data_W3Q
# 
_chem_comp.id                                    W3Q 
_chem_comp.name                                  "N-[(2-methoxyphenyl)methyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        180.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3Q 
_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        7FKB 
_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 
W3Q N1  N1  N 0 1 N N N 23.476 7.827  -32.783 -3.787 -0.141 1.223  N1  W3Q 1  
W3Q C7  C1  C 0 1 N N N 21.074 7.188  -35.542 -0.807 0.518  -0.827 C7  W3Q 2  
W3Q C8  C2  C 0 1 N N N 22.820 7.195  -33.787 -2.996 0.106  0.160  C8  W3Q 3  
W3Q O1  O1  O 0 1 N N N 23.144 6.079  -34.088 -3.482 0.199  -0.951 O1  W3Q 4  
W3Q C1  C3  C 0 1 Y N N 18.821 8.159  -35.940 1.371  -0.510 -0.126 C1  W3Q 5  
W3Q C5  C4  C 0 1 Y N N 20.590 8.929  -37.287 1.196  1.880  -0.197 C5  W3Q 6  
W3Q C6  C5  C 0 1 Y N N 20.156 8.108  -36.271 0.625  0.634  -0.371 C6  W3Q 7  
W3Q C4  C6  C 0 1 Y N N 19.697 9.768  -37.970 2.510  1.987  0.221  C4  W3Q 8  
W3Q C3  C7  C 0 1 Y N N 18.373 9.783  -37.631 3.254  0.849  0.470  C3  W3Q 9  
W3Q C2  C8  C 0 1 Y N N 17.937 8.988  -36.608 2.687  -0.400 0.298  C2  W3Q 10 
W3Q N   N2  N 0 1 N N N 21.803 7.854  -34.452 -1.666 0.249  0.329  N   W3Q 11 
W3Q O   O2  O 0 1 N N N 18.430 7.351  -34.950 0.812  -1.737 -0.296 O   W3Q 12 
W3Q C   C9  C 0 1 N N N 17.039 7.154  -34.896 1.638  -2.870 -0.026 C   W3Q 13 
W3Q H1  H1  H 0 1 N N N 24.220 7.363  -32.302 -4.744 -0.244 1.102  H1  W3Q 14 
W3Q H2  H2  H 0 1 N N N 23.215 8.757  -32.523 -3.399 -0.220 2.108  H2  W3Q 15 
W3Q H3  H3  H 0 1 N N N 20.481 6.365  -35.117 -1.114 1.451  -1.300 H3  W3Q 16 
W3Q H4  H4  H 0 1 N N N 21.805 6.782  -36.257 -0.895 -0.299 -1.543 H4  W3Q 17 
W3Q H5  H5  H 0 1 N N N 21.634 8.927  -37.563 0.616  2.771  -0.387 H5  W3Q 18 
W3Q H6  H6  H 0 1 N N N 20.057 10.404 -38.766 2.955  2.962  0.356  H6  W3Q 19 
W3Q H7  H7  H 0 1 N N N 17.679 10.416 -38.165 4.280  0.935  0.796  H7  W3Q 20 
W3Q H8  H8  H 0 1 N N N 16.896 9.007  -36.319 3.268  -1.289 0.493  H8  W3Q 21 
W3Q H9  H9  H 0 1 N N N 21.562 8.789  -34.191 -1.279 0.175  1.215  H9  W3Q 22 
W3Q H10 H10 H 0 1 N N N 16.796 6.482  -34.060 2.508  -2.851 -0.684 H10 W3Q 23 
W3Q H11 H11 H 0 1 N N N 16.537 8.121  -34.746 1.968  -2.840 1.013  H11 W3Q 24 
W3Q H12 H12 H 0 1 N N N 16.695 6.705  -35.840 1.071  -3.784 -0.201 H12 W3Q 25 
# 
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 
W3Q C4 C3  DOUB Y N 1  
W3Q C4 C5  SING Y N 2  
W3Q C3 C2  SING Y N 3  
W3Q C5 C6  DOUB Y N 4  
W3Q C2 C1  DOUB Y N 5  
W3Q C6 C1  SING Y N 6  
W3Q C6 C7  SING N N 7  
W3Q C1 O   SING N N 8  
W3Q C7 N   SING N N 9  
W3Q O  C   SING N N 10 
W3Q N  C8  SING N N 11 
W3Q O1 C8  DOUB N N 12 
W3Q C8 N1  SING N N 13 
W3Q N1 H1  SING N N 14 
W3Q N1 H2  SING N N 15 
W3Q C7 H3  SING N N 16 
W3Q C7 H4  SING N N 17 
W3Q C5 H5  SING N N 18 
W3Q C4 H6  SING N N 19 
W3Q C3 H7  SING N N 20 
W3Q C2 H8  SING N N 21 
W3Q N  H9  SING N N 22 
W3Q C  H10 SING N N 23 
W3Q C  H11 SING N N 24 
W3Q C  H12 SING N N 25 
# 
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 
W3Q SMILES           ACDLabs              12.01 "COc1ccccc1CNC(N)=O"                                                              
W3Q InChI            InChI                1.06  "InChI=1S/C9H12N2O2/c1-13-8-5-3-2-4-7(8)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)" 
W3Q InChIKey         InChI                1.06  BKNUTQQQAPBRAR-UHFFFAOYSA-N                                                       
W3Q SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1CNC(N)=O"                                                              
W3Q SMILES           CACTVS               3.385 "COc1ccccc1CNC(N)=O"                                                              
W3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1CNC(=O)N"                                                              
W3Q SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1CNC(=O)N"                                                              
# 
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 
W3Q "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2-methoxyphenyl)methyl]urea" 
W3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2-methoxyphenyl)methyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W3Q "Create component" 2022-09-02 RCSB 
W3Q "Initial release"  2022-11-02 RCSB 
# 
