data_A1BFL
# 
_chem_comp.id                                    A1BFL 
_chem_comp.name                                  "N-{[(2R)-oxolan-2-yl]methyl}pyridin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        178.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFL 
_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        7HMR 
_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 
A1BFL N1  N1  N 0 1 N N N N N N -46.024 -6.120 -29.206 -0.262 0.518  0.400  N1  A1BFL 1  
A1BFL C4  C1  C 0 1 Y N N N N N -47.484 -5.630 -25.886 -3.886 0.932  -0.018 C4  A1BFL 2  
A1BFL C5  C2  C 0 1 Y N N N N N -46.390 -3.722 -26.462 -3.362 -1.286 -0.383 C5  A1BFL 3  
A1BFL C6  C3  C 0 1 Y N N N N N -45.994 -4.233 -27.670 -2.022 -1.051 -0.159 C6  A1BFL 4  
A1BFL C7  C4  C 0 1 N N R N N N -43.670 -5.952 -30.040 2.120  0.013  0.634  C7  A1BFL 5  
A1BFL C8  C5  C 0 1 N N N N N N -43.021 -5.728 -28.690 3.173  -1.110 0.566  C8  A1BFL 6  
A1BFL C10 C6  C 0 1 N N N N N N -43.090 -7.988 -29.146 3.900  0.893  -0.558 C10 A1BFL 7  
A1BFL C1  C7  C 0 1 N N N N N N -45.119 -5.522 -30.180 0.732  -0.556 0.333  C1  A1BFL 8  
A1BFL C2  C8  C 0 1 Y N N N N N -46.387 -5.541 -28.013 -1.604 0.241  0.161  C2  A1BFL 9  
A1BFL C3  C9  C 0 1 Y N N N N N -47.153 -6.248 -27.063 -2.566 1.249  0.225  C3  A1BFL 10 
A1BFL C9  C10 C 0 1 N N N N N N -42.286 -6.994 -28.411 4.167  -0.633 -0.521 C9  A1BFL 11 
A1BFL N2  N2  N 0 1 Y N N N N N -47.119 -4.384 -25.558 -4.242 -0.306 -0.307 N2  A1BFL 12 
A1BFL O1  O1  O 0 1 N N N N N N -43.587 -7.332 -30.304 2.473  0.990  -0.360 O1  A1BFL 13 
A1BFL H3  H1  H 0 1 N N N N N N -46.880 -6.278 -29.698 0.016  1.423  0.614  H3  A1BFL 14 
A1BFL H5  H2  H 0 1 N N N N N N -48.079 -6.185 -25.175 -4.638 1.705  0.035  H5  A1BFL 15 
A1BFL H6  H3  H 0 1 N N N N N N -46.092 -2.712 -26.223 -3.694 -2.283 -0.631 H6  A1BFL 16 
A1BFL H7  H4  H 0 1 N N N N N N -45.392 -3.644 -28.346 -1.305 -1.857 -0.229 H7  A1BFL 17 
A1BFL H8  H5  H 0 1 N N N N N N -43.083 -5.403 -30.791 2.129  0.471  1.623  H8  A1BFL 18 
A1BFL H10 H6  H 0 1 N N N N N N -42.326 -4.876 -28.730 3.679  -1.216 1.525  H10 A1BFL 19 
A1BFL H9  H7  H 0 1 N N N N N N -43.783 -5.544 -27.919 2.708  -2.051 0.272  H9  A1BFL 20 
A1BFL H14 H8  H 0 1 N N N N N N -42.463 -8.845 -29.435 4.435  1.396  0.247  H14 A1BFL 21 
A1BFL H13 H9  H 0 1 N N N N N N -43.924 -8.338 -28.521 4.182  1.311  -1.525 H13 A1BFL 22 
A1BFL H1  H10 H 0 1 N N N N N N -45.464 -5.801 -31.186 0.487  -1.323 1.068  H1  A1BFL 23 
A1BFL H2  H11 H 0 1 N N N N N N -45.165 -4.429 -30.066 0.727  -0.994 -0.665 H2  A1BFL 24 
A1BFL H4  H12 H 0 1 N N N N N N -47.473 -7.260 -27.260 -2.281 2.263  0.462  H4  A1BFL 25 
A1BFL H12 H13 H 0 1 N N N N N N -41.256 -6.951 -28.795 5.195  -0.841 -0.226 H12 A1BFL 26 
A1BFL H11 H14 H 0 1 N N N N N N -42.266 -7.215 -27.334 3.940  -1.091 -1.484 H11 A1BFL 27 
# 
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 
A1BFL C1  N1  SING N N 1  
A1BFL N1  C2  SING N N 2  
A1BFL C2  C3  DOUB Y N 3  
A1BFL C3  C4  SING Y N 4  
A1BFL C4  N2  DOUB Y N 5  
A1BFL N2  C5  SING Y N 6  
A1BFL C5  C6  DOUB Y N 7  
A1BFL C1  C7  SING N N 8  
A1BFL C7  C8  SING N N 9  
A1BFL C8  C9  SING N N 10 
A1BFL C9  C10 SING N N 11 
A1BFL C10 O1  SING N N 12 
A1BFL C2  C6  SING Y N 13 
A1BFL C7  O1  SING N N 14 
A1BFL N1  H3  SING N N 15 
A1BFL C4  H5  SING N N 16 
A1BFL C5  H6  SING N N 17 
A1BFL C6  H7  SING N N 18 
A1BFL C7  H8  SING N N 19 
A1BFL C8  H10 SING N N 20 
A1BFL C8  H9  SING N N 21 
A1BFL C10 H14 SING N N 22 
A1BFL C10 H13 SING N N 23 
A1BFL C1  H1  SING N N 24 
A1BFL C1  H2  SING N N 25 
A1BFL C3  H4  SING N N 26 
A1BFL C9  H12 SING N N 27 
A1BFL C9  H11 SING N N 28 
# 
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 
A1BFL SMILES           ACDLabs              14.52   c1cnccc1NCC1CCCO1                                                                    
A1BFL InChI            InChI                1.06    "InChI=1S/C10H14N2O/c1-2-10(13-7-1)8-12-9-3-5-11-6-4-9/h3-6,10H,1-2,7-8H2,(H,11,12)" 
A1BFL InChIKey         InChI                1.06    CRFFHQRTZREWOJ-UHFFFAOYSA-N                                                          
A1BFL SMILES_CANONICAL CACTVS               3.385   "C1CO[C@H](C1)CNc2ccncc2"                                                            
A1BFL SMILES           CACTVS               3.385   "C1CO[CH](C1)CNc2ccncc2"                                                             
A1BFL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnccc1NC[C@H]2CCCO2"                                                              
A1BFL SMILES           "OpenEye OEToolkits" 3.1.0.0 c1cnccc1NCC2CCCO2                                                                    
# 
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 
A1BFL "SYSTEMATIC NAME" ACDLabs              14.52   "N-{[(2R)-oxolan-2-yl]methyl}pyridin-4-amine"       
A1BFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[[(2~{R})-oxolan-2-yl]methyl]pyridin-4-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 
A1BFL "Create component" 2024-11-04 RCSB 
A1BFL "Initial release"  2024-11-27 RCSB 
# 
