data_LV9
# 
_chem_comp.id                                    LV9 
_chem_comp.name                                  "N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N3 O2" 
_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                        311.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LV9 
_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        7GCW 
_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 
LV9 N1  N1  N 0 1 Y N N N N N 7.185  0.702  17.165 5.016  -0.872 -0.662 N1  LV9 1  
LV9 C4  C1  C 0 1 Y N N N N N 6.084  1.462  17.131 5.488  -0.126 0.318  C4  LV9 2  
LV9 C5  C2  C 0 1 Y N N N N N 7.516  0.154  18.336 3.779  -0.744 -1.098 C5  LV9 3  
LV9 C6  C3  C 0 1 N N N N N N 9.955  -0.943 23.116 -1.750 0.885  0.386  C6  LV9 4  
LV9 C7  C4  C 0 1 N N N N N N 11.040 -1.758 22.377 -1.737 -0.217 1.447  C7  LV9 5  
LV9 C8  C5  C 0 1 Y N N N N N 12.375 -1.880 23.073 -1.793 -1.564 0.773  C8  LV9 6  
LV9 C10 C6  C 0 1 Y N N N N N 13.856 -3.042 24.587 -0.674 -3.445 -0.198 C10 LV9 7  
LV9 C13 C7  C 0 1 Y N N N N N 13.411 -1.002 22.779 -3.015 -2.151 0.502  C13 LV9 8  
LV9 C15 C8  C 0 1 N N N N N N 8.510  -0.808 25.159 -3.125 2.024  -1.357 C15 LV9 9  
LV9 C17 C9  C 0 1 N N N N N N 10.468 0.460  23.482 -1.567 2.248  1.061  C17 LV9 10 
LV9 N   N2  N 0 1 N N N N N N 7.294  0.054  20.781 1.608  0.322  -0.998 N   LV9 11 
LV9 N2  N3  N 0 1 N N N N N N 8.769  -0.813 22.259 -0.661 0.662  -0.568 N2  LV9 12 
LV9 C11 C10 C 0 1 Y N N N N N 14.868 -2.155 24.297 -1.896 -4.034 -0.465 C11 LV9 13 
LV9 C1  C11 C 0 1 Y N N N N N 6.777  0.331  19.503 2.921  0.190  -0.533 C1  LV9 14 
LV9 O1  O1  O 0 1 N N N N N N 9.046  0.491  25.479 -2.919 3.259  -0.668 O1  LV9 15 
LV9 C2  C12 C 0 1 Y N N N N N 5.616  1.088  19.425 3.388  0.994  0.505  C2  LV9 16 
LV9 C16 C13 C 0 1 N N N N N N 9.432  1.215  24.299 -1.660 3.350  0.003  C16 LV9 17 
LV9 C9  C14 C 0 1 Y N N N N N 12.615 -2.905 23.981 -0.623 -2.210 0.420  C9  LV9 18 
LV9 C12 C15 C 0 1 Y N N N N N 14.646 -1.135 23.393 -3.066 -3.386 -0.117 C12 LV9 19 
LV9 C14 C16 C 0 1 N N N N N N 9.512  -1.659 24.402 -3.091 0.869  -0.353 C14 LV9 20 
LV9 C   C17 C 0 1 N N N N N N 8.608  -0.080 21.139 0.615  0.624  -0.138 C   LV9 21 
LV9 O   O2  O 0 1 N N N N N N 9.537  0.470  20.539 0.872  0.864  1.026  O   LV9 22 
LV9 C3  C18 C 0 1 Y N N N N N 5.272  1.677  18.224 4.695  0.826  0.931  C3  LV9 23 
LV9 H1  H1  H 0 1 N N N N N N 5.817  1.933  16.196 6.508  -0.261 0.646  H1  LV9 24 
LV9 H2  H2  H 0 1 N N N N N N 8.404  -0.459 18.381 3.428  -1.373 -1.903 H2  LV9 25 
LV9 H3  H3  H 0 1 N N N N N N 11.213 -1.279 21.402 -0.823 -0.144 2.037  H3  LV9 26 
LV9 H4  H4  H 0 1 N N N N N N 10.649 -2.774 22.222 -2.602 -0.102 2.101  H4  LV9 27 
LV9 H5  H5  H 0 1 N N N N N N 14.028 -3.846 25.287 0.241  -3.951 -0.470 H5  LV9 28 
LV9 H6  H6  H 0 1 N N N N N N 13.252 -0.208 22.065 -3.929 -1.645 0.774  H6  LV9 29 
LV9 H7  H7  H 0 1 N N N N N N 7.611  -0.679 24.538 -4.094 2.044  -1.856 H7  LV9 30 
LV9 H8  H8  H 0 1 N N N N N N 8.240  -1.322 26.093 -2.337 1.886  -2.098 H8  LV9 31 
LV9 H9  H9  H 0 1 N N N N N N 11.392 0.364  24.071 -2.349 2.393  1.807  H9  LV9 32 
LV9 H10 H10 H 0 1 N N N N N N 10.678 1.020  22.559 -0.591 2.288  1.544  H10 LV9 33 
LV9 H11 H11 H 0 1 N N N N N N 6.623  -0.058 21.514 1.412  0.195  -1.940 H11 LV9 34 
LV9 H12 H12 H 0 1 N N N N N N 7.970  -1.342 22.546 -0.859 0.540  -1.510 H12 LV9 35 
LV9 H13 H13 H 0 1 N N N N N N 15.831 -2.256 24.774 -1.936 -5.001 -0.945 H13 LV9 36 
LV9 H14 H14 H 0 1 N N N N N N 4.988  1.215  20.295 2.746  1.730  0.965  H14 LV9 37 
