data_A1JER
# 
_chem_comp.id                                    A1JER 
_chem_comp.name                                  "(3~{R})-3-[4-(5-chloranylthiophen-2-yl)-1~{H}-imidazol-2-yl]morpholine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 Cl N3 O S" 
_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                        269.750 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JER 
_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        9RE9 
_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 
A1JER C01  C1  C  0 1 Y N N N N N -10.833 3.630 -28.942 -4.178 -0.380 -0.007 C01  A1JER 1  
A1JER C02  C2  C  0 1 Y N N N N N -10.390 4.916 -28.987 -3.473 -1.470 -0.323 C02  A1JER 2  
A1JER C03  C3  C  0 1 Y N N N N N -11.384 5.798 -29.325 -2.105 -1.285 -0.379 C03  A1JER 3  
A1JER C04  C4  C  0 1 Y N N N N N -12.638 5.289 -29.540 -1.695 -0.031 -0.106 C04  A1JER 4  
A1JER C05  C5  C  0 1 Y N N N N N -13.951 5.904 -29.887 -0.288 0.425  -0.100 C05  A1JER 5  
A1JER C06  C6  C  0 1 Y N N N N N -14.226 7.206 -30.214 0.147  1.685  0.173  C06  A1JER 6  
A1JER C07  C7  C  0 1 Y N N N N N -16.194 6.078 -30.253 1.869  0.400  -0.265 C07  A1JER 7  
A1JER C08  C8  C  0 1 N N R N N N -17.691 5.935 -30.412 3.281  -0.079 -0.483 C08  A1JER 8  
A1JER C09  C9  C  0 1 N N N N N N -18.360 5.259 -29.191 3.562  -1.273 0.433  C09  A1JER 9  
A1JER C10  C10 C  0 1 N N N N N N -20.464 5.571 -30.448 5.869  -0.645 0.577  C10  A1JER 10 
A1JER C11  C11 C  0 1 N N N N N N -19.665 5.707 -31.777 5.611  0.556  -0.338 C11  A1JER 11 
A1JER N01  N1  N  0 1 Y N N N N N -15.617 7.356 -30.462 1.511  1.660  0.066  N01  A1JER 12 
A1JER N02  N2  N  0 1 Y N N N N N -15.168 5.185 -29.887 0.797  -0.335 -0.359 N02  A1JER 13 
A1JER N03  N3  N  0 1 N N N N N N -18.213 5.457 -31.721 4.222  1.005  -0.168 N03  A1JER 14 
A1JER O01  O1  O  0 1 N N N N N N -19.775 5.476 -29.163 4.925  -1.677 0.278  O01  A1JER 15 
A1JER S01  S1  S  0 1 Y N N N N N -12.506 3.571 -29.288 -3.091 0.980  0.242  S01  A1JER 16 
A1JER CL01 CL1 CL 0 0 N N N N N N -10.032 2.137 -28.599 -5.908 -0.314 0.130  CL01 A1JER 17 
A1JER H01  H1  H  0 1 N N N N N N -9.371  5.209 -28.780 -3.938 -2.424 -0.520 H01  A1JER 18 
A1JER H02  H2  H  0 1 N N N N N N -11.186 6.856 -29.418 -1.419 -2.082 -0.623 H02  A1JER 19 
A1JER H03  H3  H  0 1 N N N N N N -13.495 7.999 -30.274 -0.465 2.538  0.424  H03  A1JER 20 
A1JER H05  H4  H  0 1 N N N N N N -18.054 6.972 -30.352 3.407  -0.381 -1.523 H05  A1JER 21 
A1JER H06  H5  H  0 1 N N N N N N -18.168 4.177 -29.235 3.383  -0.987 1.470  H06  A1JER 22 
A1JER H07  H6  H  0 1 N N N N N N -17.920 5.672 -28.272 2.904  -2.100 0.165  H07  A1JER 23 
A1JER H09  H7  H  0 1 N N N N N N -21.076 4.662 -30.543 6.880  -1.017 0.412  H09  A1JER 24 
A1JER H08  H8  H  0 1 N N N N N N -21.121 6.451 -30.386 5.758  -0.340 1.617  H08  A1JER 25 
A1JER H10  H9  H  0 1 N N N N N N -20.096 4.994 -32.496 6.291  1.366  -0.075 H10  A1JER 26 
A1JER H11  H10 H  0 1 N N N N N N -19.810 6.733 -32.146 5.775  0.265  -1.375 H11  A1JER 27 
A1JER H04  H11 H  0 1 N N N N N N -16.093 8.194 -30.730 2.111  2.410  0.204  H04  A1JER 28 
A1JER H12  H13 H  0 1 N N N N N N -17.759 5.949 -32.463 4.034  1.822  -0.731 H12  A1JER 29 
# 
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 
A1JER CL01 C01 SING N N 1  
A1JER C01  C02 DOUB Y N 2  
A1JER C01  S01 SING Y N 3  
A1JER C02  C03 SING Y N 4  
A1JER C03  C04 DOUB Y N 5  
A1JER C04  S01 SING Y N 6  
A1JER C04  C05 SING N N 7  
A1JER C05  C06 DOUB Y N 8  
A1JER C05  N02 SING Y N 9  
A1JER C06  N01 SING Y N 10 
A1JER N01  C07 SING Y N 11 
A1JER C07  N02 DOUB Y N 12 
A1JER C07  C08 SING N N 13 
A1JER C08  C09 SING N N 14 
A1JER C08  N03 SING N N 15 
A1JER C09  O01 SING N N 16 
A1JER O01  C10 SING N N 17 
A1JER C10  C11 SING N N 18 
A1JER C11  N03 SING N N 19 
A1JER C02  H01 SING N N 20 
A1JER C03  H02 SING N N 21 
A1JER C06  H03 SING N N 22 
A1JER C08  H05 SING N N 23 
A1JER C09  H06 SING N N 24 
A1JER C09  H07 SING N N 25 
A1JER C10  H09 SING N N 26 
A1JER C10  H08 SING N N 27 
A1JER C11  H10 SING N N 28 
A1JER C11  H11 SING N N 29 
A1JER N01  H04 SING N N 30 
A1JER N03  H12 SING N N 31 
# 
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 
A1JER InChI            InChI                1.06  "InChI=1S/C11H12ClN3OS/c12-10-2-1-9(17-10)7-5-14-11(15-7)8-6-16-4-3-13-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)" 
A1JER InChIKey         InChI                1.06  BPWAXWDRVQSCAM-UHFFFAOYSA-N                                                                              
A1JER SMILES_CANONICAL CACTVS               3.385 "Clc1sc(cc1)c2c[nH]c(n2)[C@@H]3COCCN3"                                                                   
A1JER SMILES           CACTVS               3.385 "Clc1sc(cc1)c2c[nH]c(n2)[CH]3COCCN3"                                                                     
A1JER SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1c2c[nH]c(n2)[C@@H]3COCCN3)Cl"                                                                   
A1JER SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1c2c[nH]c(n2)C3COCCN3)Cl"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JER 
_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        "(3~{R})-3-[4-(5-chloranylthiophen-2-yl)-1~{H}-imidazol-2-yl]morpholine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JER "Create component" 2025-06-03 PDBE 
A1JER "Initial release"  2025-12-31 RCSB 
# 
