data_A1CNU
# 
_chem_comp.id                                    A1CNU 
_chem_comp.name                                  "cyclopropyl[(4R,5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 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                     2025-08-19 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        271.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNU 
_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        9Q31 
_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 
A1CNU C4  C1  C 0 1 Y N N N N N 3.795  0.199  11.460 3.536  0.989  1.087  C4  A1CNU 1  
A1CNU C14 C2  C 0 1 N N N N N N 0.987  -6.983 7.616  -5.510 0.930  0.266  C14 A1CNU 2  
A1CNU C5  C3  C 0 1 Y N N N N N 4.068  1.300  10.666 4.346  1.964  0.536  C5  A1CNU 3  
A1CNU C6  C4  C 0 1 N N S N N N 4.278  -2.156 12.229 1.754  -0.758 0.892  C6  A1CNU 4  
A1CNU C11 C5  C 0 1 N N N N N N 1.789  -4.940 8.925  -2.914 0.910  0.225  C11 A1CNU 5  
A1CNU C7  C6  C 0 1 N N N N N N 5.511  -2.874 12.821 2.014  -2.114 0.202  C7  A1CNU 6  
A1CNU C8  C7  C 0 1 N N S N N N 5.274  -4.333 12.496 0.602  -2.743 0.204  C8  A1CNU 7  
A1CNU C9  C8  C 0 1 Y N N N N N 4.210  -4.436 11.469 -0.334 -1.554 0.259  C9  A1CNU 8  
A1CNU C10 C9  C 0 1 Y N N N N N 2.683  -4.466 10.009 -1.687 0.101  0.319  C10 A1CNU 9  
A1CNU C12 C10 C 0 1 N N N N N N 2.100  -6.276 8.340  -4.210 0.265  -0.193 C12 A1CNU 10 
A1CNU C13 C11 C 0 1 N N N N N N 2.091  -6.382 6.840  -5.081 1.019  -1.200 C13 A1CNU 11 
A1CNU N1  N1  N 0 1 Y N N N N N 2.663  -3.214 10.430 -0.497 0.538  0.670  N1  A1CNU 12 
A1CNU N2  N2  N 0 1 Y N N N N N 3.611  -5.256 10.624 -1.584 -1.216 0.062  N2  A1CNU 13 
A1CNU C3  C12 C 0 1 Y N N N N N 4.613  -0.923 11.419 2.632  0.310  0.292  C3  A1CNU 14 
A1CNU N   N3  N 0 1 Y N N N N N 3.676  -3.206 11.382 0.336  -0.452 0.642  N   A1CNU 15 
A1CNU C   C13 C 0 1 Y N N N N N 5.162  1.297  9.828  4.247  2.264  -0.810 C   A1CNU 16 
A1CNU O   O1  O 0 1 N N N N N N 0.859  -4.258 8.528  -2.881 2.094  0.484  O   A1CNU 17 
A1CNU C1  C14 C 0 1 Y N N N N N 5.986  0.193  9.783  3.339  1.589  -1.604 C1  A1CNU 18 
A1CNU C2  C15 C 0 1 Y N N N N N 5.715  -0.911 10.574 2.534  0.610  -1.054 C2  A1CNU 19 
A1CNU F   F1  F 0 1 N N N N N N 6.454  -4.897 11.996 0.393  -3.480 -0.967 F   A1CNU 20 
A1CNU H1  H1  H 0 1 N N N N N N 2.938  0.213  12.117 3.612  0.755  2.139  H1  A1CNU 21 
A1CNU H2  H2  H 0 1 N N N N N N -0.016 -6.534 7.580  -6.350 0.279  0.506  H2  A1CNU 22 
A1CNU H3  H3  H 0 1 N N N N N N 0.897  -8.077 7.684  -5.427 1.833  0.871  H3  A1CNU 23 
A1CNU H4  H4  H 0 1 N N N N N N 3.421  2.164  10.704 5.055  2.492  1.156  H4  A1CNU 24 
A1CNU H5  H5  H 0 1 N N N N N N 3.590  -1.887 13.044 1.939  -0.839 1.964  H5  A1CNU 25 
A1CNU H6  H6  H 0 1 N N N N N N 6.437  -2.514 12.350 2.376  -1.970 -0.817 H6  A1CNU 26 
A1CNU H7  H7  H 0 1 N N N N N N 5.569  -2.720 13.909 2.712  -2.719 0.780  H7  A1CNU 27 
A1CNU H8  H8  H 0 1 N N N N N N 4.952  -4.855 13.409 0.467  -3.375 1.081  H8  A1CNU 28 
A1CNU H9  H9  H 0 1 N N N N N N 2.822  -6.906 8.880  -4.196 -0.823 -0.255 H9  A1CNU 29 
