 1 Y N N -29.227 -38.851 35.936 0.731 -2.812 -0.278 C19 TWV 19 TWV C23 C20 C 0 1 Y N N -24.251 -40.557 35.993 -2.394 -1.297 -0.908 C23 TWV 20 TWV N02 N1 N 0 1 N N N -20.258 -39.553 34.583 -5.807 1.753 0.694 N02 TWV 21 TWV N09 N2 N 0 1 Y N N -27.902 -40.784 34.847 0.727 -0.443 -1.204 N09 TWV 22 TWV N14 N3 N 0 1 N N N -30.108 -41.537 29.379 5.778 2.060 0.299 N14 TWV 23 TWV O01 O1 O 0 1 N N N -18.999 -39.297 34.122 -7.028 1.998 1.368 O01 TWV 24 TWV O25 O2 O 0 1 N N N -20.811 -40.528 32.576 -5.972 -0.433 1.050 O25 TWV 25 TWV H1 H1 H 0 1 N N N -27.569 -42.382 33.352 1.376 1.620 -1.438 H1 TWV 26 TWV H2 H2 H 0 1 N N N -29.313 -40.127 30.780 5.114 0.113 -0.127 H2 TWV 27 TWV H3 H3 H 0 1 N N N -31.099 -40.312 30.828 4.602 1.357 -1.294 H3 TWV 28 TWV H4 H4 H 0 1 N N N -29.527 -39.774 28.301 6.828 2.445 2.077 H4 TWV 29 TWV H5 H5 H 0 1 N N N -30.277 -41.059 27.294 5.229 1.694 2.293 H5 TWV 30 TWV H6 H6 H 0 1 N N N -31.299 -40.058 28.381 6.595 0.722 1.696 H6 TWV 31 TWV H7 H7 H 0 1 N N N -30.560 -37.293 36.563 1.046 -4.665 0.725 H7 TWV 32 TWV H8 H8 H 0 1 N N N -32.203 -37.708 34.727 2.921 -3.835 2.081 H8 TWV 33 TWV H9 H9 H 0 1 N N N -31.796 -39.469 33.078 3.681 -1.522 1.861 H9 TWV 34 TWV H10 H10 H 0 1 N N N -22.161 -40.241 36.273 -4.138 -1.891 0.172 H10 TWV 35 TWV H11 H11 H 0 1 N N N -23.471 -40.707 32.239 -3.711 2.310 -0.580 H11 TWV 36 TWV H12 H12 H 0 1 N N N -25.791 -40.994 33.046 -1.592 1.874 -1.748 H12 TWV 37 TWV H13 H13 H 0 1 N N N -26.825 -40.180 36.527 -0.410 -1.488 -2.622 H13 TWV 38 TWV H14 H14 H 0 1 N N N -26.767 -41.938 36.161 -0.232 0.255 -2.933 H14 TWV 39 TWV H15 H15 H 0 1 N N N -31.008 -42.223 32.162 3.619 1.105 1.585 H15 TWV 40 TWV H16 H16 H 0 1 N N N -29.377 -42.690 31.572 3.108 2.349 0.418 H16 TWV 41 TWV H17 H17 H 0 1 N N N -31.078 -43.317 30.107 7.402 1.089 -0.614 H17 TWV 42 TWV H18 H18 H 0 1 N N N -32.189 -42.088 29.415 6.693 2.420 -1.558 H18 TWV 43 TWV H19 H19 H 0 1 N N N -31.168 -43.089 28.328 7.704 2.777 -0.138 H19 TWV 44 TWV H20 H20 H 0 1 N N N -28.521 -38.677 36.734 -0.091 -3.186 -0.870 H20 TWV 45 TWV H21 H21 H 0 1 N N N -24.440 -40.510 37.055 -2.016 -2.305 -0.999 H21 TWV 46 TWV H22 H22 H 0 1 N N N -20.546 -39.271 35.498 -5.305 2.492 0.316 H22 TWV 47 TWV H24 H24 H 0 1 N N N -18.917 -39.616 33.231 -7.279 2.931 1.401 H24 TWV 48 # # 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 TWV C15 N14 SING N N 1 TWV C16 N14 SING N N 2 TWV N14 C13 SING N N 3 TWV C13 C12 SING N N 4 TWV C12 C11 SING N N 5 TWV O25 C03 DOUB N N 6 TWV C11 C10 DOUB Y N 7 TWV C11 C17 SING Y N 8 TWV C05 C06 DOUB Y N 9 TWV C05 C04 SING Y N 10 TWV C03 C04 SING N N 11 TWV C03 N02 SING N N 12 TWV C10 N09 SING Y N 13 TWV C06 C07 SING Y N 14 TWV C22 C17 DOUB Y N 15 TWV C22 C21 SING Y N 16 TWV C17 C18 SING Y N 17 TWV O01 N02 SING N N 18 TWV C04 C24 DOUB Y N 19 TWV C21 C20 DOUB Y N 20 TWV N09 C18 SING Y N 21 TWV N09 C08 SING N N 22 TWV C18 C19 DOUB Y N 23 TWV C07 C08 SING N N 24 TWV C07 C23 DOUB Y N 25 TWV C24 C23 SING Y N 26 TWV C20 C19 SING Y N 27 TWV C10 H1 SING N N 28 TWV C13 H2 SING N N 29 TWV C13 H3 SING N N 30 TWV C15 H4 SING N N 31 TWV C15 H5 SING N N 32 TWV C15 H6 SING N N 33 TWV C20 H7 SING N N 34 TWV C21 H8 SING N N 35 TWV C22 H9 SING N N 36 TWV C24 H10 SING N N 37 TWV C05 H11 SING N N 38 TWV C06 H12 SING N N 39 TWV C08 H13 SING N N 40 TWV C08 H14 SING N N 41 TWV C12 H15 SING N N 42 TWV C12 H16 SING N N 43 TWV C16 H17 SING N N 44 TWV C16 H18 SING N N 45 TWV C16 H19 SING N N 46 TWV C19 H20 SING N N 47 TWV C23 H21 SING N N 48 TWV N02 H22 SING N N 49 TWV O01 H24 SING N N 50 # # 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 TWV SMILES ACDLabs 12.01 "c3n(Cc1ccc(cc1)C(NO)=O)c2c(cccc2)c3CCN(C)C" TWV InChI InChI 1.03 "InChI=1S/C20H23N3O2/c1-22(2)12-11-17-14-23(19-6-4-3-5-18(17)19)13-15-7-9-16(10-8-15)20(24)21-25/h3-10,14,25H,11-13H2,1-2H3,(H,21,24)" TWV InChIKey InChI 1.03 OQQDAERWKGMJMN-UHFFFAOYSA-N TWV SMILES_CANONICAL CACTVS 3.385 "CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13" TWV SMILES CACTVS 3.385 "CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13" TWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO" TWV SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)CCc1cn(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 TWV "SYSTEMATIC NAME" ACDLabs 12.01 "4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide" TWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[3-[2-(dimethylamino)ethyl]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 TWV "Create component" 2020-04-02 RCSB TWV "Initial release" 2020-07-22 RCSB ##