data_A1CYC
# 
_chem_comp.id                                    A1CYC 
_chem_comp.name                                  "1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        277.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYC 
_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        13SP 
_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 
A1CYC C1  C1  C 0 1 N N N N N N -19.618 23.304 19.699 2.498  2.166  -0.904 C1  A1CYC 1  
A1CYC C2  C2  C 0 1 N N S N N N -18.735 24.479 20.107 3.475  1.005  -0.714 C2  A1CYC 2  
A1CYC C3  C3  C 0 1 N N N N N N -19.620 25.504 20.804 4.449  1.330  0.425  C3  A1CYC 3  
A1CYC O1  O1  O 0 1 N N N N N N -20.096 24.966 22.038 5.234  0.172  0.718  O1  A1CYC 4  
A1CYC C4  C4  C 0 1 N N N N N N -19.046 24.732 22.980 4.475  -0.947 1.183  C4  A1CYC 5  
A1CYC C5  C5  C 0 1 N N N N N N -17.653 24.676 22.379 3.503  -1.389 0.083  C5  A1CYC 6  
A1CYC N1  N1  N 0 1 N N N N N N -17.650 24.074 21.038 2.733  -0.214 -0.355 N1  A1CYC 7  
A1CYC C6  C6  C 0 1 N N N N N N -16.622 23.282 20.656 1.388  -0.254 -0.426 C6  A1CYC 8  
A1CYC O2  O2  O 0 1 N N N N N N -15.703 23.023 21.429 0.777  0.689  -0.884 O2  A1CYC 9  
A1CYC C7  C7  C 0 1 N N N N N N -16.541 22.799 19.207 0.642  -1.468 0.064  C7  A1CYC 10 
A1CYC N2  N2  N 0 1 Y N N N N N -15.234 22.254 18.882 -0.797 -1.265 -0.120 N2  A1CYC 11 
A1CYC C8  C8  C 0 1 Y N N N N N -14.091 22.911 18.606 -1.634 -2.083 -0.792 C8  A1CYC 12 
A1CYC C9  C9  C 0 1 Y N N N N N -13.146 21.975 18.324 -2.874 -1.545 -0.731 C9  A1CYC 13 
A1CYC C10 C10 C 0 1 Y N N N N N -13.799 20.738 18.411 -2.792 -0.357 0.003  C10 A1CYC 14 
A1CYC N3  N3  N 0 1 Y N N N N N -15.074 20.906 18.738 -1.548 -0.192 0.375  N3  A1CYC 15 
A1CYC C11 C11 C 0 1 N N N N N N -13.252 19.377 18.221 -3.938 0.569  0.318  C11 A1CYC 16 
A1CYC F1  F1  F 0 1 N N N N N N -13.066 18.741 19.375 -4.530 0.185  1.526  F1  A1CYC 17 
A1CYC F2  F2  F 0 1 N N N N N N -14.054 18.611 17.491 -3.463 1.880  0.427  F2  A1CYC 18 
A1CYC F3  F3  F 0 1 N N N N N N -12.080 19.400 17.602 -4.887 0.501  -0.708 F3  A1CYC 19 
A1CYC H1  H1  H 0 1 N N N N N N -19.006 22.544 19.191 3.055  3.097  -1.010 H1  A1CYC 20 
A1CYC H2  H2  H 0 1 N N N N N N -20.080 22.864 20.595 1.901  1.996  -1.800 H2  A1CYC 21 
A1CYC H3  H3  H 0 1 N N N N N N -20.405 23.657 19.016 1.840  2.233  -0.037 H3  A1CYC 22 
A1CYC H4  H4  H 0 1 N N N N N N -18.299 24.933 19.205 4.031  0.838  -1.636 H4  A1CYC 23 
A1CYC H5  H5  H 0 1 N N N N N N -19.038 26.416 21.003 5.104  2.147  0.121  H5  A1CYC 24 
A1CYC H6  H6  H 0 1 N N N N N N -20.475 25.749 20.157 3.887  1.624  1.311  H6  A1CYC 25 
A1CYC H7  H7  H 0 1 N N N N N N -19.066 25.543 23.723 5.149  -1.769 1.425  H7  A1CYC 26 
A1CYC H8  H8  H 0 1 N N N N N N -19.242 23.772 23.480 3.914  -0.662 2.073  H8  A1CYC 27 
A1CYC H9  H9  H 0 1 N N N N N N -17.007 24.077 23.038 4.062  -1.797 -0.759 H9  A1CYC 28 
A1CYC H10 H10 H 0 1 N N N N N N -17.256 25.700 22.309 2.825  -2.147 0.476  H10 A1CYC 29 
