data_A1CH2
# 
_chem_comp.id                                    A1CH2 
_chem_comp.name                                  "(4S)-7-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-methyl[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 F2 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-07 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        429.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CH2 
_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        9PFL 
_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 
A1CH2 C1  C1  C 0 1 N N N N N N -8.309 -34.165 3.352  -7.202 3.091  -0.805 C1  A1CH2 1  
A1CH2 C10 C2  C 0 1 N N N N N N -1.151 -33.374 13.041 3.537  -0.988 1.050  C10 A1CH2 2  
A1CH2 C11 C3  C 0 1 N N N N N N -2.770 -34.145 14.827 3.492  1.185  -0.078 C11 A1CH2 3  
A1CH2 C12 C4  C 0 1 N N N N N N -2.909 -33.344 16.112 4.425  1.552  -1.235 C12 A1CH2 4  
A1CH2 C13 C5  C 0 1 N N N N N N -1.779 -33.690 17.063 5.780  1.991  -0.674 C13 A1CH2 5  
A1CH2 C14 C6  C 0 1 N N N N N N -0.401 -33.604 16.429 6.409  0.834  0.106  C14 A1CH2 6  
A1CH2 C15 C7  C 0 1 N N N N N N -0.352 -34.385 15.125 5.498  0.459  1.279  C15 A1CH2 7  
A1CH2 C16 C8  C 0 1 Y N N N N N -2.390 -33.628 10.850 1.202  -0.177 0.765  C16 A1CH2 8  
A1CH2 C17 C9  C 0 1 Y N N N N N -3.428 -33.264 10.005 -0.103 -0.381 0.371  C17 A1CH2 9  
A1CH2 C18 C10 C 0 1 Y N N N N N -4.379 -32.311 10.406 -0.487 -1.607 -0.157 C18 A1CH2 10 
A1CH2 C19 C11 C 0 1 N N N N N N -5.981 -34.178 8.793  -3.132 -0.752 1.199  C19 A1CH2 11 
A1CH2 C2  C12 C 0 1 N N N N N N -6.932 -33.114 6.439  -4.529 0.664  -0.710 C2  A1CH2 12 
A1CH2 C20 C13 C 0 1 N N N N N N -6.449 -35.026 7.850  -4.098 0.103  1.573  C20 A1CH2 13 
A1CH2 C21 C14 C 0 1 N N N N N N -7.429 -35.074 5.538  -5.806 1.714  0.760  C21 A1CH2 14 
A1CH2 C3  C15 C 0 1 N N N N N N -6.447 -32.259 7.399  -3.510 -0.229 -1.117 C3  A1CH2 15 
A1CH2 C4  C16 C 0 1 N N N N N N -5.934 -32.811 8.559  -2.820 -0.929 -0.171 C4  A1CH2 16 
A1CH2 C5  C17 C 0 1 N N N N N N -6.001 -30.574 9.780  -2.109 -2.992 -1.379 C5  A1CH2 17 
A1CH2 C6  C18 C 0 1 N N N N N N -6.228 -30.385 11.271 -1.314 -4.174 -0.805 C6  A1CH2 18 
A1CH2 C7  C19 C 0 1 Y N N N N N -4.231 -31.695 11.637 0.442  -2.639 -0.294 C7  A1CH2 19 
A1CH2 C8  C20 C 0 1 Y N N N N N -3.223 -32.086 12.494 1.751  -2.439 0.101  C8  A1CH2 20 
A1CH2 C9  C21 C 0 1 Y N N N N N -2.245 -33.004 12.089 2.138  -1.205 0.633  C9  A1CH2 21 
A1CH2 F1  F1  F 0 1 N N N N N N -1.945 -34.966 17.504 5.598  3.084  0.180  F1  A1CH2 22 
A1CH2 F2  F2  F 0 1 N N N N N N -1.812 -32.818 18.110 6.625  2.357  -1.727 F2  A1CH2 23 
A1CH2 N1  N1  N 0 1 N N N N N N -7.734 -34.080 4.681  -6.156 2.120  -0.477 N1  A1CH2 24 
A1CH2 N2  N2  N 0 1 N N N N N N -7.416 -32.861 5.201  -5.337 1.444  -1.392 N2  A1CH2 25 
A1CH2 N3  N3  N 0 1 N N N N N N -5.470 -31.932 9.592  -1.814 -1.811 -0.550 N3  A1CH2 26 
