data_A1JEI
# 
_chem_comp.id                                    A1JEI 
_chem_comp.name                                  "1-[[(2~{R},3~{S},6~{S})-6-(2-hydroxyethyl)-3-oxidanyl-oxan-2-yl]methyl]-3-phenyl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 N2 O4" 
_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                        294.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEI 
_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        9REQ 
_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 
A1JEI C10 C1  C 0 1 Y N N N N N -12.111 3.677 -29.638 -3.644 0.009  -0.391 C10 A1JEI 1  
A1JEI C11 C2  C 0 1 Y N N N N N -11.438 2.493 -29.365 -3.806 0.084  0.986  C11 A1JEI 2  
A1JEI C12 C3  C 0 1 Y N N N N N -10.092 2.501 -28.986 -5.074 0.170  1.528  C12 A1JEI 3  
A1JEI C13 C4  C 0 1 Y N N N N N -9.406  3.677 -28.830 -6.181 0.182  0.700  C13 A1JEI 4  
A1JEI C14 C5  C 0 1 Y N N N N N -10.058 4.863 -29.105 -6.023 0.107  -0.672 C14 A1JEI 5  
A1JEI C15 C6  C 0 1 Y N N N N N -11.388 4.852 -29.487 -4.758 0.021  -1.219 C15 A1JEI 6  
A1JEI C01 C7  C 0 1 N N N N N N -18.936 3.842 -33.822 3.914  -0.090 1.276  C01 A1JEI 7  
A1JEI C02 C8  C 0 1 N N S N N N -18.123 5.123 -33.886 2.808  0.673  0.542  C02 A1JEI 8  
A1JEI C03 C9  C 0 1 N N R N N N -17.815 5.196 -31.406 2.263  -1.246 -0.789 C03 A1JEI 9  
A1JEI C04 C10 C 0 1 N N S N N N -18.474 3.810 -31.332 3.347  -2.086 -0.109 C04 A1JEI 10 
A1JEI C05 C11 C 0 1 N N N N N N -19.523 3.593 -32.437 3.553  -1.579 1.321  C05 A1JEI 11 
A1JEI C06 C12 C 0 1 N N N N N N -18.825 6.813 -35.596 2.031  2.934  -0.181 C06 A1JEI 12 
A1JEI C07 C13 C 0 1 N N N N N N -18.993 6.360 -34.155 3.190  2.151  0.440  C07 A1JEI 13 
A1JEI C08 C14 C 0 1 N N N N N N -16.673 5.460 -30.401 0.940  -1.418 -0.041 C08 A1JEI 14 
A1JEI C09 C15 C 0 1 N N N N N N -14.385 4.707 -30.056 -1.383 -0.723 -0.282 C09 A1JEI 15 
A1JEI N01 N1  N 0 1 N N N N N N -15.719 4.346 -30.193 -0.123 -0.710 -0.759 N01 A1JEI 16 
A1JEI N02 N2  N 0 1 N N N N N N -13.497 3.652 -29.909 -2.361 -0.072 -0.943 N02 A1JEI 17 
A1JEI O01 O1  O 0 1 N N N N N N -17.294 5.410 -32.737 2.647  0.130  -0.770 O01 A1JEI 18 
A1JEI O02 O2  O 0 1 N N N N N N -19.541 8.015 -35.816 2.388  4.315  -0.276 O02 A1JEI 19 
A1JEI O03 O3  O 0 1 N N N N N N -19.071 3.568 -30.050 4.571  -1.969 -0.838 O03 A1JEI 20 
A1JEI O04 O4  O 0 1 N N N N N N -14.054 5.868 -30.127 -1.638 -1.321 0.746  O04 A1JEI 21 
A1JEI H18 H1  H 0 1 N N N N N N -11.962 1.552 -29.447 -2.941 0.075  1.634  H18 A1JEI 22 
A1JEI H19 H2  H 0 1 N N N N N N -9.584  1.564 -28.813 -5.200 0.228  2.599  H19 A1JEI 23 
A1JEI H20 H3  H 0 1 N N N N N N -8.378  3.676 -28.499 -7.172 0.248  1.125  H20 A1JEI 24 
A1JEI H21 H4  H 0 1 N N N N N N -9.529  5.801 -29.022 -6.890 0.116  -1.316 H21 A1JEI 25 
A1JEI H22 H5  H 0 1 N N N N N N -11.882 5.794 -29.675 -4.636 -0.037 -2.291 H22 A1JEI 26 
A1JEI H02 H6  H 0 1 N N N N N N -18.284 2.996 -34.086 4.859  0.040  0.748  H02 A1JEI 27 
A1JEI H01 H7  H 0 1 N N N N N N -19.760 3.910 -34.548 4.008  0.292  2.292  H01 A1JEI 28 
A1JEI H03 H8  H 0 1 N N N N N N -17.454 5.023 -34.754 1.872  0.576  1.093  H03 A1JEI 29 
A1JEI H04 H9  H 0 1 N N N N N N -18.599 5.943 -31.214 2.142  -1.575 -1.821 H04 A1JEI 30 
A1JEI H05 H10 H 0 1 N N N N N N -17.680 3.066 -31.490 3.036  -3.131 -0.084 H05 A1JEI 31 
A1JEI H06 H11 H 0 1 N N N N N N -20.362 4.286 -32.275 4.363  -2.136 1.793  H06 A1JEI 32 
A1JEI H07 H12 H 0 1 N N N N N N -19.888 2.557 -32.385 2.635  -1.714 1.892  H07 A1JEI 33 
