data_A1AX0
# 
_chem_comp.id                                    A1AX0 
_chem_comp.name                                  5-fluoro-2-methylbenzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        153.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AX0 
_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        7H9Q 
_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 
A1AX0 C1   C1 C 0 1 N N N N N N 11.410 -12.647 -5.010  1.546  2.120  -0.031 C1   A1AX0 1  
A1AX0 C2   C2 C 0 1 Y N N N N N 11.595 -12.733 -6.507  0.319  1.246  -0.017 C2   A1AX0 2  
A1AX0 C3   C3 C 0 1 Y N N N N N 11.040 -13.812 -7.201  -0.937 1.817  -0.028 C3   A1AX0 3  
A1AX0 C4   C4 C 0 1 Y N N N N N 11.180 -13.941 -8.575  -2.065 1.017  -0.014 C4   A1AX0 4  
A1AX0 C5   C5 C 0 1 Y N N N N N 11.886 -12.978 -9.241  -1.943 -0.363 0.012  C5   A1AX0 5  
A1AX0 C6   C6 C 0 1 Y N N N N N 12.452 -11.902 -8.611  -0.690 -0.947 0.023  C6   A1AX0 6  
A1AX0 C7   C7 C 0 1 Y N N N N N 12.312 -11.773 -7.231  0.451  -0.144 0.003  C7   A1AX0 7  
A1AX0 C8   C8 C 0 1 N N N N N N 12.922 -10.601 -6.539  1.794  -0.762 0.009  C8   A1AX0 8  
A1AX0 N1   N1 N 0 1 N N N N N N 12.083 -9.695  -6.052  1.921  -2.100 -0.093 N1   A1AX0 9  
A1AX0 O1   O1 O 0 1 N N N N N N 14.153 -10.495 -6.429  2.784  -0.063 0.107  O1   A1AX0 10 
A1AX0 F1   F1 F 0 1 N N N N N N 12.033 -13.091 -10.588 -3.049 -1.138 0.026  F1   A1AX0 11 
A1AX0 H12  H1 H 0 1 N N N N N N 12.238 -13.168 -4.507  1.909  2.253  0.988  H12  A1AX0 12 
A1AX0 H11  H2 H 0 1 N N N N N N 11.401 -11.591 -4.702  2.321  1.648  -0.635 H11  A1AX0 13 
A1AX0 H13  H3 H 0 1 N N N N N N 10.456 -13.119 -4.731  1.295  3.091  -0.458 H13  A1AX0 14 
A1AX0 H3   H4 H 0 1 N N N N N N 10.489 -14.563 -6.654  -1.039 2.892  -0.048 H3   A1AX0 15 
A1AX0 H4   H5 H 0 1 N N N N N N 10.745 -14.777 -9.103  -3.046 1.470  -0.023 H4   A1AX0 16 
A1AX0 H6   H6 H 0 1 N N N N N N 13.000 -11.163 -9.177  -0.595 -2.023 0.044  H6   A1AX0 17 
A1AX0 HN11 H7 H 0 0 N N N N N N 12.437 -8.890  -5.576  1.130  -2.657 -0.171 HN11 A1AX0 18 
A1AX0 HN12 H8 H 0 0 N N N N N N 11.097 -9.817  -6.161  2.802  -2.505 -0.089 HN12 A1AX0 19 
# 
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 
A1AX0 C1 C2   SING N N 1  
A1AX0 C2 C3   DOUB Y N 2  
A1AX0 C2 C7   SING Y N 3  
A1AX0 C3 C4   SING Y N 4  
A1AX0 C4 C5   DOUB Y N 5  
A1AX0 C5 F1   SING N N 6  
A1AX0 C5 C6   SING Y N 7  
A1AX0 C6 C7   DOUB Y N 8  
A1AX0 C7 C8   SING N N 9  
A1AX0 C8 N1   SING N N 10 
A1AX0 C8 O1   DOUB N N 11 
A1AX0 C1 H12  SING N N 12 
A1AX0 C1 H11  SING N N 13 
A1AX0 C1 H13  SING N N 14 
A1AX0 C3 H3   SING N N 15 
A1AX0 C4 H4   SING N N 16 
A1AX0 C6 H6   SING N N 17 
A1AX0 N1 HN11 SING N N 18 
A1AX0 N1 HN12 SING N N 19 
# 
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 
A1AX0 SMILES           ACDLabs              12.01 "Cc1ccc(F)cc1C(N)=O"                                               
A1AX0 InChI            InChI                1.06  "InChI=1S/C8H8FNO/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)" 
A1AX0 InChIKey         InChI                1.06  VPAFHFHYJHZKSR-UHFFFAOYSA-N                                        
A1AX0 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(F)cc1C(N)=O"                                               
A1AX0 SMILES           CACTVS               3.385 "Cc1ccc(F)cc1C(N)=O"                                               
A1AX0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)N)F"                                               
A1AX0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)N)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 
A1AX0 "SYSTEMATIC NAME" ACDLabs              12.01 5-fluoro-2-methylbenzamide     
A1AX0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 5-fluoranyl-2-methyl-benzamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AX0 "Create component" 2024-07-11 RCSB 
A1AX0 "Initial release"  2025-03-26 RCSB 
# 
