data_2LX # _chem_comp.id 2LX _chem_comp.name "N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-29 _chem_comp.pdbx_modified_date 2013-12-20 _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 235.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2LX _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 4NRB _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 2LX C01 C01 C 0 1 N N N 25.111 11.359 0.398 4.248 2.506 0.242 C01 2LX 1 2LX N02 N02 N 0 1 N N N 26.219 10.339 0.420 3.722 1.143 0.135 N02 2LX 2 2LX C03 C03 C 0 1 N N N 25.859 8.902 0.811 2.392 0.936 0.070 C03 2LX 3 2LX C04 C04 C 0 1 Y N N 26.965 7.887 0.831 1.863 -0.437 -0.037 C04 2LX 4 2LX C05 C05 C 0 1 Y N N 26.571 6.540 1.256 2.737 -1.526 -0.070 C05 2LX 5 2LX C06 C06 C 0 1 Y N N 27.548 5.501 1.404 2.236 -2.806 -0.170 C06 2LX 6 2LX C07 C07 C 0 1 Y N N 28.926 5.790 1.013 0.869 -3.018 -0.237 C07 2LX 7 2LX C08 C08 C 0 1 Y N N 29.358 7.053 0.552 -0.007 -1.951 -0.205 C08 2LX 8 2LX C09 C09 C 0 1 Y N N 28.413 8.132 0.461 0.480 -0.656 -0.100 C09 2LX 9 2LX O10 O10 O 0 1 N N N 28.795 9.376 0.018 -0.379 0.394 -0.068 O10 2LX 10 2LX C11 C11 C 0 1 N N N 30.017 9.877 -0.209 -1.764 0.105 -0.267 C11 2LX 11 2LX C12 C12 C 0 1 N N N 29.915 11.103 -1.037 -2.401 -0.296 1.067 C12 2LX 12 2LX C13 C13 C 0 1 N N N 31.292 11.718 -1.279 -3.900 -0.527 0.859 C13 2LX 13 2LX O14 O14 O 0 1 N N N 31.877 12.004 -0.006 -4.494 0.660 0.329 O14 2LX 14 2LX C15 C15 C 0 1 N N N 32.034 10.795 0.962 -3.971 1.056 -0.941 C15 2LX 15 2LX C16 C16 C 0 1 N N N 30.721 10.087 1.107 -2.475 1.351 -0.806 C16 2LX 16 2LX O17 O17 O 0 1 N N N 24.565 8.600 1.128 1.628 1.882 0.098 O17 2LX 17 2LX H1 H1 H 0 1 N N N 25.518 12.337 0.102 3.934 3.085 -0.627 H1 2LX 18 2LX H2 H2 H 0 1 N N N 24.341 11.048 -0.324 3.864 2.974 1.148 H2 2LX 19 2LX H3 H3 H 0 1 N N N 24.664 11.437 1.400 5.337 2.474 0.283 H3 2LX 20 2LX H4 H4 H 0 1 N N N 27.158 10.591 0.187 4.332 0.388 0.113 H4 2LX 21 2LX H5 H5 H 0 1 N N N 25.532 6.328 1.460 3.803 -1.365 -0.019 H5 2LX 22 2LX H6 H6 H 0 1 N N N 27.273 4.532 1.794 2.912 -3.647 -0.195 H6 2LX 23 2LX H7 H7 H 0 1 N N N 29.653 4.995 1.080 0.485 -4.025 -0.316 H7 2LX 24 2LX H8 H8 H 0 1 N N N 30.389 7.207 0.270 -1.071 -2.124 -0.259 H8 2LX 25 2LX H9 H9 H 0 1 N N N 30.609 9.145 -0.778 -1.867 -0.711 -0.982 H9 2LX 26 2LX H10 H10 H 0 1 N N N 29.280 11.836 -0.517 -1.938 -1.213 1.430 H10 2LX 27 2LX H11 H11 H 0 1 N N N 29.461 10.846 -2.005 -2.251 0.501 1.796 H11 2LX 28 2LX H12 H12 H 0 1 N N N 31.926 11.008 -1.831 -4.048 -1.351 0.162 H12 2LX 29 2LX H13 H13 H 0 1 N N N 31.190 12.646 -1.860 -4.366 -0.771 1.814 H13 2LX 30 2LX H14 H14 H 0 1 N N N 32.782 10.098 0.557 -4.120 0.253 -1.662 H14 2LX 31 2LX H15 H15 H 0 1 N N N 32.365 11.156 1.947 -4.489 1.953 -1.283 H15 2LX 32 2LX H16 H16 H 0 1 N N N 30.070 10.686 1.761 -2.328 2.181 -0.115 H16 2LX 33 2LX H17 H17 H 0 1 N N N 30.901 9.105 1.569 -2.065 1.611 -1.782 H17 2LX 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 2LX C13 C12 SING N N 1 2LX C13 O14 SING N N 2 2LX C12 C11 SING N N 3 2LX C11 O10 SING N N 4 2LX C11 C16 SING N N 5 2LX O14 C15 SING N N 6 2LX O10 C09 SING N N 7 2LX C01 N02 SING N N 8 2LX N02 C03 SING N N 9 2LX C09 C08 DOUB Y N 10 2LX C09 C04 SING Y N 11 2LX C08 C07 SING Y N 12 2LX C03 C04 SING N N 13 2LX C03 O17 DOUB N N 14 2LX C04 C05 DOUB Y N 15 2LX C15 C16 SING N N 16 2LX C07 C06 DOUB Y N 17 2LX C05 C06 SING Y N 18 2LX C01 H1 SING N N 19 2LX C01 H2 SING N N 20 2LX C01 H3 SING N N 21 2LX N02 H4 SING N N 22 2LX C05 H5 SING N N 23 2LX C06 H6 SING N N 24 2LX C07 H7 SING N N 25 2LX C08 H8 SING N N 26 2LX C11 H9 SING N N 27 2LX C12 H10 SING N N 28 2LX C12 H11 SING N N 29 2LX C13 H12 SING N N 30 2LX C13 H13 SING N N 31 2LX C15 H14 SING N N 32 2LX C15 H15 SING N N 33 2LX C16 H16 SING N N 34 2LX C16 H17 SING N N 35 # 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 2LX SMILES ACDLabs 12.01 "O=C(c2c(OC1CCOCC1)cccc2)NC" 2LX InChI InChI 1.03 "InChI=1S/C13H17NO3/c1-14-13(15)11-4-2-3-5-12(11)17-10-6-8-16-9-7-10/h2-5,10H,6-9H2,1H3,(H,14,15)" 2LX InChIKey InChI 1.03 WZBIMVSWUWZIHN-UHFFFAOYSA-N 2LX SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccccc1OC2CCOCC2" 2LX SMILES CACTVS 3.385 "CNC(=O)c1ccccc1OC2CCOCC2" 2LX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1ccccc1OC2CCOCC2" 2LX SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1ccccc1OC2CCOCC2" # 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 2LX "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide" 2LX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-methyl-2-(oxan-4-yloxy)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 2LX "Create component" 2013-11-29 RCSB 2LX "Initial release" 2013-12-25 RCSB #