A1CYC H11 H11 H 0 1 N N N N N N -16.747 23.648 18.539 0.961  -2.343 -0.502 H11 A1CYC 30 
A1CYC H12 H12 H 0 1 N N N N N N -17.299 22.018 19.051 0.855  -1.623 1.122  H12 A1CYC 31 
A1CYC H13 H13 H 0 1 N N N N N N -13.951 23.982 18.608 -1.363 -3.003 -1.290 H13 A1CYC 32 
A1CYC H14 H14 H 0 1 N N N N N N -12.108 22.149 18.083 -3.768 -1.957 -1.175 H14 A1CYC 33 
# 
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 
A1CYC F2  C11 SING N N 1  
A1CYC F3  C11 SING N N 2  
A1CYC C11 C10 SING N N 3  
A1CYC C11 F1  SING N N 4  
A1CYC C9  C10 SING Y N 5  
A1CYC C9  C8  DOUB Y N 6  
A1CYC C10 N3  DOUB Y N 7  
A1CYC C8  N2  SING Y N 8  
A1CYC N3  N2  SING Y N 9  
A1CYC N2  C7  SING N N 10 
A1CYC C7  C6  SING N N 11 
A1CYC C1  C2  SING N N 12 
A1CYC C2  C3  SING N N 13 
A1CYC C2  N1  SING N N 14 
A1CYC C6  N1  SING N N 15 
A1CYC C6  O2  DOUB N N 16 
A1CYC C3  O1  SING N N 17 
A1CYC N1  C5  SING N N 18 
A1CYC O1  C4  SING N N 19 
A1CYC C5  C4  SING N N 20 
A1CYC C1  H1  SING N N 21 
A1CYC C1  H2  SING N N 22 
A1CYC C1  H3  SING N N 23 
A1CYC C2  H4  SING N N 24 
A1CYC C3  H5  SING N N 25 
A1CYC C3  H6  SING N N 26 
A1CYC C4  H7  SING N N 27 
A1CYC C4  H8  SING N N 28 
A1CYC C5  H9  SING N N 29 
A1CYC C5  H10 SING N N 30 
A1CYC C7  H11 SING N N 31 
A1CYC C7  H12 SING N N 32 
A1CYC C8  H13 SING N N 33 
A1CYC C9  H14 SING N N 34 
# 
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 
A1CYC SMILES           ACDLabs              14.52   "CC1COCCN1C(=O)Cn1ccc(n1)C(F)(F)F"                                                                        
A1CYC InChI            InChI                1.06    "InChI=1S/C11H14F3N3O2/c1-8-7-19-5-4-17(8)10(18)6-16-3-2-9(15-16)11(12,13)14/h2-3,8H,4-7H2,1H3/t8-/m0/s1" 
A1CYC InChIKey         InChI                1.06    IHWVDPUKPLKKMT-QMMMGPOBSA-N                                                                               
A1CYC SMILES_CANONICAL CACTVS               3.385   "C[C@H]1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F"                                                                    
A1CYC SMILES           CACTVS               3.385   "C[CH]1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F"                                                                     
A1CYC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1COCCN1C(=O)Cn2ccc(n2)C(F)(F)F"                                                                    
A1CYC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1COCCN1C(=O)Cn2ccc(n2)C(F)(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 
A1CYC "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3S)-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one" 
A1CYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{S})-3-methylmorpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CYC "Create component" 2025-10-10 RCSB 
A1CYC "Initial release"  2025-12-10 RCSB 
# 