A1CNU H10 H10 H 0 1 N N N N N N 2.820  -7.030 6.332  -5.640 0.427  -1.925 H10 A1CNU 30 
A1CNU H11 H11 H 0 1 N N N N N N 1.907  -5.487 6.228  -4.716 1.981  -1.560 H11 A1CNU 31 
A1CNU H12 H12 H 0 1 N N N N N N 5.373  2.156  9.209  4.880  3.026  -1.241 H12 A1CNU 32 
A1CNU H13 H13 H 0 1 N N N N N N 6.845  0.189  9.129  3.263  1.824  -2.656 H13 A1CNU 33 
A1CNU H14 H14 H 0 1 N N N N N N 6.367  -1.771 10.533 1.825  0.082  -1.674 H14 A1CNU 34 
# 
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 
A1CNU C13 C14 SING N N 1  
A1CNU C13 C12 SING N N 2  
A1CNU C14 C12 SING N N 3  
A1CNU C12 C11 SING N N 4  
A1CNU O   C11 DOUB N N 5  
A1CNU C11 C10 SING N N 6  
A1CNU C1  C   DOUB Y N 7  
A1CNU C1  C2  SING Y N 8  
A1CNU C   C5  SING Y N 9  
A1CNU C10 N1  DOUB Y N 10 
A1CNU C10 N2  SING Y N 11 
A1CNU N1  N   SING Y N 12 
A1CNU C2  C3  DOUB Y N 13 
A1CNU N2  C9  DOUB Y N 14 
A1CNU C5  C4  DOUB Y N 15 
A1CNU N   C9  SING Y N 16 
A1CNU N   C6  SING N N 17 
A1CNU C3  C4  SING Y N 18 
A1CNU C3  C6  SING N N 19 
A1CNU C9  C8  SING N N 20 
A1CNU F   C8  SING N N 21 
A1CNU C6  C7  SING N N 22 
A1CNU C8  C7  SING N N 23 
A1CNU C4  H1  SING N N 24 
A1CNU C14 H2  SING N N 25 
A1CNU C14 H3  SING N N 26 
A1CNU C5  H4  SING N N 27 
A1CNU C6  H5  SING N N 28 
A1CNU C7  H6  SING N N 29 
A1CNU C7  H7  SING N N 30 
A1CNU C8  H8  SING N N 31 
A1CNU C12 H9  SING N N 32 
A1CNU C13 H10 SING N N 33 
A1CNU C13 H11 SING N N 34 
A1CNU C   H12 SING N N 35 
A1CNU C1  H13 SING N N 36 
A1CNU C2  H14 SING N N 37 
# 
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 
A1CNU SMILES           ACDLabs              14.52   "FC1CC(c2ccccc2)n2nc(nc12)C(=O)C1CC1"                                                                                 
A1CNU InChI            InChI                1.06    "InChI=1S/C15H14FN3O/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10/h1-5,10-12H,6-8H2/t11-,12-/m0/s1" 
A1CNU InChIKey         InChI                1.06    LMXPZWQVDDSYHH-RYUDHWBXSA-N                                                                                           
A1CNU SMILES_CANONICAL CACTVS               3.385   "F[C@H]1C[C@H](n2nc(nc12)C(=O)C3CC3)c4ccccc4"                                                                         
A1CNU SMILES           CACTVS               3.385   "F[CH]1C[CH](n2nc(nc12)C(=O)C3CC3)c4ccccc4"                                                                           
A1CNU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H]2C[C@@H](c3n2nc(n3)C(=O)C4CC4)F"                                                                     
A1CNU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C2CC(c3n2nc(n3)C(=O)C4CC4)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 
A1CNU "SYSTEMATIC NAME" ACDLabs              14.52   "cyclopropyl[(4R,5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone"           
A1CNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "cyclopropyl-[(5~{S},7~{S})-7-fluoranyl-5-phenyl-6,7-dihydro-5~{H}-pyrrolo[1,2-b][1,2,4]triazol-2-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 
A1CNU "Create component" 2025-08-19 RCSB 
A1CNU "Initial release"  2025-11-12 RCSB 
# 
