data_A1BFV
# 
_chem_comp.id                                    A1BFV 
_chem_comp.name                                  "(5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 F N2 O2" 
_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                        214.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFV 
_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        7HNF 
_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 
A1BFV N1  N1  N 0 1 N N N N N N -45.154 -6.108 -28.965 -0.858 0.606  0.368  N1  A1BFV 1  
A1BFV C4  C1  C 0 1 N N N N N N -45.153 -6.724 -30.293 -1.878 1.479  0.975  C4  A1BFV 2  
A1BFV C5  C2  C 0 1 N N N N N N -43.823 -5.644 -28.595 -1.169 -0.827 0.271  C5  A1BFV 3  
A1BFV C6  C3  C 0 1 N N N N N N -46.211 -6.195 -28.160 0.311  1.102  -0.083 C6  A1BFV 4  
A1BFV C7  C4  C 0 1 N N N N N N -46.804 -6.100 -25.763 1.306  -1.133 0.114  C7  A1BFV 5  
A1BFV C8  C5  C 0 1 N N N N N N -47.843 -5.147 -25.247 2.582  -1.442 0.906  C8  A1BFV 6  
A1BFV C10 C6  C 0 1 N N N N N N -45.695 -4.150 -26.764 2.567  0.755  -0.986 C10 A1BFV 7  
A1BFV C1  C7  C 0 1 N N N N N N -42.900 -6.815 -28.737 -2.593 -0.993 -0.184 C1  A1BFV 8  
A1BFV C2  C8  C 0 1 N N N N N N -43.188 -7.913 -29.412 -3.447 -0.017 -0.241 C2  A1BFV 9  
A1BFV C3  C9  C 0 1 N N N N N N -44.449 -8.064 -30.194 -3.136 1.407  0.105  C3  A1BFV 10 
A1BFV C9  C10 C 0 1 N N N N N N -46.766 -3.296 -26.145 3.782  0.354  -0.141 C9  A1BFV 11 
A1BFV F1  F1  F 0 1 N N N N N N -41.743 -6.652 -28.102 -3.009 -2.227 -0.544 F1  A1BFV 12 
A1BFV N2  N2  N 0 1 N N N N N N -46.192 -5.517 -26.961 1.352  0.275  -0.309 N2  A1BFV 13 
A1BFV O1  O1  O 0 1 N N N N N N -47.124 -6.962 -28.424 0.427  2.295  -0.287 O1  A1BFV 14 
A1BFV O2  O2  O 0 1 N N N N N N -47.271 -3.881 -24.952 3.720  -1.047 0.136  O2  A1BFV 15 
A1BFV H5  H1  H 0 1 N N N N N N -44.620 -6.075 -31.004 -2.106 1.133  1.983  H5  A1BFV 16 
A1BFV H4  H2  H 0 1 N N N N N N -46.188 -6.872 -30.636 -1.511 2.505  1.011  H4  A1BFV 17 
A1BFV H6  H3  H 0 1 N N N N N N -43.507 -4.830 -29.263 -0.500 -1.297 -0.450 H6  A1BFV 18 
A1BFV H7  H4  H 0 1 N N N N N N -43.823 -5.286 -27.555 -1.041 -1.296 1.246  H7  A1BFV 19 
A1BFV H8  H5  H 0 1 N N N N N N -47.275 -7.061 -26.017 1.253  -1.778 -0.763 H8  A1BFV 20 
A1BFV H9  H6  H 0 1 N N N N N N -46.034 -6.261 -24.994 0.433  -1.299 0.746  H9  A1BFV 21 
A1BFV H10 H7  H 0 1 N N N N N N -48.625 -5.019 -26.010 2.569  -0.891 1.846  H10 A1BFV 22 
A1BFV H11 H8  H 0 1 N N N N N N -48.289 -5.562 -24.331 2.634  -2.512 1.110  H11 A1BFV 23 
A1BFV H14 H9  H 0 1 N N N N N N -45.406 -3.724 -27.736 2.529  1.840  -1.083 H14 A1BFV 24 
A1BFV H15 H10 H 0 1 N N N N N N -44.819 -4.174 -26.099 2.641  0.301  -1.974 H15 A1BFV 25 
