data_A1BMP
# 
_chem_comp.id                                    A1BMP 
_chem_comp.name                                  "3-fluoro-N-[(4S)-oxepan-4-yl]pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        210.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMP 
_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        7HSI 
_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 
A1BMP N1  N1  N 0 1 Y N N N N N -24.190 -35.050 19.844 1.418  1.133  -0.438 N1  A1BMP 1  
A1BMP C4  C1  C 0 1 Y N N N N N -25.100 -35.772 20.524 2.501  1.882  -0.528 C4  A1BMP 2  
A1BMP C5  C2  C 0 1 Y N N N N N -24.621 -33.970 19.152 1.481  -0.139 -0.077 C5  A1BMP 3  
A1BMP C6  C3  C 0 1 N N S N N N -22.308 -33.317 18.360 -0.978 -0.275 -0.306 C6  A1BMP 4  
A1BMP C7  C4  C 0 1 N N N N N N -21.685 -32.760 19.637 -1.913 -1.318 -0.727 C7  A1BMP 5  
A1BMP C8  C5  C 0 1 N N N N N N -20.300 -32.175 19.426 -3.291 -0.741 -1.110 C8  A1BMP 6  
A1BMP C10 C6  C 0 1 N N N N N N -20.406 -35.035 18.107 -2.537 1.470  0.507  C10 A1BMP 7  
A1BMP C1  C7  C 0 1 Y N N N N N -25.974 -33.629 19.163 2.707  -0.731 0.221  C1  A1BMP 8  
A1BMP C11 C8  C 0 1 N N N N N N -21.871 -34.711 17.907 -1.482 0.487  0.937  C11 A1BMP 9  
A1BMP C2  C9  C 0 1 Y N N N N N -26.885 -34.343 19.893 3.860  0.030  0.134  C2  A1BMP 10 
A1BMP C3  C10 C 0 1 Y N N N N N -26.437 -35.451 20.587 3.748  1.361  -0.248 C3  A1BMP 11 
A1BMP C9  C11 C 0 1 N N N N N N -19.231 -33.169 19.049 -4.053 -0.431 0.148  C9  A1BMP 12 
A1BMP F1  F1  F 0 1 N N N N N N -26.371 -32.564 18.440 2.770  -2.029 0.589  F1  A1BMP 13 
A1BMP N2  N2  N 0 1 N N N N N N -23.770 -33.220 18.410 0.314  -0.891 0.005  N2  A1BMP 14 
A1BMP O1  O1  O 0 1 N N N N N N -19.507 -33.953 17.894 -3.871 0.929  0.590  O1  A1BMP 15 
A1BMP H3  H1  H 0 1 N N N N N N -24.762 -36.653 21.050 2.411  2.916  -0.826 H3  A1BMP 16 
A1BMP H5  H2  H 0 1 N N N N N N -21.986 -32.636 17.558 -0.844 0.432  -1.125 H5  A1BMP 17 
A1BMP H7  H3  H 0 1 N N N N N N -22.342 -31.969 20.029 -1.496 -1.841 -1.588 H7  A1BMP 18 
A1BMP H6  H4  H 0 1 N N N N N N -21.611 -33.574 20.373 -2.042 -2.029 0.089  H6  A1BMP 19 
A1BMP H9  H5  H 0 1 N N N N N N -20.366 -31.426 18.623 -3.156 0.172  -1.691 H9  A1BMP 20 
A1BMP H8  H6  H 0 1 N N N N N N -19.993 -31.684 20.361 -3.842 -1.473 -1.701 H8  A1BMP 21 
A1BMP H13 H7  H 0 1 N N N N N N -20.138 -35.841 17.408 -2.474 2.353  1.143  H13 A1BMP 22 
A1BMP H12 H8  H 0 1 N N N N N N -20.274 -35.387 19.141 -2.343 1.765  -0.524 H12 A1BMP 23 
A1BMP H15 H9  H 0 1 N N N N N N -22.095 -34.804 16.834 -1.909 -0.218 1.650  H15 A1BMP 24 
A1BMP H14 H10 H 0 1 N N N N N N -22.461 -35.450 18.469 -0.652 1.021  1.399  H14 A1BMP 25 
A1BMP H1  H11 H 0 1 N N N N N N -27.924 -34.049 19.926 4.825  -0.400 0.359  H1  A1BMP 26 
