data_A1AYL
# 
_chem_comp.id                                    A1AYL 
_chem_comp.name                                  "N-(3,4-difluorophenyl)cyclobutanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 F2 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                        211.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYL 
_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        7HBP 
_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 
A1AYL C1  C1  C 0 1 Y N N N N N 11.418 -12.567 -10.947 -3.140 -0.334 -0.222 C1  A1AYL 1  
A1AYL C10 C2  C 0 1 Y N N N N N 12.317 -13.531 -8.952  -1.022 0.592  0.416  C10 A1AYL 2  
A1AYL C11 C3  C 0 1 Y N N N N N 11.329 -13.450 -9.907  -2.356 0.765  0.097  C11 A1AYL 3  
A1AYL C2  C4  C 0 1 Y N N N N N 12.500 -11.734 -11.064 -2.589 -1.603 -0.223 C2  A1AYL 4  
A1AYL C3  C5  C 0 1 Y N N N N N 13.505 -11.797 -10.113 -1.256 -1.779 0.095  C3  A1AYL 5  
A1AYL C4  C6  C 0 1 Y N N N N N 13.427 -12.699 -9.061  -0.468 -0.681 0.416  C4  A1AYL 6  
A1AYL C5  C7  C 0 1 N N N N N N 15.607 -12.114 -7.955  1.790  0.070  0.374  C5  A1AYL 7  
A1AYL C6  C8  C 0 1 N N N N N N 16.268 -12.276 -6.612  3.256  -0.168 0.628  C6  A1AYL 8  
A1AYL C7  C9  C 0 1 N N N N N N 15.473 -11.620 -5.465  4.158  0.984  0.155  C7  A1AYL 9  
A1AYL C8  C10 C 0 1 N N N N N N 16.203 -10.323 -5.824  4.223  0.270  -1.205 C8  A1AYL 10 
A1AYL C9  C11 C 0 1 N N N N N N 17.347 -11.218 -6.307  3.934  -1.036 -0.445 C9  A1AYL 11 
A1AYL F1  F1  F 0 1 N N N N N N 10.422 -12.528 -11.856 -4.445 -0.166 -0.528 F1  A1AYL 12 
A1AYL F2  F2  F 0 1 N N N N N N 10.248 -14.255 -9.827  -2.896 2.003  0.098  F2  A1AYL 13 
A1AYL N1  N1  N 0 1 N N N N N N 14.428 -12.766 -8.061  0.883  -0.858 0.738  N1  A1AYL 14 
A1AYL O1  O1  O 0 1 N N N N N N 16.074 -11.391 -8.824  1.426  1.098  -0.158 O1  A1AYL 15 
A1AYL H10 H1  H 0 1 N N N N N N 12.232 -14.229 -8.132  -0.411 1.447  0.664  H10 A1AYL 16 
A1AYL H2  H2  H 0 1 N N N N N N 12.568 -11.038 -11.887 -3.201 -2.457 -0.472 H2  A1AYL 17 
A1AYL H3  H3  H 0 1 N N N N N N 14.357 -11.138 -10.191 -0.826 -2.770 0.095  H3  A1AYL 18 
A1AYL H6  H4  H 0 1 N N N N N N 16.588 -13.305 -6.391  3.461  -0.494 1.648  H6  A1AYL 19 
A1AYL H73 H5  H 0 1 N N N N N N 14.383 -11.594 -5.614  3.652  1.948  0.119  H73 A1AYL 20 
A1AYL H72 H6  H 0 1 N N N N N N 15.697 -12.014 -4.463  5.117  1.027  0.672  H72 A1AYL 21 
A1AYL H83 H7  H 0 1 N N N N N N 15.721 -9.722  -6.610  3.428  0.562  -1.890 H83 A1AYL 22 
A1AYL H82 H8  H 0 1 N N N N N N 16.449 -9.678  -4.968  5.211  0.297  -1.666 H82 A1AYL 23 
A1AYL H92 H9  H 0 1 N N N N N N 18.069 -11.505 -5.529  4.832  -1.544 -0.093 H92 A1AYL 24 
A1AYL H93 H10 H 0 1 N N N N N N 17.888 -10.842 -7.188  3.246  -1.701 -0.967 H93 A1AYL 25 
A1AYL H1  H11 H 0 1 N N N N N N 14.230 -13.398 -7.312  1.166  -1.649 1.223  H1  A1AYL 26 
# 
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 
A1AYL F1  C1  SING N N 1  
A1AYL C1  C2  DOUB Y N 2  
A1AYL C1  C11 SING Y N 3  
A1AYL C2  C3  SING Y N 4  
A1AYL C3  C4  DOUB Y N 5  
A1AYL C4  N1  SING N N 6  
A1AYL C4  C10 SING Y N 7  
A1AYL N1  C5  SING N N 8  
A1AYL C5  O1  DOUB N N 9  
A1AYL C5  C6  SING N N 10 
A1AYL C6  C7  SING N N 11 
A1AYL C6  C9  SING N N 12 
A1AYL C7  C8  SING N N 13 
A1AYL C8  C9  SING N N 14 
A1AYL C10 C11 DOUB Y N 15 
A1AYL C11 F2  SING N N 16 
A1AYL C10 H10 SING N N 17 
A1AYL C2  H2  SING N N 18 
A1AYL C3  H3  SING N N 19 
A1AYL C6  H6  SING N N 20 
A1AYL C7  H73 SING N N 21 
A1AYL C7  H72 SING N N 22 
A1AYL C8  H83 SING N N 23 
A1AYL C8  H82 SING N N 24 
A1AYL C9  H92 SING N N 25 
A1AYL C9  H93 SING N N 26 
A1AYL N1  H1  SING N N 27 
# 
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 
A1AYL SMILES           ACDLabs              12.01 "O=C(Nc1cc(F)c(F)cc1)C1CCC1"                                                         
A1AYL InChI            InChI                1.06  "InChI=1S/C11H11F2NO/c12-9-5-4-8(6-10(9)13)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)" 
A1AYL InChIKey         InChI                1.06  XASPAHIFZGPPJW-UHFFFAOYSA-N                                                          
A1AYL SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(NC(=O)C2CCC2)cc1F"                                                           
A1AYL SMILES           CACTVS               3.385 "Fc1ccc(NC(=O)C2CCC2)cc1F"                                                           
A1AYL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)C2CCC2)F)F"                                                         
A1AYL SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)C2CCC2)F)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 
A1AYL "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3,4-difluorophenyl)cyclobutanecarboxamide"          
A1AYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3,4-bis(fluoranyl)phenyl]cyclobutanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYL "Create component" 2024-07-11 RCSB 
A1AYL "Initial release"  2025-03-26 RCSB 
# 