A1CH2 N4  N4  N 0 1 N N N N N N -1.430 -33.919 14.245 4.153  0.175  0.761  N4  A1CH2 27 
A1CH2 N5  N5  N 0 1 N N N N N N -6.927 -34.488 6.674  -4.806 0.818  0.636  N5  A1CH2 28 
A1CH2 O1  O1  O 0 1 N N N N N N -5.087 -30.711 12.089 0.076  -3.841 -0.815 O1  A1CH2 29 
A1CH2 O2  O2  O 0 1 N N N N N N -0.001 -33.318 12.607 4.133  -1.858 1.654  O2  A1CH2 30 
A1CH2 O3  O3  O 0 1 N N N N N N -7.589 -36.290 5.374  -6.305 2.091  1.806  O3  A1CH2 31 
A1CH2 H1  H1  H 0 1 N N N N N N -8.410 -33.154 2.930  -7.255 3.217  -1.887 H1  A1CH2 32 
A1CH2 H2  H2  H 0 1 N N N N N N -7.653 -34.767 2.707  -8.162 2.730  -0.434 H2  A1CH2 33 
A1CH2 H3  H3  H 0 1 N N N N N N -9.300 -34.638 3.411  -6.969 4.048  -0.339 H3  A1CH2 34 
A1CH2 H4  H4  H 0 1 N N N N N N -3.540 -33.823 14.110 3.280  2.073  0.517  H4  A1CH2 35 
A1CH2 H5  H5  H 0 1 N N N N N N -2.898 -35.215 15.047 2.560  0.780  -0.474 H5  A1CH2 36 
A1CH2 H6  H6  H 0 1 N N N N N N -2.872 -32.270 15.878 4.563  0.685  -1.881 H6  A1CH2 37 
A1CH2 H7  H7  H 0 1 N N N N N N -3.872 -33.583 16.588 3.988  2.368  -1.810 H7  A1CH2 38 
A1CH2 H8  H8  H 0 1 N N N N N N 0.342  -34.020 17.125 6.528  -0.026 -0.552 H8  A1CH2 39 
A1CH2 H9  H9  H 0 1 N N N N N N -0.164 -32.549 16.226 7.384  1.140  0.486  H9  A1CH2 40 
A1CH2 H10 H10 H 0 1 N N N N N N -0.484 -35.457 15.333 5.891  -0.427 1.778  H10 A1CH2 41 
A1CH2 H11 H11 H 0 1 N N N N N N 0.619  -34.223 14.635 5.452  1.287  1.986  H11 A1CH2 42 
A1CH2 H12 H12 H 0 1 N N N N N N -1.693 -34.396 10.548 1.501  0.778  1.171  H12 A1CH2 43 
A1CH2 H13 H13 H 0 1 N N N N N N -3.506 -33.718 9.028  -0.827 0.414  0.473  H13 A1CH2 44 
A1CH2 H14 H14 H 0 1 N N N N N N -5.640 -34.569 9.740  -2.587 -1.305 1.949  H14 A1CH2 45 
A1CH2 H15 H15 H 0 1 N N N N N N -6.448 -36.094 8.013  -4.321 0.229  2.622  H15 A1CH2 46 
A1CH2 H16 H16 H 0 1 N N N N N N -6.466 -31.189 7.252  -3.284 -0.359 -2.165 H16 A1CH2 47 
A1CH2 H17 H17 H 0 1 N N N N N N -5.278 -29.832 9.411  -1.804 -2.806 -2.409 H17 A1CH2 48 
A1CH2 H18 H18 H 0 1 N N N N N N -6.951 -30.462 9.237  -3.176 -3.212 -1.343 H18 A1CH2 49 
A1CH2 H19 H19 H 0 1 N N N N N N -6.490 -29.332 11.449 -1.636 -4.368 0.218  H19 A1CH2 50 
A1CH2 H20 H20 H 0 1 N N N N N N -7.066 -31.028 11.576 -1.483 -5.059 -1.418 H20 A1CH2 51 
A1CH2 H21 H21 H 0 1 N N N N N N -3.187 -31.678 13.493 2.474  -3.234 -0.002 H21 A1CH2 52 
# 
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 
A1CH2 C1  N1  SING N N 1  
A1CH2 N1  N2  SING N N 2  
A1CH2 N1  C21 SING N N 3  
A1CH2 N2  C2  DOUB N N 4  
A1CH2 O3  C21 DOUB N N 5  
A1CH2 C21 N5  SING N N 6  
A1CH2 C2  N5  SING N N 7  
A1CH2 C2  C3  SING N N 8  
A1CH2 N5  C20 SING N N 9  
A1CH2 C3  C4  DOUB N N 10 
A1CH2 C20 C19 DOUB N N 11 
A1CH2 C4  C19 SING N N 12 
A1CH2 C4  N3  SING N N 13 
A1CH2 N3  C5  SING N N 14 
A1CH2 N3  C18 SING N N 15 
A1CH2 C5  C6  SING N N 16 
A1CH2 C17 C18 DOUB Y N 17 
A1CH2 C17 C16 SING Y N 18 
A1CH2 C18 C7  SING Y N 19 
