data_A1JEP
# 
_chem_comp.id                                    A1JEP 
_chem_comp.name                                  "1-[[(2~{R},3~{R},4~{R})-3-azanyl-4-oxidanyl-oxolan-2-yl]methyl]-3-phenyl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        251.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEP 
_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        9REG 
_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 
A1JEP C12 C1  C 0 1 Y N N N N N -11.427 2.406 -28.874 4.439  -1.236 -0.553 C12 A1JEP 1  
A1JEP C10 C2  C 0 1 Y N N N N N -9.474  3.697 -28.514 6.051  0.439  0.021  C10 A1JEP 2  
A1JEP C11 C3  C 0 1 Y N N N N N -10.102 2.477 -28.536 5.741  -0.775 -0.564 C11 A1JEP 3  
A1JEP C01 C4  C 0 1 N N R N N N -18.596 5.606 -31.995 -3.770 0.647  -0.612 C01 A1JEP 4  
A1JEP C02 C5  C 0 1 N N R N N N -18.698 5.236 -33.484 -4.931 0.066  0.226  C02 A1JEP 5  
A1JEP C03 C6  C 0 1 N N N N N N -18.140 3.844 -33.550 -4.324 -1.191 0.888  C03 A1JEP 6  
A1JEP C04 C7  C 0 1 N N R N N N -17.252 4.966 -31.649 -2.598 -0.328 -0.356 C04 A1JEP 7  
A1JEP C05 C8  C 0 1 N N N N N N -16.970 4.723 -30.160 -1.276 0.438  -0.276 C05 A1JEP 8  
A1JEP C06 C9  C 0 1 N N N N N N -14.509 4.384 -29.664 1.099  -0.062 -0.066 C06 A1JEP 9  
A1JEP C07 C10 C 0 1 Y N N N N N -12.178 3.540 -29.192 3.440  -0.475 0.040  C07 A1JEP 10 
A1JEP C08 C11 C 0 1 Y N N N N N -11.528 4.767 -29.188 3.755  0.744  0.626  C08 A1JEP 11 
A1JEP C09 C12 C 0 1 Y N N N N N -10.185 4.833 -28.860 5.060  1.196  0.617  C09 A1JEP 12 
A1JEP N01 N1  N 0 1 N N N N N N -19.758 5.107 -31.281 -3.426 1.997  -0.148 N01 A1JEP 13 
A1JEP N02 N2  N 0 1 N N N N N N -15.773 3.871 -29.940 -0.168 -0.512 -0.153 N02 A1JEP 14 
A1JEP N03 N3  N 0 1 N N N N N N -13.546 3.421 -29.489 2.119  -0.937 0.047  N03 A1JEP 15 
A1JEP O01 O1  O 0 1 N N N N N N -17.841 6.087 -34.266 -6.026 -0.293 -0.618 O01 A1JEP 16 
A1JEP O02 O2  O 0 1 N N N N N N -17.377 3.674 -32.347 -2.901 -0.943 0.915  O02 A1JEP 17 
A1JEP O03 O3  O 0 1 N N N N N N -14.303 5.600 -29.644 1.323  1.133  -0.089 O03 A1JEP 18 
A1JEP H17 H1  H 0 1 N N N N N N -11.908 1.439 -28.895 4.198  -2.184 -1.009 H17 A1JEP 19 
A1JEP H15 H2  H 0 1 N N N N N N -8.435  3.770 -28.229 7.070  0.797  0.011  H15 A1JEP 20 
A1JEP H16 H3  H 0 1 N N N N N N -9.555  1.579 -28.288 6.518  -1.364 -1.028 H16 A1JEP 21 
A1JEP H03 H4  H 0 1 N N N N N N -18.520 6.699 -31.894 -4.031 0.660  -1.670 H03 A1JEP 22 
A1JEP H04 H5  H 0 1 N N N N N N -19.743 5.266 -33.825 -5.251 0.782  0.983  H04 A1JEP 23 
A1JEP H07 H6  H 0 1 N N N N N N -18.955 3.106 -33.595 -4.707 -1.308 1.902  H07 A1JEP 24 
A1JEP H06 H7  H 0 1 N N N N N N -17.494 3.731 -34.433 -4.544 -2.077 0.294  H06 A1JEP 25 
A1JEP H08 H8  H 0 1 N N N N N N -16.436 5.560 -32.086 -2.553 -1.081 -1.143 H08 A1JEP 26 
A1JEP H10 H9  H 0 1 N N N N N N -16.807 5.694 -29.669 -1.146 1.033  -1.179 H10 A1JEP 27 
A1JEP H09 H10 H 0 1 N N N N N N -17.843 4.227 -29.712 -1.289 1.095  0.594  H09 A1JEP 28 
