data_A1A42
# 
_chem_comp.id                                    A1A42 
_chem_comp.name                                  "(3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        318.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A42 
_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        7HCD 
_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 
A1A42 N2  N1  N 0 1 N N N N N N 15.234 5.618  6.355  -4.104 -0.746 0.944  N2  A1A42 1  
A1A42 C3  C1  C 0 1 N N N N N N 14.275 0.059  -0.695 4.147  1.053  -1.005 C3  A1A42 2  
A1A42 C6  C2  C 0 1 N N N N N N 11.991 -0.573 2.319  2.937  -2.513 -0.304 C6  A1A42 3  
A1A42 C9  C3  C 0 1 Y N N N N N 15.523 3.329  2.810  -0.443 1.131  0.260  C9  A1A42 4  
A1A42 C12 C4  C 0 1 Y N N N N N 15.344 4.849  5.182  -2.872 -0.123 0.723  C12 A1A42 5  
A1A42 C14 C5  C 0 1 N N N N N N 14.655 7.551  4.954  -4.695 -0.123 -1.376 C14 A1A42 6  
A1A42 C1  C6  C 0 1 N N N N N N 16.545 -0.553 0.342  4.014  1.749  1.394  C1  A1A42 7  
A1A42 C10 C7  C 0 1 Y N N N N N 15.549 2.711  4.082  -0.589 0.256  1.340  C10 A1A42 8  
A1A42 C11 C8  C 0 1 Y N N N N N 15.439 3.452  5.267  -1.798 -0.365 1.567  C11 A1A42 9  
A1A42 C13 C9  C 0 1 N N N N N N 14.924 6.918  6.331  -5.022 -0.754 -0.047 C13 A1A42 10 
A1A42 C15 C10 C 0 1 Y N N N N N 15.344 5.490  3.925  -2.734 0.750  -0.359 C15 A1A42 11 
A1A42 C16 C11 C 0 1 Y N N N N N 15.453 4.735  2.743  -1.526 1.375  -0.590 C16 A1A42 12 
A1A42 C2  C12 C 0 1 N N S N N N 15.510 0.559  0.073  3.299  1.783  0.041  C2  A1A42 13 
A1A42 C4  C13 C 0 1 N N N N N N 13.313 -0.716 0.203  4.241  -0.429 -0.637 C4  A1A42 14 
A1A42 C5  C14 C 0 1 N N R N N N 12.970 0.163  1.410  2.841  -1.046 -0.635 C5  A1A42 15 
A1A42 C7  C15 C 0 1 N N N N N N 14.253 0.502  2.195  1.978  -0.340 0.416  C7  A1A42 16 
A1A42 C8  C16 C 0 1 N N N N N N 15.705 2.512  1.557  0.851  1.797  0.018  C8  A1A42 17 
A1A42 N1  N2  N 0 1 N N N N N N 15.176 1.271  1.334  2.000  1.105  0.153  N1  A1A42 18 
A1A42 O1  O1  O 0 1 N N N N N N 12.490 -1.430 3.071  1.826  -3.262 -0.245 O1  A1A42 19 
A1A42 O2  O2  O 0 1 N N N N N N 16.451 3.030  0.727  0.882  2.969  -0.304 O2  A1A42 20 
A1A42 O3  O3  O 0 1 N N N N N N 14.843 7.587  7.359  -6.106 -1.269 0.133  O3  A1A42 21 
A1A42 O4  O4  O 0 1 N N N N N N 15.252 6.861  3.847  -3.796 0.974  -1.178 O4  A1A42 22 
A1A42 O5  O5  O 0 1 N N N N N N 10.784 -0.267 2.245  4.016  -3.014 -0.091 O5  A1A42 23 
A1A42 H14 H1  H 0 1 N N N N N N 15.393 5.176  7.238  -4.295 -1.170 1.795  H14 A1A42 24 
A1A42 H7  H2  H 0 1 N N N N N N 13.745 0.926  -1.117 3.682  1.156  -1.986 H7  A1A42 25 
A1A42 H6  H3  H 0 1 N N N N N N 14.608 -0.600 -1.510 5.147  1.486  -1.030 H6  A1A42 26 
