data_A1BJW
# 
_chem_comp.id                                    A1BJW 
_chem_comp.name                                  "3-{2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl}-1,3-oxazolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 F N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        315.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJW 
_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        7HQL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BJW N2  N1  N 0 1 N N N N N N -45.227 -29.255 2.622  -0.563 -0.098 0.113  N2  A1BJW 1  
A1BJW C3  C1  C 0 1 N N N N N N -45.155 -31.830 0.340  -4.979 0.636  1.500  C3  A1BJW 2  
A1BJW C6  C2  C 0 1 Y N N N N N -45.199 -29.259 4.001  0.304  -1.174 0.054  C6  A1BJW 3  
A1BJW C9  C3  C 0 1 Y N N N N N -46.390 -29.156 4.722  1.690  -0.977 0.017  C9  A1BJW 4  
A1BJW C12 C4  C 0 1 Y N N N N N -50.020 -28.827 3.519  3.391  2.455  0.068  C12 A1BJW 5  
A1BJW C14 C5  C 0 1 Y N N N N N -49.808 -28.919 5.976  4.941  0.620  -0.036 C14 A1BJW 6  
A1BJW C1  C6  C 0 1 N N N N N N -44.291 -32.933 2.161  -4.992 0.702  -0.787 C1  A1BJW 7  
A1BJW C10 C7  C 0 1 Y N N N N N -47.806 -29.041 4.480  2.566  0.205  0.025  C10 A1BJW 8  
A1BJW C11 C8  C 0 1 Y N N N N N -48.645 -28.947 3.359  2.330  1.577  0.074  C11 A1BJW 9  
A1BJW C13 C9  C 0 1 Y N N N N N -50.565 -28.842 4.807  4.694  1.977  0.014  C13 A1BJW 10 
A1BJW C15 C10 C 0 1 Y N N N N N -48.424 -29.003 5.769  3.882  -0.281 -0.030 C15 A1BJW 11 
A1BJW C2  C11 C 0 1 N N N N N N -45.949 -33.117 0.600  -6.414 0.429  0.978  C2  A1BJW 12 
A1BJW C4  C12 C 0 1 N N N N N N -43.313 -30.664 1.755  -2.734 1.022  0.224  C4  A1BJW 13 
A1BJW C5  C13 C 0 1 N N N N N N -44.034 -29.286 1.749  -2.009 -0.324 0.164  C5  A1BJW 14 
A1BJW C7  C14 C 0 1 Y N N N N N -44.007 -29.361 6.007  0.665  -3.451 -0.020 C7  A1BJW 15 
A1BJW C8  C15 C 0 1 Y N N N N N -46.238 -29.175 6.137  2.531  -2.099 -0.043 C8  A1BJW 16 
A1BJW F1  F1  F 0 1 N N N N N N -51.896 -28.773 4.919  5.728  2.847  0.009  F1  A1BJW 17 
A1BJW N1  N2  N 0 1 N N N N N N -44.232 -31.752 1.458  -4.181 0.796  0.275  N1  A1BJW 18 
A1BJW N3  N3  N 0 1 Y N N N N N -44.012 -29.350 4.659  -0.160 -2.422 0.037  N3  A1BJW 19 
A1BJW N4  N4  N 0 1 Y N N N N N -45.062 -29.282 6.832  1.973  -3.310 -0.062 N4  A1BJW 20 
A1BJW N5  N5  N 0 1 Y N N N N N -47.455 -29.095 6.707  3.833  -1.664 -0.071 N5  A1BJW 21 
A1BJW O1  O1  O 0 1 N N N N N N -43.588 -33.258 3.089  -4.599 0.798  -1.933 O1  A1BJW 22 
A1BJW O2  O2  O 0 1 N N N N N N -45.233 -33.774 1.643  -6.275 0.494  -0.471 O2  A1BJW 23 
A1BJW H9  H1  H 0 1 N N N N N N -45.722 -28.424 2.368  -0.212 0.807  0.125  H9  A1BJW 24 
A1BJW H3  H2  H 0 1 N N N N N N -44.610 -31.893 -0.613 -4.921 1.533  2.115  H3  A1BJW 25 
A1BJW H4  H3  H 0 1 N N N N N N -45.823 -30.956 0.323  -4.646 -0.237 2.062  H4  A1BJW 26 
A1BJW H12 H4  H 0 1 N N N N N N -50.662 -28.723 2.657  3.210  3.519  0.107  H12 A1BJW 27 
A1BJW H13 H5  H 0 1 N N N N N N -50.252 -28.914 6.961  5.957  0.258  -0.078 H13 A1BJW 28 
A1BJW H11 H6  H 0 1 N N N N N N -48.220 -28.968 2.367  1.318  1.951  0.117  H11 A1BJW 29 
A1BJW H2  H7  H 0 1 N N N N N N -46.975 -32.883 0.920  -6.794 -0.546 1.282  H2  A1BJW 30 
A1BJW H1  H8  H 0 1 N N N N N N -45.981 -33.743 -0.304 -7.069 1.224  1.335  H1  A1BJW 31 
A1BJW H6  H9  H 0 1 N N N N N N -42.871 -30.831 2.748  -2.420 1.565  1.116  H6  A1BJW 32 
