data_3W9 # _chem_comp.id 3W9 _chem_comp.name "4-(diethylamino)benzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-24 _chem_comp.pdbx_modified_date 2015-01-09 _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 177.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3W9 _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 4X0T _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 3W9 C13 C1 C 0 1 N N N 35.012 60.682 -19.677 3.724 0.367 0.118 C13 3W9 1 3W9 O01 O1 O 0 1 N N N 34.581 61.550 -18.939 4.412 -0.568 -0.235 O01 3W9 2 3W9 C12 C2 C 0 1 Y N N 34.182 60.207 -20.834 2.261 0.257 0.082 C12 3W9 3 3W9 C10 C3 C 0 1 Y N N 33.136 60.981 -21.319 1.465 1.335 0.489 C10 3W9 4 3W9 C08 C4 C 0 1 Y N N 32.371 60.541 -22.395 0.104 1.228 0.455 C08 3W9 5 3W9 C05 C5 C 0 1 Y N N 32.649 59.319 -22.994 -0.493 0.048 0.016 C05 3W9 6 3W9 C09 C6 C 0 1 Y N N 33.697 58.544 -22.508 0.295 -1.027 -0.389 C09 3W9 7 3W9 C11 C7 C 0 1 Y N N 34.459 58.987 -21.432 1.656 -0.926 -0.364 C11 3W9 8 3W9 N02 N1 N 0 1 N N N 31.886 58.858 -24.082 -1.877 -0.059 -0.011 N02 3W9 9 3W9 C04 C8 C 0 1 N N N 32.140 57.536 -24.633 -2.708 1.070 0.415 C04 3W9 10 3W9 C07 C9 C 0 1 N N N 31.265 56.509 -23.952 -3.009 1.964 -0.789 C07 3W9 11 3W9 C03 C10 C 0 1 N N N 30.838 59.682 -24.670 -2.507 -1.301 -0.465 C03 3W9 12 3W9 C06 C11 C 0 1 N N N 31.393 60.566 -25.767 -2.714 -2.235 0.729 C06 3W9 13 3W9 H1 H1 H 0 1 N N N 35.988 60.256 -19.499 4.188 1.279 0.462 H1 3W9 14 3W9 H2 H2 H 0 1 N N N 32.914 61.932 -20.857 1.927 2.250 0.830 H2 3W9 15 3W9 H3 H3 H 0 1 N N N 31.560 61.151 -22.765 -0.510 2.059 0.768 H3 3W9 16 3W9 H4 H4 H 0 1 N N N 33.920 57.593 -22.969 -0.172 -1.940 -0.728 H4 3W9 17 3W9 H5 H5 H 0 1 N N N 35.270 58.378 -21.061 2.266 -1.760 -0.679 H5 3W9 18 3W9 H6 H6 H 0 1 N N N 31.920 57.543 -25.711 -3.642 0.697 0.833 H6 3W9 19 3W9 H7 H7 H 0 1 N N N 33.197 57.274 -24.476 -2.176 1.647 1.172 H7 3W9 20 3W9 H8 H8 H 0 1 N N N 31.467 55.515 -24.377 -3.627 2.805 -0.473 H8 3W9 21 3W9 H9 H9 H 0 1 N N N 31.484 56.498 -22.874 -2.075 2.338 -1.207 H9 3W9 22 3W9 H10 H10 H 0 1 N N N 30.207 56.767 -24.109 -3.541 1.388 -1.546 H10 3W9 23 3W9 H11 H11 H 0 1 N N N 30.397 60.315 -23.887 -3.471 -1.074 -0.920 H11 3W9 24 3W9 H12 H12 H 0 1 N N N 30.062 59.028 -25.094 -1.864 -1.787 -1.199 H12 3W9 25 3W9 H13 H13 H 0 1 N N N 30.582 61.176 -26.192 -3.357 -1.748 1.463 H13 3W9 26 3W9 H14 H14 H 0 1 N N N 32.168 61.226 -25.349 -3.183 -3.159 0.391 H14 3W9 27 3W9 H15 H15 H 0 1 N N N 31.833 59.938 -26.556 -1.750 -2.461 1.184 H15 3W9 28 # 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 3W9 C06 C03 SING N N 1 3W9 C03 N02 SING N N 2 3W9 C04 N02 SING N N 3 3W9 C04 C07 SING N N 4 3W9 N02 C05 SING N N 5 3W9 C05 C09 DOUB Y N 6 3W9 C05 C08 SING Y N 7 3W9 C09 C11 SING Y N 8 3W9 C08 C10 DOUB Y N 9 3W9 C11 C12 DOUB Y N 10 3W9 C10 C12 SING Y N 11 3W9 C12 C13 SING N N 12 3W9 C13 O01 DOUB N N 13 3W9 C13 H1 SING N N 14 3W9 C10 H2 SING N N 15 3W9 C08 H3 SING N N 16 3W9 C09 H4 SING N N 17 3W9 C11 H5 SING N N 18 3W9 C04 H6 SING N N 19 3W9 C04 H7 SING N N 20 3W9 C07 H8 SING N N 21 3W9 C07 H9 SING N N 22 3W9 C07 H10 SING N N 23 3W9 C03 H11 SING N N 24 3W9 C03 H12 SING N N 25 3W9 C06 H13 SING N N 26 3W9 C06 H14 SING N N 27 3W9 C06 H15 SING N N 28 # 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 3W9 SMILES ACDLabs 12.01 "O=Cc1ccc(N(CC)CC)cc1" 3W9 InChI InChI 1.03 "InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3" 3W9 InChIKey InChI 1.03 MNFZZNNFORDXSV-UHFFFAOYSA-N 3W9 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc(C=O)cc1" 3W9 SMILES CACTVS 3.385 "CCN(CC)c1ccc(C=O)cc1" 3W9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc(cc1)C=O" 3W9 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc(cc1)C=O" # 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 3W9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(diethylamino)benzaldehyde" 3W9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(diethylamino)benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3W9 "Create component" 2014-11-24 RCSB 3W9 "Initial release" 2015-01-14 RCSB #