data_A1ASS
# 
_chem_comp.id                                    A1ASS 
_chem_comp.name                                  "N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-20 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        309.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASS 
_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        9BV8 
_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 
A1ASS C10 C1  C 0 1 N N N N N N -22.310 -21.845 -14.082 3.199  3.274  -0.788 C10 A1ASS 1  
A1ASS C15 C2  C 0 1 Y N N N N N -20.375 -20.401 -7.709  -1.464 -2.232 -0.157 C15 A1ASS 2  
A1ASS C21 C3  C 0 1 Y N N N N N -18.382 -21.566 -9.686  2.047  -2.442 -0.784 C21 A1ASS 3  
A1ASS C02 C4  C 0 1 N N N N N N -22.714 -17.575 -6.838  -3.557 0.904  0.049  C02 A1ASS 4  
A1ASS C04 C5  C 0 1 Y N N N N N -21.937 -18.612 -7.616  -2.366 -0.019 0.026  C04 A1ASS 5  
A1ASS C05 C6  C 0 1 Y N N N N N -22.113 -18.687 -8.983  -1.092 0.497  0.166  C05 A1ASS 6  
A1ASS C06 C7  C 0 1 Y N N N N N -21.429 -19.618 -9.781  0.005  -0.352 0.156  C06 A1ASS 7  
A1ASS C08 C8  C 0 1 N N N N N N -22.570 -20.495 -11.853 1.602  1.372  -0.219 C08 A1ASS 8  
A1ASS C09 C9  C 0 1 N N N N N N -22.755 -20.517 -13.377 3.016  1.887  -0.149 C09 A1ASS 9  
A1ASS C11 C10 C 0 1 N N N N N N -23.658 -21.915 -14.819 4.135  3.605  0.386  C11 A1ASS 10 
A1ASS C12 C11 C 0 1 N N N N N N -24.202 -20.841 -13.862 3.365  2.548  1.195  C12 A1ASS 11 
A1ASS C14 C12 C 0 1 Y N N N N N -21.069 -19.465 -6.957  -2.552 -1.381 -0.135 C14 A1ASS 12 
A1ASS C16 C13 C 0 1 Y N N N N N -20.547 -20.496 -9.100  -0.182 -1.724 -0.012 C16 A1ASS 13 
A1ASS C18 C14 C 0 1 Y N N N N N -20.187 -22.524 -10.615 1.076  -3.736 0.699  C18 A1ASS 14 
A1ASS C19 C15 C 0 1 Y N N N N N -19.035 -23.189 -11.002 2.276  -4.252 0.371  C19 A1ASS 15 
A1ASS F01 F1  F 0 1 N N N N N N -22.858 -16.422 -7.542  -3.599 1.582  1.272  F01 A1ASS 16 
A1ASS F03 F2  F 0 1 N N N N N N -22.152 -17.148 -5.668  -3.450 1.829  -0.994 F03 A1ASS 17 
A1ASS F22 F3  F 0 1 N N N N N N -23.969 -17.903 -6.479  -4.729 0.156  -0.109 F22 A1ASS 18 
A1ASS N07 N1  N 0 1 N N N N N N -21.634 -19.671 -11.179 1.296  0.168  0.304  N07 A1ASS 19 
A1ASS N17 N2  N 0 1 Y N N N N N -19.777 -21.480 -9.766  0.924  -2.587 -0.033 N17 A1ASS 20 
A1ASS N20 N3  N 0 1 Y N N N N N -17.921 -22.591 -10.417 2.845  -3.445 -0.536 N20 A1ASS 21 
A1ASS O13 O1  O 0 1 N N N N N N -23.276 -21.240 -11.178 0.738  2.042  -0.744 O13 A1ASS 22 
A1ASS H1  H1  H 0 1 N N N N N N -22.134 -22.682 -13.390 3.703  3.246  -1.754 H1  A1ASS 23 
A1ASS H2  H2  H 0 1 N N N N N N -21.441 -21.730 -14.747 2.287  3.871  -0.803 H2  A1ASS 24 
A1ASS H3  H3  H 0 1 N N N N N N -19.688 -21.071 -7.215  -1.612 -3.295 -0.283 H3  A1ASS 25 
A1ASS H4  H4  H 0 1 N N N N N N -17.760 -20.896 -9.112  2.244  -1.635 -1.473 H4  A1ASS 26 
A1ASS H5  H5  H 0 1 N N N N N N -22.803 -18.004 -9.457  -0.951 1.560  0.291  H5  A1ASS 27 
A1ASS H6  H6  H 0 1 N N N N N N -22.339 -19.625 -13.869 3.751  1.153  -0.480 H6  A1ASS 28 
A1ASS H7  H7  H 0 1 N N N N N N -23.615 -21.604 -15.873 5.177  3.341  0.202  H7  A1ASS 29 
A1ASS H8  H8  H 0 1 N N N N N N -24.166 -22.888 -14.744 4.016  4.619  0.767  H8  A1ASS 30 