A1BJW H5  H10 H 0 1 N N N N N N -42.516 -30.653 0.997  -2.489 1.607  -0.662 H5  A1BJW 33 
A1BJW H7  H11 H 0 1 N N N N N N -43.326 -28.518 2.095  -2.324 -0.866 -0.728 H7  A1BJW 34 
A1BJW H8  H12 H 0 1 N N N N N N -44.347 -29.059 0.719  -2.255 -0.909 1.050  H8  A1BJW 35 
A1BJW H10 H13 H 0 1 N N N N N N -43.039 -29.443 6.479  0.250  -4.447 -0.037 H10 A1BJW 36 
A1BJW H14 H14 H 0 1 N N N N N N -47.620 -29.103 7.693  4.609  -2.244 -0.112 H14 A1BJW 37 
# 
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 
A1BJW C3  C2  SING N N 1  
A1BJW C3  N1  SING N N 2  
A1BJW C2  O2  SING N N 3  
A1BJW N1  C4  SING N N 4  
A1BJW N1  C1  SING N N 5  
A1BJW O2  C1  SING N N 6  
A1BJW C5  C4  SING N N 7  
A1BJW C5  N2  SING N N 8  
A1BJW C1  O1  DOUB N N 9  
A1BJW N2  C6  SING N N 10 
A1BJW C11 C12 DOUB Y N 11 
A1BJW C11 C10 SING Y N 12 
A1BJW C12 C13 SING Y N 13 
A1BJW C6  N3  DOUB Y N 14 
A1BJW C6  C9  SING Y N 15 
A1BJW C10 C9  SING Y N 16 
A1BJW C10 C15 DOUB Y N 17 
A1BJW N3  C7  SING Y N 18 
A1BJW C9  C8  DOUB Y N 19 
A1BJW C13 F1  SING N N 20 
A1BJW C13 C14 DOUB Y N 21 
A1BJW C15 C14 SING Y N 22 
A1BJW C15 N5  SING Y N 23 
A1BJW C7  N4  DOUB Y N 24 
A1BJW C8  N5  SING Y N 25 
A1BJW C8  N4  SING Y N 26 
A1BJW N2  H9  SING N N 27 
A1BJW C3  H3  SING N N 28 
A1BJW C3  H4  SING N N 29 
A1BJW C12 H12 SING N N 30 
A1BJW C14 H13 SING N N 31 
A1BJW C11 H11 SING N N 32 
A1BJW C2  H2  SING N N 33 
A1BJW C2  H1  SING N N 34 
A1BJW C4  H6  SING N N 35 
A1BJW C4  H5  SING N N 36 
A1BJW C5  H7  SING N N 37 
A1BJW C5  H8  SING N N 38 
A1BJW C7  H10 SING N N 39 
A1BJW N5  H14 SING N N 40 
# 
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 
A1BJW SMILES           ACDLabs              14.52   "Fc1ccc2c3c(NCCN4CCOC4=O)ncnc3[NH]c2c1"                                                                                         
A1BJW InChI            InChI                1.06    "InChI=1S/C15H14FN5O2/c16-9-1-2-10-11(7-9)20-14-12(10)13(18-8-19-14)17-3-4-21-5-6-23-15(21)22/h1-2,7-8H,3-6H2,(H2,17,18,19,20)" 
A1BJW InChIKey         InChI                1.06    SBYDWOLNFDGUSQ-UHFFFAOYSA-N                                                                                                     
A1BJW SMILES_CANONICAL CACTVS               3.385   "Fc1ccc2c([nH]c3ncnc(NCCN4CCOC4=O)c23)c1"                                                                                       
A1BJW SMILES           CACTVS               3.385   "Fc1ccc2c([nH]c3ncnc(NCCN4CCOC4=O)c23)c1"                                                                                       
A1BJW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)NCCN4CCOC4=O"                                                                                       
A1BJW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1F)[nH]c3c2c(ncn3)NCCN4CCOC4=O"                                                                                       
# 
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 
A1BJW "SYSTEMATIC NAME" ACDLabs              14.52   "3-{2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl}-1,3-oxazolidin-2-one"       
A1BJW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]ethyl]-1,3-oxazolidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJW "Create component" 2024-12-09 RCSB 
A1BJW "Initial release"  2025-08-20 RCSB 
# 
