data_A1JGR
# 
_chem_comp.id                                    A1JGR 
_chem_comp.name                                  "1-(2-cyclohexylethyl)-3-cyclopropyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H27 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        305.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGR 
_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        9RJ5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JGR N1  N1  N 0 1 N N N N N N -20.820 43.358 4.617  -0.682 0.074  -0.682 N1  A1JGR 1  
A1JGR N3  N2  N 0 1 Y N N N N N -19.076 40.811 6.511  -2.781 -2.187 0.282  N3  A1JGR 2  
A1JGR C4  C1  C 0 1 Y N N N N N -20.055 41.583 6.081  -2.765 -1.160 -0.518 C4  A1JGR 3  
A1JGR C5  C2  C 0 1 N N N N N N -19.749 42.925 5.503  -1.639 -0.744 -1.430 C5  A1JGR 4  
A1JGR C6  C3  C 0 1 N N N N N N -20.882 42.685 3.291  0.442  -0.563 0.010  C6  A1JGR 5  
A1JGR C7  C4  C 0 1 N N N N N N -20.208 43.493 2.169  1.642  -0.647 -0.935 C7  A1JGR 6  
A1JGR C8  C5  C 0 1 N N N N N N -19.692 42.646 1.030  2.815  -1.312 -0.213 C8  A1JGR 7  
A1JGR C10 C6  C 0 1 N N N N N N -18.375 42.687 -1.160 4.446  -1.086 1.667  C10 A1JGR 8  
A1JGR C13 C7  C 0 1 N N N N N N -20.834 42.006 0.287  3.973  -1.509 -1.193 C13 A1JGR 9  
A1JGR C15 C8  C 0 1 N N N N N N -23.296 46.040 4.267  -0.111 3.620  0.105  C15 A1JGR 10 
A1JGR C17 C9  C 0 1 N N N N N N -22.644 47.346 4.003  0.496  4.356  1.301  C17 A1JGR 11 
A1JGR C1  C10 C 0 1 N N N N N N -21.917 38.690 7.303  -6.044 -1.033 1.104  C1  A1JGR 12 
A1JGR C2  C11 C 0 1 Y N N N N N -21.057 39.815 6.851  -4.660 -1.268 0.558  C2  A1JGR 13 
A1JGR C3  C12 C 0 1 Y N N N N N -21.306 40.986 6.259  -4.012 -0.514 -0.363 C3  A1JGR 14 
A1JGR C9  C13 C 0 1 N N N N N N -18.876 43.487 0.080  3.272  -0.421 0.944  C9  A1JGR 15 
A1JGR C11 C14 C 0 1 N N N N N N -19.493 41.906 -1.874 5.603  -1.283 0.686  C11 A1JGR 16 
A1JGR C12 C15 C 0 1 N N N N N N -20.370 41.138 -0.912 5.146  -2.174 -0.471 C12 A1JGR 17 
A1JGR C14 C16 C 0 1 N N N N N N -21.556 44.470 4.914  -0.831 1.412  -0.635 C14 A1JGR 18 
A1JGR N2  N3  N 0 1 N N N N N N -22.523 44.856 4.048  0.051  2.164  0.054  N2  A1JGR 19 
A1JGR C16 C17 C 0 1 N N N N N N -23.674 46.819 3.070  1.142  4.477  -0.082 C16 A1JGR 20 
A1JGR O1  O1  O 0 1 N N N N N N -21.353 45.128 5.959  -1.760 1.941  -1.213 O1  A1JGR 21 
A1JGR O2  O2  O 0 1 Y N N N N N -19.722 39.686 7.057  -3.825 -2.263 0.888  O2  A1JGR 22 
A1JGR H5  H1  H 0 1 N N N N N N -19.639 43.654 6.320  -2.041 -0.164 -2.261 H5  A1JGR 23 
A1JGR H6  H2  H 0 1 N N N N N N -18.810 42.868 4.933  -1.137 -1.631 -1.815 H6  A1JGR 24 
A1JGR H7  H3  H 0 1 N N N N N N -20.379 41.710 3.370  0.710  0.027  0.887  H7  A1JGR 25 
A1JGR H8  H4  H 0 1 N N N N N N -21.939 42.532 3.026  0.154  -1.567 0.322  H8  A1JGR 26 
A1JGR H9  H5  H 0 1 N N N N N N -20.943 44.205 1.766  1.373  -1.237 -1.812 H9  A1JGR 27 
A1JGR H10 H6  H 0 1 N N N N N N -19.361 44.046 2.601  1.929  0.357  -1.247 H10 A1JGR 28 
A1JGR H11 H7  H 0 1 N N N N N N -19.049 41.854 1.442  2.500  -2.280 0.177  H11 A1JGR 29 
A1JGR H14 H8  H 0 1 N N N N N N -17.932 43.395 -1.876 4.772  -0.452 2.491  H14 A1JGR 30 
A1JGR H15 H9  H 0 1 N N N N N N -17.608 41.972 -0.828 4.131  -2.055 2.056  H15 A1JGR 31 
A1JGR H21 H10 H 0 1 N N N N N N -21.495 42.800 -0.091 3.647  -2.143 -2.017 H21 A1JGR 32 
A1JGR H20 H11 H 0 1 N N N N N N -21.392 41.367 0.987  4.288  -0.541 -1.583 H20 A1JGR 33 
A1JGR H23 H12 H 0 1 N N N N N N -24.028 46.019 5.087  -1.048 4.003  -0.299 H23 A1JGR 34 
A1JGR H27 H13 H 0 1 N N N N N N -21.589 47.383 3.695  -0.041 5.225  1.683  H27 A1JGR 35 
A1JGR H26 H14 H 0 1 N N N N N N -22.870 48.214 4.640  1.017  3.759  2.049  H26 A1JGR 36 
A1JGR H3  H15 H 0 1 N N N N N N -21.290 37.905 7.750  -6.773 -1.556 0.484  H3  A1JGR 37 
A1JGR H1  H16 H 0 1 N N N N N N -22.636 39.056 8.051  -6.101 -1.409 2.125  H1  A1JGR 38 
