data_LO0
# 
_chem_comp.id                                    LO0 
_chem_comp.name                                  "N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-2,3-dihydropyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        288.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LO0 
_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        7GCO 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
LO0 N1  N1  N 0 1 N N N N N N 5.621  1.800  18.199 -5.219 1.526  -0.280 N1  LO0 1  
LO0 C4  C1  C 0 1 Y N N N N N 13.842 -1.602 21.976 4.916  -0.452 -1.634 C4  LO0 2  
LO0 C5  C2  C 0 1 Y N N N N N 12.502 -1.949 22.061 3.706  -0.970 -1.211 C5  LO0 3  
LO0 C6  C3  C 0 1 Y N N N N N 11.565 -0.978 22.378 3.028  -0.378 -0.158 C6  LO0 4  
LO0 C7  C4  C 0 1 N N N N N N 9.688  -2.503 22.471 1.344  -2.033 -0.435 C7  LO0 5  
LO0 C8  C5  C 0 1 N N N N N N 8.205  -2.418 22.270 0.004  -2.458 0.171  C8  LO0 6  
LO0 C10 C6  C 0 1 N N N N N N 6.336  -0.329 19.742 -3.254 -0.505 0.156  C10 LO0 7  
LO0 C13 C7  C 0 1 N N N N N N 6.580  0.954  17.695 -3.999 1.790  -0.770 C13 LO0 8  
LO0 N   N2  N 0 1 N N N N N N 7.854  -1.444 21.245 -0.991 -1.407 -0.060 N   LO0 9  
LO0 C1  C8  C 0 1 Y N N N N N 11.982 0.341  22.647 3.568  0.739  0.472  C1  LO0 10 
LO0 C11 C9  C 0 1 N N N N N N 5.349  0.601  20.211 -4.528 -0.634 0.595  C11 LO0 11 
LO0 O1  O1  O 0 1 N N N N N N 10.206 -1.168 22.364 1.837  -0.886 0.259  O1  LO0 12 
LO0 O3  O2  O 0 1 N N N N N N 7.110  1.229  16.611 -3.781 2.832  -1.353 O3  LO0 13 
LO0 C2  C10 C 0 1 Y N N N N N 13.329 0.671  22.565 4.781  1.254  0.044  C2  LO0 14 
LO0 C9  C11 C 0 1 N N N N N N 6.714  -1.523 20.559 -2.252 -1.564 0.389  C9  LO0 15 
LO0 C12 C12 C 0 1 N N N N N N 5.025  1.633  19.408 -5.502 0.424  0.353  C12 LO0 16 
LO0 C14 C13 C 0 1 N N N N N N 6.922  -0.148 18.517 -2.898 0.768  -0.584 C14 LO0 17 
LO0 C   C14 C 0 1 N N N N N N 11.320 2.587  23.159 3.521  2.468  2.105  C   LO0 18 
LO0 O   O3  O 0 1 N N N N N N 10.976 1.215  22.959 2.907  1.325  1.506  O   LO0 19 
LO0 O2  O4  O 0 1 N N N N N N 5.973  -2.502 20.624 -2.564 -2.576 0.985  O2  LO0 20 
LO0 C3  C15 C 0 1 Y N N N N N 14.250 -0.304 22.220 5.452  0.657  -1.008 C3  LO0 21 
LO0 H1  H1  H 0 1 N N N N N N 14.574 -2.353 21.717 5.445  -0.918 -2.452 H1  LO0 22 
LO0 H2  H2  H 0 1 N N N N N N 12.191 -2.968 21.882 3.288  -1.837 -1.702 H2  LO0 23 
LO0 H3  H3  H 0 1 N N N N N N 9.911  -2.916 23.466 2.059  -2.850 -0.342 H3  LO0 24 
LO0 H4  H4  H 0 1 N N N N N N 10.137 -3.145 21.699 1.205  -1.790 -1.488 H4  LO0 25 
LO0 H5  H5  H 0 1 N N N N N N 7.733  -2.122 23.219 -0.330 -3.384 -0.298 H5  LO0 26 
LO0 H6  H6  H 0 1 N N N N N N 7.829  -3.406 21.966 0.123  -2.616 1.243  H6  LO0 27 
LO0 H7  H7  H 0 1 N N N N N N 8.487  -0.694 21.051 -0.742 -0.600 -0.536 H7  LO0 28 
LO0 H8  H8  H 0 1 N N N N N N 4.881  0.478  21.176 -4.825 -1.526 1.127  H8  LO0 29 
LO0 H9  H9  H 0 1 N N N N N N 13.655 1.680  22.769 5.203  2.121  0.531  H9  LO0 30 
LO0 H10 H10 H 0 1 N N N N N N 4.277  2.341  19.732 -6.509 0.287  0.718  H10 LO0 31 