A1BFV H1  H11 H 0 1 N N N N N N -42.484 -8.732 -29.397 -4.450 -0.246 -0.569 H1  A1BFV 26 
A1BFV H2  H12 H 0 1 N N N N N N -44.211 -8.428 -31.205 -3.972 1.834  0.659  H2  A1BFV 27 
A1BFV H3  H13 H 0 1 N N N N N N -45.108 -8.787 -29.690 -2.986 1.977  -0.812 H3  A1BFV 28 
A1BFV H12 H14 H 0 1 N N N N N N -47.591 -3.180 -26.863 4.697  0.577  -0.690 H12 A1BFV 29 
A1BFV H13 H15 H 0 1 N N N N N N -46.344 -2.308 -25.908 3.774  0.912  0.795  H13 A1BFV 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 
A1BFV F1  C1  SING N N 1  
A1BFV C1  C2  DOUB N N 2  
A1BFV C2  C3  SING N N 3  
A1BFV C3  C4  SING N N 4  
A1BFV C4  N1  SING N N 5  
A1BFV N1  C5  SING N N 6  
A1BFV N1  C6  SING N N 7  
A1BFV C6  O1  DOUB N N 8  
A1BFV C6  N2  SING N N 9  
A1BFV N2  C7  SING N N 10 
A1BFV C7  C8  SING N N 11 
A1BFV C8  O2  SING N N 12 
A1BFV O2  C9  SING N N 13 
A1BFV C9  C10 SING N N 14 
A1BFV C1  C5  SING N N 15 
A1BFV N2  C10 SING N N 16 
A1BFV C4  H5  SING N N 17 
A1BFV C4  H4  SING N N 18 
A1BFV C5  H6  SING N N 19 
A1BFV C5  H7  SING N N 20 
A1BFV C7  H8  SING N N 21 
A1BFV C7  H9  SING N N 22 
A1BFV C8  H10 SING N N 23 
A1BFV C8  H11 SING N N 24 
A1BFV C10 H14 SING N N 25 
A1BFV C10 H15 SING N N 26 
A1BFV C2  H1  SING N N 27 
A1BFV C3  H2  SING N N 28 
A1BFV C3  H3  SING N N 29 
A1BFV C9  H12 SING N N 30 
A1BFV C9  H13 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 
A1BFV SMILES           ACDLabs              14.52   "O=C(N1CC(F)=CCC1)N1CCOCC1"                                                  
A1BFV InChI            InChI                1.06    "InChI=1S/C10H15FN2O2/c11-9-2-1-3-13(8-9)10(14)12-4-6-15-7-5-12/h2H,1,3-8H2" 
A1BFV InChIKey         InChI                1.06    LDGCQIOEOKUKQW-UHFFFAOYSA-N                                                  
A1BFV SMILES_CANONICAL CACTVS               3.385   "FC1=CCCN(C1)C(=O)N2CCOCC2"                                                  
A1BFV SMILES           CACTVS               3.385   "FC1=CCCN(C1)C(=O)N2CCOCC2"                                                  
A1BFV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1CN(CC(=C1)F)C(=O)N2CCOCC2"                                                
A1BFV SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CN(CC(=C1)F)C(=O)N2CCOCC2"                                                
# 
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 
A1BFV "SYSTEMATIC NAME" ACDLabs              14.52   "(5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone"       
A1BFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5-fluoranyl-3,6-dihydro-2~{H}-pyridin-1-yl)-morpholin-4-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFV "Create component" 2024-11-04 RCSB 
A1BFV "Initial release"  2024-11-27 RCSB 
# 