A1JGR H2  H17 H 0 1 N N N N N N -22.463 38.277 6.442  -6.262 0.035  1.097  H2  A1JGR 39 
A1JGR H4  H18 H 0 1 N N N N N N -22.269 41.386 5.978  -4.367 0.375  -0.863 H4  A1JGR 40 
A1JGR H13 H19 H 0 1 N N N N N N -19.498 44.324 -0.270 3.587  0.547  0.555  H13 A1JGR 41 
A1JGR H12 H20 H 0 1 N N N N N N -18.002 43.880 0.621  2.448  -0.281 1.643  H12 A1JGR 42 
A1JGR H16 H21 H 0 1 N N N N N N -20.120 42.618 -2.431 5.918  -0.315 0.297  H16 A1JGR 43 
A1JGR H17 H22 H 0 1 N N N N N N -19.033 41.195 -2.576 6.439  -1.757 1.201  H17 A1JGR 44 
A1JGR H18 H23 H 0 1 N N N N N N -21.258 40.779 -1.453 4.831  -3.142 -0.081 H18 A1JGR 45 
A1JGR H19 H24 H 0 1 N N N N N N -19.803 40.278 -0.527 5.971  -2.314 -1.169 H19 A1JGR 46 
A1JGR H22 H25 H 0 1 N N N N N N -22.701 44.300 3.236  0.792  1.742  0.516  H22 A1JGR 47 
A1JGR H25 H26 H 0 1 N N N N N N -23.381 46.467 2.070  2.087  3.959  -0.243 H25 A1JGR 48 
A1JGR H24 H27 H 0 1 N N N N N N -24.663 47.298 3.015  1.029  5.424  -0.609 H24 A1JGR 49 
# 
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 
A1JGR C1  C2  SING N N 1  
A1JGR C3  C2  DOUB Y N 2  
A1JGR C3  C4  SING Y N 3  
A1JGR C5  C4  SING N N 4  
A1JGR C5  N1  SING N N 5  
A1JGR C6  N1  SING N N 6  
A1JGR C7  C6  SING N N 7  
A1JGR C7  C8  SING N N 8  
A1JGR C9  C8  SING N N 9  
A1JGR C10 C9  SING N N 10 
A1JGR C11 C10 SING N N 11 
A1JGR C12 C11 SING N N 12 
A1JGR C12 C13 SING N N 13 
A1JGR C14 N1  SING N N 14 
A1JGR C14 N2  SING N N 15 
A1JGR C15 N2  SING N N 16 
A1JGR C16 C15 SING N N 17 
A1JGR C17 C16 SING N N 18 
A1JGR O1  C14 DOUB N N 19 
A1JGR C4  N3  DOUB Y N 20 
A1JGR O2  N3  SING Y N 21 
A1JGR O2  C2  SING Y N 22 
A1JGR C13 C8  SING N N 23 
A1JGR C17 C15 SING N N 24 
A1JGR C5  H5  SING N N 25 
A1JGR C5  H6  SING N N 26 
A1JGR C6  H7  SING N N 27 
A1JGR C6  H8  SING N N 28 
A1JGR C7  H9  SING N N 29 
A1JGR C7  H10 SING N N 30 
A1JGR C8  H11 SING N N 31 
A1JGR C10 H14 SING N N 32 
A1JGR C10 H15 SING N N 33 
A1JGR C13 H21 SING N N 34 
A1JGR C13 H20 SING N N 35 
A1JGR C15 H23 SING N N 36 
A1JGR C17 H27 SING N N 37 
A1JGR C17 H26 SING N N 38 
A1JGR C1  H3  SING N N 39 
A1JGR C1  H1  SING N N 40 
A1JGR C1  H2  SING N N 41 
A1JGR C3  H4  SING N N 42 
A1JGR C9  H13 SING N N 43 
A1JGR C9  H12 SING N N 44 
A1JGR C11 H16 SING N N 45 
A1JGR C11 H17 SING N N 46 
A1JGR C12 H18 SING N N 47 
A1JGR C12 H19 SING N N 48 
A1JGR N2  H22 SING N N 49 
A1JGR C16 H25 SING N N 50 
A1JGR C16 H24 SING N N 51 
# 
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 
A1JGR InChI            InChI                1.06  "InChI=1S/C17H27N3O2/c1-13-11-16(19-22-13)12-20(17(21)18-15-7-8-15)10-9-14-5-3-2-4-6-14/h11,14-15H,2-10,12H2,1H3,(H,18,21)" 
A1JGR InChIKey         InChI                1.06  VJGMJLHHJYCGIH-UHFFFAOYSA-N                                                                                                 
A1JGR SMILES_CANONICAL CACTVS               3.385 "Cc1onc(CN(CCC2CCCCC2)C(=O)NC3CC3)c1"                                                                                       
A1JGR SMILES           CACTVS               3.385 "Cc1onc(CN(CCC2CCCCC2)C(=O)NC3CC3)c1"                                                                                       
A1JGR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)CN(CCC2CCCCC2)C(=O)NC3CC3"                                                                                       
A1JGR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)CN(CCC2CCCCC2)C(=O)NC3CC3"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JGR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-(2-cyclohexylethyl)-3-cyclopropyl-1-[(5-methyl-1,2-oxazol-3-yl)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 
A1JGR "Create component" 2025-06-12 PDBE 
A1JGR "Initial release"  2025-07-09 RCSB 
# 