LO0 H11 H11 H 0 1 N N N N N N 6.705  -1.053 17.931 -2.080 1.250  -0.048 H11 LO0 32 
LO0 H12 H12 H 0 1 N N N N N N 8.005  -0.078 18.697 -2.528 0.490  -1.571 H12 LO0 33 
LO0 H13 H13 H 0 1 N N N N N N 10.414 3.161  23.401 2.891  2.836  2.915  H13 LO0 34 
LO0 H14 H14 H 0 1 N N N N N N 12.038 2.668  23.989 4.497  2.190  2.502  H14 LO0 35 
LO0 H15 H15 H 0 1 N N N N N N 11.774 2.989  22.241 3.643  3.250  1.355  H15 LO0 36 
LO0 H16 H16 H 0 1 N N N N N N 15.296 -0.048 22.141 6.398  1.059  -1.341 H16 LO0 37 
# 
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 
LO0 O3  C13 DOUB N N 1  
LO0 C13 N1  SING N N 2  
LO0 C13 C14 SING N N 3  
LO0 N1  C12 DOUB N N 4  
LO0 C14 C10 SING N N 5  
LO0 C12 C11 SING N N 6  
LO0 C10 C11 DOUB N N 7  
LO0 C10 C9  SING N N 8  
LO0 C9  O2  DOUB N N 9  
LO0 C9  N   SING N N 10 
LO0 N   C8  SING N N 11 
LO0 C4  C5  DOUB Y N 12 
LO0 C4  C3  SING Y N 13 
LO0 C5  C6  SING Y N 14 
LO0 C3  C2  DOUB Y N 15 
LO0 C8  C7  SING N N 16 
LO0 O1  C6  SING N N 17 
LO0 O1  C7  SING N N 18 
LO0 C6  C1  DOUB Y N 19 
LO0 C2  C1  SING Y N 20 
LO0 C1  O   SING N N 21 
LO0 O   C   SING N N 22 
LO0 C4  H1  SING N N 23 
LO0 C5  H2  SING N N 24 
LO0 C7  H3  SING N N 25 
LO0 C7  H4  SING N N 26 
LO0 C8  H5  SING N N 27 
LO0 C8  H6  SING N N 28 
LO0 N   H7  SING N N 29 
LO0 C11 H8  SING N N 30 
LO0 C2  H9  SING N N 31 
LO0 C12 H10 SING N N 32 
LO0 C14 H11 SING N N 33 
LO0 C14 H12 SING N N 34 
LO0 C   H13 SING N N 35 
LO0 C   H14 SING N N 36 
LO0 C   H15 SING N N 37 
LO0 C3  H16 SING N N 38 
# 
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 
LO0 SMILES           ACDLabs              12.01 "O=C(NCCOc1ccccc1OC)C1=CC=NC(=O)C1"                                                                           
LO0 InChI            InChI                1.06  "InChI=1S/C15H16N2O4/c1-20-12-4-2-3-5-13(12)21-9-8-17-15(19)11-6-7-16-14(18)10-11/h2-7H,8-10H2,1H3,(H,17,19)" 
LO0 InChIKey         InChI                1.06  NGQXLOHCACFSJS-UHFFFAOYSA-N                                                                                   
LO0 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1OCCNC(=O)C2=CC=NC(=O)C2"                                                                           
LO0 SMILES           CACTVS               3.385 "COc1ccccc1OCCNC(=O)C2=CC=NC(=O)C2"                                                                           
LO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1OCCNC(=O)C2=CC=NC(=O)C2"                                                                           
LO0 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1OCCNC(=O)C2=CC=NC(=O)C2"                                                                           
# 
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 
LO0 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-2,3-dihydropyridine-4-carboxamide"         
LO0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-(2-methoxyphenoxy)ethyl]-2-oxidanylidene-3~{H}-pyridine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LO0 "Create component" 2023-08-15 RCSB 
LO0 "Initial release"  2023-11-08 RCSB 
# 
