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 
# 
