data_A1BMQ
# 
_chem_comp.id                                    A1BMQ 
_chem_comp.name                                  "1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 F N3 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                        193.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMQ 
_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        7HSK 
_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 
A1BMQ N1 N1 N 0 1 N N N N N N -33.396 -35.528 8.706  4.269  0.775  -0.915 N1 A1BMQ 1  
A1BMQ N3 N2 N 0 1 Y N N N N N -34.213 -34.921 11.466 1.193  0.470  0.233  N3 A1BMQ 2  
A1BMQ C4 C1 C 0 1 Y N N N N N -34.514 -33.847 13.685 -1.180 -0.293 0.011  C4 A1BMQ 3  
A1BMQ C5 C2 C 0 1 Y N N N N N -35.200 -32.735 13.211 -2.021 -1.399 -0.120 C5 A1BMQ 4  
A1BMQ C6 C3 C 0 1 Y N N N N N -35.676 -31.789 14.101 -3.385 -1.217 -0.214 C6 A1BMQ 5  
A1BMQ C7 C4 C 0 1 Y N N N N N -35.486 -31.950 15.456 -3.922 0.057  -0.178 C7 A1BMQ 6  
A1BMQ C8 C5 C 0 1 Y N N N N N -34.816 -33.045 15.943 -3.097 1.159  -0.048 C8 A1BMQ 7  
A1BMQ C1 C6 C 0 1 N N N N N N -33.471 -36.570 9.737  3.728  0.477  0.418  C1 A1BMQ 8  
A1BMQ C2 C7 C 0 1 Y N N N N N -33.540 -36.047 11.134 2.373  -0.168 0.278  C2 A1BMQ 9  
A1BMQ C3 C8 C 0 1 Y N N N N N -34.021 -34.845 12.748 0.283  -0.480 0.106  C3 A1BMQ 10 
A1BMQ C9 C9 C 0 1 Y N N N N N -34.343 -33.983 15.054 -1.727 0.993  0.047  C9 A1BMQ 11 
A1BMQ F1 F1 F 0 1 N N N N N N -33.684 -35.051 15.554 -0.922 2.070  0.175  F1 A1BMQ 12 
A1BMQ N2 N3 N 0 1 Y N N N N N -32.965 -36.664 12.108 2.136  -1.442 0.179  N2 A1BMQ 13 
A1BMQ O1 O1 O 0 1 Y N N N N N -33.275 -35.855 13.225 0.945  -1.647 0.079  O1 A1BMQ 14 
A1BMQ H2 H1 H 0 1 N N N N N N -33.353 -35.955 7.803  5.177  1.209  -0.849 H2 A1BMQ 15 
A1BMQ H1 H2 H 0 1 N N N N N N -34.207 -34.946 8.761  4.306  -0.057 -1.485 H1 A1BMQ 16 
A1BMQ H5 H4 H 0 1 N N N N N N -35.361 -32.610 12.150 -1.604 -2.395 -0.149 H5 A1BMQ 17 
A1BMQ H6 H5 H 0 1 N N N N N N -36.199 -30.920 13.732 -4.036 -2.073 -0.316 H6 A1BMQ 18 
A1BMQ H7 H6 H 0 1 N N N N N N -35.868 -31.208 16.142 -4.991 0.192  -0.251 H7 A1BMQ 19 
A1BMQ H8 H7 H 0 1 N N N N N N -34.663 -33.168 17.005 -3.522 2.151  -0.021 H8 A1BMQ 20 
A1BMQ H3 H8 H 0 1 N N N N N N -34.370 -37.175 9.551  4.402  -0.202 0.939  H3 A1BMQ 21 
A1BMQ H4 H9 H 0 1 N N N N N N -32.577 -37.205 9.651  3.633  1.402  0.986  H4 A1BMQ 22 
# 
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 
A1BMQ N1 C1 SING N N 1  
A1BMQ C1 C2 SING N N 2  
A1BMQ C2 N2 DOUB Y N 3  
A1BMQ N2 O1 SING Y N 4  
A1BMQ O1 C3 SING Y N 5  
A1BMQ C3 N3 DOUB Y N 6  
A1BMQ C3 C4 SING N N 7  
A1BMQ C4 C5 DOUB Y N 8  
A1BMQ C5 C6 SING Y N 9  
A1BMQ C6 C7 DOUB Y N 10 
A1BMQ C7 C8 SING Y N 11 
A1BMQ C8 C9 DOUB Y N 12 
A1BMQ C9 F1 SING N N 13 
A1BMQ C2 N3 SING Y N 14 
A1BMQ C4 C9 SING Y N 15 
A1BMQ N1 H2 SING N N 16 
A1BMQ N1 H1 SING N N 17 
A1BMQ C5 H5 SING N N 18 
A1BMQ C6 H6 SING N N 19 
A1BMQ C7 H7 SING N N 20 
A1BMQ C8 H8 SING N N 21 
A1BMQ C1 H3 SING N N 22 
A1BMQ C1 H4 SING N N 23 
# 
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 
A1BMQ SMILES           ACDLabs              14.52   "NCc1nc(on1)c1ccccc1F"                                                 
A1BMQ InChI            InChI                1.06    "InChI=1S/C9H8FN3O/c10-7-4-2-1-3-6(7)9-12-8(5-11)13-14-9/h1-4H,5,11H2" 
A1BMQ InChIKey         InChI                1.06    HKUICAVZWQJAEL-UHFFFAOYSA-N                                            
A1BMQ SMILES_CANONICAL CACTVS               3.385   "NCc1noc(n1)c2ccccc2F"                                                 
A1BMQ SMILES           CACTVS               3.385   "NCc1noc(n1)c2ccccc2F"                                                 
A1BMQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)c2nc(no2)CN)F"                                             
A1BMQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)c2nc(no2)CN)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 
A1BMQ "SYSTEMATIC NAME" ACDLabs              14.52   "1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine" 
A1BMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMQ "Create component" 2024-12-23 RCSB 
A1BMQ "Initial release"  2025-08-13 RCSB 
# 