A1BMP H2  H12 H 0 1 N N N N N N -27.122 -36.052 21.167 4.628  1.982  -0.325 H2  A1BMP 27 
A1BMP H11 H13 H 0 1 N N N N N N -18.299 -32.613 18.867 -5.114 -0.603 -0.032 H11 A1BMP 28 
A1BMP H10 H14 H 0 1 N N N N N N -19.090 -33.854 19.898 -3.719 -1.105 0.937  H10 A1BMP 29 
A1BMP H4  H15 H 0 1 N N N N N N -24.068 -33.355 17.465 0.356  -1.824 0.269  H4  A1BMP 30 
# 
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 
A1BMP F1  C1  SING N N 1  
A1BMP C1  C2  DOUB Y N 2  
A1BMP C2  C3  SING Y N 3  
A1BMP C3  C4  DOUB Y N 4  
A1BMP C4  N1  SING Y N 5  
A1BMP N1  C5  DOUB Y N 6  
A1BMP C5  N2  SING N N 7  
A1BMP N2  C6  SING N N 8  
A1BMP C6  C7  SING N N 9  
A1BMP C7  C8  SING N N 10 
A1BMP C8  C9  SING N N 11 
A1BMP C9  O1  SING N N 12 
A1BMP O1  C10 SING N N 13 
A1BMP C10 C11 SING N N 14 
A1BMP C1  C5  SING Y N 15 
A1BMP C6  C11 SING N N 16 
A1BMP C4  H3  SING N N 17 
A1BMP C6  H5  SING N N 18 
A1BMP C7  H7  SING N N 19 
A1BMP C7  H6  SING N N 20 
A1BMP C8  H9  SING N N 21 
A1BMP C8  H8  SING N N 22 
A1BMP C10 H13 SING N N 23 
A1BMP C10 H12 SING N N 24 
A1BMP C11 H15 SING N N 25 
A1BMP C11 H14 SING N N 26 
A1BMP C2  H1  SING N N 27 
A1BMP C3  H2  SING N N 28 
A1BMP C9  H11 SING N N 29 
A1BMP C9  H10 SING N N 30 
A1BMP N2  H4  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 
A1BMP SMILES           ACDLabs              14.52   Fc1cccnc1NC1CCCOCC1                                                                                       
A1BMP InChI            InChI                1.06    "InChI=1S/C11H15FN2O/c12-10-4-1-6-13-11(10)14-9-3-2-7-15-8-5-9/h1,4,6,9H,2-3,5,7-8H2,(H,13,14)/t9-/m0/s1" 
A1BMP InChIKey         InChI                1.06    NXRZJDZFJRRYPW-VIFPVBQESA-N                                                                               
A1BMP SMILES_CANONICAL CACTVS               3.385   "Fc1cccnc1N[C@H]2CCCOCC2"                                                                                 
A1BMP SMILES           CACTVS               3.385   "Fc1cccnc1N[CH]2CCCOCC2"                                                                                  
A1BMP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)N[C@H]2CCCOCC2)F"                                                                             
A1BMP SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)NC2CCCOCC2)F"                                                                                 
# 
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 
A1BMP "SYSTEMATIC NAME" ACDLabs              14.52   "3-fluoro-N-[(4S)-oxepan-4-yl]pyridin-2-amine"          
A1BMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-fluoranyl-~{N}-[(4~{S})-oxepan-4-yl]pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMP "Create component" 2024-12-23 RCSB 
A1BMP "Initial release"  2025-08-13 RCSB 
# 