A1JEI H09 H13 H 0 1 N N N N N N -19.209 6.033 -36.270 1.821  2.544  -1.176 H09 A1JEI 34 
A1JEI H10 H14 H 0 1 N N N N N N -17.758 6.983 -35.802 1.145  2.830  0.445  H10 A1JEI 35 
A1JEI H11 H15 H 0 1 N N N N N N -20.048 6.109 -33.973 3.400  2.541  1.436  H11 A1JEI 36 
A1JEI H12 H16 H 0 1 N N N N N N -18.688 7.173 -33.480 4.076  2.255  -0.185 H12 A1JEI 37 
A1JEI H13 H17 H 0 1 N N N N N N -16.102 6.329 -30.761 0.693  -2.477 0.022  H13 A1JEI 38 
A1JEI H14 H18 H 0 1 N N N N N N -17.129 5.698 -29.429 1.035  -1.006 0.964  H14 A1JEI 39 
A1JEI H16 H19 H 0 1 N N N N N N -16.017 3.392 -30.154 0.081  -0.233 -1.579 H16 A1JEI 40 
A1JEI H17 H20 H 0 1 N N N N N N -13.896 2.741 -30.010 -2.175 0.340  -1.801 H17 A1JEI 41 
A1JEI H08 H21 H 0 1 N N N N N N -19.430 8.290 -36.719 1.699  4.873  -0.662 H08 A1JEI 42 
A1JEI H15 H22 H 0 1 N N N N N N -19.467 2.704 -30.042 5.303  -2.476 -0.463 H15 A1JEI 43 
# 
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 
A1JEI C01 C05 SING N N 1  
A1JEI C01 C02 SING N N 2  
A1JEI C02 O01 SING N N 3  
A1JEI C02 C07 SING N N 4  
A1JEI O01 C03 SING N N 5  
A1JEI C03 C04 SING N N 6  
A1JEI C03 C08 SING N N 7  
A1JEI C04 C05 SING N N 8  
A1JEI C04 O03 SING N N 9  
A1JEI O02 C06 SING N N 10 
A1JEI C06 C07 SING N N 11 
A1JEI C08 N01 SING N N 12 
A1JEI N01 C09 SING N N 13 
A1JEI C09 N02 SING N N 14 
A1JEI C09 O04 DOUB N N 15 
A1JEI N02 C10 SING N N 16 
A1JEI C10 C11 DOUB Y N 17 
A1JEI C10 C15 SING Y N 18 
A1JEI C11 C12 SING Y N 19 
A1JEI C12 C13 DOUB Y N 20 
A1JEI C13 C14 SING Y N 21 
A1JEI C14 C15 DOUB Y N 22 
A1JEI C11 H18 SING N N 23 
A1JEI C12 H19 SING N N 24 
A1JEI C13 H20 SING N N 25 
A1JEI C14 H21 SING N N 26 
A1JEI C15 H22 SING N N 27 
A1JEI C01 H02 SING N N 28 
A1JEI C01 H01 SING N N 29 
A1JEI C02 H03 SING N N 30 
A1JEI C03 H04 SING N N 31 
A1JEI C04 H05 SING N N 32 
A1JEI C05 H06 SING N N 33 
A1JEI C05 H07 SING N N 34 
A1JEI C06 H09 SING N N 35 
A1JEI C06 H10 SING N N 36 
A1JEI C07 H11 SING N N 37 
A1JEI C07 H12 SING N N 38 
A1JEI C08 H13 SING N N 39 
A1JEI C08 H14 SING N N 40 
A1JEI N01 H16 SING N N 41 
A1JEI N02 H17 SING N N 42 
A1JEI O02 H08 SING N N 43 
A1JEI O03 H15 SING N N 44 
# 
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 
A1JEI InChI            InChI                1.06  "InChI=1S/C15H22N2O4/c18-9-8-12-6-7-13(19)14(21-12)10-16-15(20)17-11-4-2-1-3-5-11/h1-5,12-14,18-19H,6-10H2,(H2,16,17,20)/t12-,13+,14?/m1/s1" 
A1JEI InChIKey         InChI                1.06  POOIMVMZLXGVND-AMIUJLCOSA-N                                                                                                                  
A1JEI SMILES_CANONICAL CACTVS               3.385 "OCC[C@@H]1CC[C@H](O)[C@@H](CNC(=O)Nc2ccccc2)O1"                                                                                             
A1JEI SMILES           CACTVS               3.385 "OCC[CH]1CC[CH](O)[CH](CNC(=O)Nc2ccccc2)O1"                                                                                                  
A1JEI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NC[C@@H]2[C@H](CC[C@H](O2)CCO)O"                                                                                            
A1JEI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NCC2C(CCC(O2)CCO)O"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JEI 
_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~{S},6~{S})-6-(2-hydroxyethyl)-3-oxidanyl-oxan-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 
A1JEI "Create component" 2025-06-03 PDBE 
A1JEI "Initial release"  2025-12-31 RCSB 
# 