A1JEP H13 H11 H 0 1 N N N N N N -12.069 5.667 -29.440 2.980  1.337  1.088  H13 A1JEP 29 
A1JEP H14 H12 H 0 1 N N N N N N -9.682  5.789 -28.874 5.305  2.144  1.073  H14 A1JEP 30 
A1JEP H02 H13 H 0 1 N N N N N N -19.686 5.351 -30.314 -4.208 2.626  -0.253 H02 A1JEP 31 
A1JEP H1  H14 H 0 1 N N N N N N -20.586 5.514 -31.666 -3.101 1.980  0.807  H1  A1JEP 32 
A1JEP H11 H16 H 0 1 N N N N N N -15.881 2.878 -29.993 -0.347 -1.466 -0.134 H11 A1JEP 33 
A1JEP H12 H17 H 0 1 N N N N N N -13.872 2.481 -29.589 1.937  -1.885 0.133  H12 A1JEP 34 
A1JEP H05 H18 H 0 1 N N N N N N -17.911 5.851 -35.183 -6.783 -0.663 -0.144 H05 A1JEP 35 
# 
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 
A1JEP N01 C01 SING N N 1  
A1JEP C01 C02 SING N N 2  
A1JEP C01 C04 SING N N 3  
A1JEP C02 O01 SING N N 4  
A1JEP C02 C03 SING N N 5  
A1JEP C03 O02 SING N N 6  
A1JEP O02 C04 SING N N 7  
A1JEP C04 C05 SING N N 8  
A1JEP C05 N02 SING N N 9  
A1JEP N02 C06 SING N N 10 
A1JEP C06 O03 DOUB N N 11 
A1JEP C06 N03 SING N N 12 
A1JEP N03 C07 SING N N 13 
A1JEP C07 C08 DOUB Y N 14 
A1JEP C07 C12 SING Y N 15 
A1JEP C08 C09 SING Y N 16 
A1JEP C09 C10 DOUB Y N 17 
A1JEP C10 C11 SING Y N 18 
A1JEP C11 C12 DOUB Y N 19 
A1JEP C12 H17 SING N N 20 
A1JEP C10 H15 SING N N 21 
A1JEP C11 H16 SING N N 22 
A1JEP C01 H03 SING N N 23 
A1JEP C02 H04 SING N N 24 
A1JEP C03 H07 SING N N 25 
A1JEP C03 H06 SING N N 26 
A1JEP C04 H08 SING N N 27 
A1JEP C05 H10 SING N N 28 
A1JEP C05 H09 SING N N 29 
A1JEP C08 H13 SING N N 30 
A1JEP C09 H14 SING N N 31 
A1JEP N01 H02 SING N N 32 
A1JEP N01 H1  SING N N 33 
A1JEP N02 H11 SING N N 34 
A1JEP N03 H12 SING N N 35 
A1JEP O01 H05 SING N N 36 
# 
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 
A1JEP InChI            InChI                1.06  "InChI=1S/C12H17N3O3/c13-11-9(16)7-18-10(11)6-14-12(17)15-8-4-2-1-3-5-8/h1-5,9-11,16H,6-7,13H2,(H2,14,15,17)/t9-,10-,11-/m1/s1" 
A1JEP InChIKey         InChI                1.06  DKTRRSNZKYQBDN-GMTAPVOTSA-N                                                                                                     
A1JEP SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1[C@@H](O)CO[C@@H]1CNC(=O)Nc2ccccc2"                                                                                    
A1JEP SMILES           CACTVS               3.385 "N[CH]1[CH](O)CO[CH]1CNC(=O)Nc2ccccc2"                                                                                          
A1JEP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NC[C@@H]2[C@@H]([C@H](CO2)O)N"                                                                                 
A1JEP SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NCC2C(C(CO2)O)N"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JEP 
_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~{R},3~{R},4~{R})-3-azanyl-4-oxidanyl-oxolan-2-yl]methyl]-3-phenyl-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 
A1JEP "Create component" 2025-06-03 PDBE 
A1JEP "Initial release"  2025-12-31 RCSB 
# 