LV9 H15 H15 H 0 1 N N N N N N 9.855  2.185  24.600 -1.574 4.324  0.484  H15 LV9 38 
LV9 H16 H16 H 0 1 N N N N N N 8.540  1.381  23.676 -0.853 3.228  -0.720 H16 LV9 39 
LV9 H17 H17 H 0 1 N N N N N N 11.826 -3.603 24.218 0.332  -1.749 0.628  H17 LV9 40 
LV9 H18 H18 H 0 1 N N N N N N 15.438 -0.438 23.164 -4.021 -3.845 -0.328 H18 LV9 41 
LV9 H19 H19 H 0 1 N N N N N N 9.047  -2.621 24.140 -3.204 -0.077 -0.882 H19 LV9 42 
LV9 H20 H20 H 0 1 N N N N N N 10.391 -1.838 25.039 -3.904 0.986  0.364  H20 LV9 43 
LV9 H21 H21 H 0 1 N N N N N N 4.388  2.292  18.143 5.090  1.432  1.733  H21 LV9 44 
# 
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 
LV9 C4  N1  DOUB Y N 1  
LV9 C4  C3  SING Y N 2  
LV9 N1  C5  SING Y N 3  
LV9 C3  C2  DOUB Y N 4  
LV9 C5  C1  DOUB Y N 5  
LV9 C2  C1  SING Y N 6  
LV9 C1  N   SING N N 7  
LV9 O   C   DOUB N N 8  
LV9 N   C   SING N N 9  
LV9 C   N2  SING N N 10 
LV9 N2  C6  SING N N 11 
LV9 C7  C8  SING N N 12 
LV9 C7  C6  SING N N 13 
LV9 C13 C8  DOUB Y N 14 
LV9 C13 C12 SING Y N 15 
LV9 C8  C9  SING Y N 16 
LV9 C6  C17 SING N N 17 
LV9 C6  C14 SING N N 18 
LV9 C12 C11 DOUB Y N 19 
LV9 C17 C16 SING N N 20 
LV9 C9  C10 DOUB Y N 21 
LV9 C11 C10 SING Y N 22 
LV9 C16 O1  SING N N 23 
LV9 C14 C15 SING N N 24 
LV9 C15 O1  SING N N 25 
LV9 C4  H1  SING N N 26 
LV9 C5  H2  SING N N 27 
LV9 C7  H3  SING N N 28 
LV9 C7  H4  SING N N 29 
LV9 C10 H5  SING N N 30 
LV9 C13 H6  SING N N 31 
LV9 C15 H7  SING N N 32 
LV9 C15 H8  SING N N 33 
LV9 C17 H9  SING N N 34 
LV9 C17 H10 SING N N 35 
LV9 N   H11 SING N N 36 
LV9 N2  H12 SING N N 37 
LV9 C11 H13 SING N N 38 
LV9 C2  H14 SING N N 39 
LV9 C16 H15 SING N N 40 
LV9 C16 H16 SING N N 41 
LV9 C9  H17 SING N N 42 
LV9 C12 H18 SING N N 43 
LV9 C14 H19 SING N N 44 
LV9 C14 H20 SING N N 45 
LV9 C3  H21 SING N N 46 
# 
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 
LV9 SMILES           ACDLabs              12.01 "O=C(NC1(CCOCC1)Cc1ccccc1)Nc1cccnc1"                                                                                              
LV9 InChI            InChI                1.06  "InChI=1S/C18H21N3O2/c22-17(20-16-7-4-10-19-14-16)21-18(8-11-23-12-9-18)13-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H2,20,21,22)" 
LV9 InChIKey         InChI                1.06  QJWPFRCAJGJSOH-UHFFFAOYSA-N                                                                                                       
LV9 SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cccnc1)NC2(CCOCC2)Cc3ccccc3"                                                                                              
LV9 SMILES           CACTVS               3.385 "O=C(Nc1cccnc1)NC2(CCOCC2)Cc3ccccc3"                                                                                              
LV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2(CCOCC2)NC(=O)Nc3cccnc3"                                                                                            
LV9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2(CCOCC2)NC(=O)Nc3cccnc3"                                                                                            
# 
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 
LV9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)urea"       
LV9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(phenylmethyl)oxan-4-yl]-3-pyridin-3-yl-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 
LV9 "Create component" 2023-08-15 RCSB 
LV9 "Initial release"  2023-11-08 RCSB 
# 