A1CH2 C16 C9  DOUB Y N 20 
A1CH2 C6  O1  SING N N 21 
A1CH2 C7  O1  SING N N 22 
A1CH2 C7  C8  DOUB Y N 23 
A1CH2 C9  C8  SING Y N 24 
A1CH2 C9  C10 SING N N 25 
A1CH2 O2  C10 DOUB N N 26 
A1CH2 C10 N4  SING N N 27 
A1CH2 N4  C11 SING N N 28 
A1CH2 N4  C15 SING N N 29 
A1CH2 C11 C12 SING N N 30 
A1CH2 C15 C14 SING N N 31 
A1CH2 C12 C13 SING N N 32 
A1CH2 C14 C13 SING N N 33 
A1CH2 C13 F1  SING N N 34 
A1CH2 C13 F2  SING N N 35 
A1CH2 C1  H1  SING N N 36 
A1CH2 C1  H2  SING N N 37 
A1CH2 C1  H3  SING N N 38 
A1CH2 C11 H4  SING N N 39 
A1CH2 C11 H5  SING N N 40 
A1CH2 C12 H6  SING N N 41 
A1CH2 C12 H7  SING N N 42 
A1CH2 C14 H8  SING N N 43 
A1CH2 C14 H9  SING N N 44 
A1CH2 C15 H10 SING N N 45 
A1CH2 C15 H11 SING N N 46 
A1CH2 C16 H12 SING N N 47 
A1CH2 C17 H13 SING N N 48 
A1CH2 C19 H14 SING N N 49 
A1CH2 C20 H15 SING N N 50 
A1CH2 C3  H16 SING N N 51 
A1CH2 C5  H17 SING N N 52 
A1CH2 C5  H18 SING N N 53 
A1CH2 C6  H19 SING N N 54 
A1CH2 C6  H20 SING N N 55 
A1CH2 C8  H21 SING N N 56 
# 
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 
A1CH2 SMILES           ACDLabs              14.52   "FC1(F)CCN(CC1)C(=O)c1ccc2c(c1)OCCN2C1=CC2=NN(C)C(=O)N2C=C1"                                                                                             
A1CH2 InChI            InChI                1.06    "InChI=1S/C21H21F2N5O3/c1-25-20(30)28-7-4-15(13-18(28)24-25)27-10-11-31-17-12-14(2-3-16(17)27)19(29)26-8-5-21(22,23)6-9-26/h2-4,7,12-13H,5-6,8-11H2,1H3" 
A1CH2 InChIKey         InChI                1.06    BSUIDNIGESUTFD-UHFFFAOYSA-N                                                                                                                              
A1CH2 SMILES_CANONICAL CACTVS               3.385   "CN1N=C2C=C(C=CN2C1=O)N3CCOc4cc(ccc34)C(=O)N5CCC(F)(F)CC5"                                                                                               
A1CH2 SMILES           CACTVS               3.385   "CN1N=C2C=C(C=CN2C1=O)N3CCOc4cc(ccc34)C(=O)N5CCC(F)(F)CC5"                                                                                               
A1CH2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1C(=O)N2C=CC(=CC2=N1)N3CCOc4c3ccc(c4)C(=O)N5CCC(CC5)(F)F"                                                                                             
A1CH2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1C(=O)N2C=CC(=CC2=N1)N3CCOc4c3ccc(c4)C(=O)N5CCC(CC5)(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 
A1CH2 "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-7-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-methyl[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one" 
A1CH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[7-[4,4-bis(fluoranyl)piperidin-1-yl]carbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CH2 "Create component" 2025-07-07 RCSB 
A1CH2 "Initial release"  2025-09-10 RCSB 
# 