A1ASS H9  H9  H 0 1 N N N N N N -24.701 -20.002 -14.369 2.500  2.947  1.724  H9  A1ASS 31 
A1ASS H10 H10 H 0 1 N N N N N N -24.859 -21.237 -13.074 4.004  1.934  1.831  H10 A1ASS 32 
A1ASS H11 H11 H 0 1 N N N N N N -20.936 -19.403 -5.887  -3.549 -1.779 -0.244 H11 A1ASS 33 
A1ASS H12 H12 H 0 1 N N N N N N -21.199 -22.760 -10.907 0.368  -4.149 1.402  H12 A1ASS 34 
A1ASS H13 H13 H 0 1 N N N N N N -19.005 -24.045 -11.660 2.705  -5.160 0.769  H13 A1ASS 35 
A1ASS H14 H14 H 0 1 N N N N N N -21.067 -19.072 -11.744 1.972  -0.339 0.781  H14 A1ASS 36 
# 
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 
A1ASS C11 C10 SING N N 1  
A1ASS C11 C12 SING N N 2  
A1ASS C10 C09 SING N N 3  
A1ASS C12 C09 SING N N 4  
A1ASS C09 C08 SING N N 5  
A1ASS C08 N07 SING N N 6  
A1ASS C08 O13 DOUB N N 7  
A1ASS N07 C06 SING N N 8  
A1ASS C19 C18 DOUB Y N 9  
A1ASS C19 N20 SING Y N 10 
A1ASS C18 N17 SING Y N 11 
A1ASS N20 C21 DOUB Y N 12 
A1ASS C06 C16 DOUB Y N 13 
A1ASS C06 C05 SING Y N 14 
A1ASS N17 C21 SING Y N 15 
A1ASS N17 C16 SING N N 16 
A1ASS C16 C15 SING Y N 17 
A1ASS C05 C04 DOUB Y N 18 
A1ASS C15 C14 DOUB Y N 19 
A1ASS C04 C14 SING Y N 20 
A1ASS C04 C02 SING N N 21 
A1ASS F01 C02 SING N N 22 
A1ASS C02 F22 SING N N 23 
A1ASS C02 F03 SING N N 24 
A1ASS C10 H1  SING N N 25 
A1ASS C10 H2  SING N N 26 
A1ASS C15 H3  SING N N 27 
A1ASS C21 H4  SING N N 28 
A1ASS C05 H5  SING N N 29 
A1ASS C09 H6  SING N N 30 
A1ASS C11 H7  SING N N 31 
A1ASS C11 H8  SING N N 32 
A1ASS C12 H9  SING N N 33 
A1ASS C12 H10 SING N N 34 
A1ASS C14 H11 SING N N 35 
A1ASS C18 H12 SING N N 36 
A1ASS C19 H13 SING N N 37 
A1ASS N07 H14 SING N N 38 
# 
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 
A1ASS SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(NC(=O)C2CCC2)c(cc1)n1ccnc1"                                                                        
A1ASS InChI            InChI                1.06  "InChI=1S/C15H14F3N3O/c16-15(17,18)11-4-5-13(21-7-6-19-9-21)12(8-11)20-14(22)10-2-1-3-10/h4-10H,1-3H2,(H,20,22)" 
A1ASS InChIKey         InChI                1.06  BYMJBQWJAXDGIX-UHFFFAOYSA-N                                                                                      
A1ASS SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1"                                                                        
A1ASS SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1"                                                                        
A1ASS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC2)n3ccnc3"                                                                        
A1ASS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC2)n3ccnc3"                                                                        
# 
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 
A1ASS "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide" 
A1ASS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-imidazol-1-yl-5-(trifluoromethyl)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 
A1ASS "Create component" 2024-05-20 RCSB 
A1ASS "Initial release"  2025-04-16 RCSB 
# 