A1A42 H16 H4  H 0 1 N N N N N N 15.046 8.579  4.968  -4.226 -0.863 -2.024 H16 A1A42 27 
A1A42 H15 H5  H 0 1 N N N N N N 13.567 7.575  4.795  -5.612 0.237  -1.842 H15 A1A42 28 
A1A42 H4  H6  H 0 1 N N N N N N 17.400 -0.133 0.892  4.982  2.241  1.306  H4  A1A42 29 
A1A42 H5  H7  H 0 1 N N N N N N 16.080 -1.350 0.941  3.409  2.269  2.137  H5  A1A42 30 
A1A42 H3  H8  H 0 1 N N N N N N 16.893 -0.969 -0.615 4.159  0.714  1.703  H3  A1A42 31 
A1A42 H12 H9  H 0 1 N N N N N N 15.657 1.638  4.142  0.247  0.067  1.997  H12 A1A42 32 
A1A42 H13 H10 H 0 1 N N N N N N 15.428 2.957  6.227  -1.909 -1.041 2.403  H13 A1A42 33 
A1A42 H17 H11 H 0 1 N N N N N N 15.483 5.232  1.785  -1.417 2.051  -1.426 H17 A1A42 34 
A1A42 H1  H12 H 0 1 N N N N N N 16.007 1.289  -0.583 3.149  2.818  -0.267 H1  A1A42 35 
A1A42 H8  H13 H 0 1 N N N N N N 12.396 -0.957 -0.355 4.865  -0.946 -1.367 H8  A1A42 36 
A1A42 H9  H14 H 0 1 N N N N N N 13.790 -1.647 0.544  4.684  -0.530 0.354  H9  A1A42 37 
A1A42 H2  H15 H 0 1 N N N N N N 12.507 1.097  1.058  2.388  -0.924 -1.619 H2  A1A42 38 
A1A42 H11 H16 H 0 1 N N N N N N 14.743 -0.430 2.515  0.953  -0.707 0.354  H11 A1A42 39 
A1A42 H10 H17 H 0 1 N N N N N N 13.993 1.102  3.079  2.378  -0.539 1.410  H10 A1A42 40 
A1A42 H18 H18 H 0 1 N N N N N N 11.805 -1.829 3.595  1.938  -4.198 -0.029 H18 A1A42 41 
# 
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 
A1A42 C3  C2  SING N N 1  
A1A42 C3  C4  SING N N 2  
A1A42 C2  C1  SING N N 3  
A1A42 C2  N1  SING N N 4  
A1A42 C4  C5  SING N N 5  
A1A42 O2  C8  DOUB N N 6  
A1A42 N1  C8  SING N N 7  
A1A42 N1  C7  SING N N 8  
A1A42 C5  C7  SING N N 9  
A1A42 C5  C6  SING N N 10 
A1A42 C8  C9  SING N N 11 
A1A42 O5  C6  DOUB N N 12 
A1A42 C6  O1  SING N N 13 
A1A42 C16 C9  DOUB Y N 14 
A1A42 C16 C15 SING Y N 15 
A1A42 C9  C10 SING Y N 16 
A1A42 O4  C15 SING N N 17 
A1A42 O4  C14 SING N N 18 
A1A42 C15 C12 DOUB Y N 19 
A1A42 C10 C11 DOUB Y N 20 
A1A42 C14 C13 SING N N 21 
A1A42 C12 C11 SING Y N 22 
A1A42 C12 N2  SING N N 23 
A1A42 C13 N2  SING N N 24 
A1A42 C13 O3  DOUB N N 25 
A1A42 N2  H14 SING N N 26 
A1A42 C3  H7  SING N N 27 
A1A42 C3  H6  SING N N 28 
A1A42 C14 H16 SING N N 29 
A1A42 C14 H15 SING N N 30 
A1A42 C1  H4  SING N N 31 
A1A42 C1  H5  SING N N 32 
A1A42 C1  H3  SING N N 33 
A1A42 C10 H12 SING N N 34 
A1A42 C11 H13 SING N N 35 
A1A42 C16 H17 SING N N 36 
A1A42 C2  H1  SING N N 37 
A1A42 C4  H8  SING N N 38 
A1A42 C4  H9  SING N N 39 
A1A42 C5  H2  SING N N 40 
A1A42 C7  H11 SING N N 41 
A1A42 C7  H10 SING N N 42 
A1A42 O1  H18 SING N N 43 
# 
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 
A1A42 SMILES           ACDLabs              14.52   "O=C(O)C1CCC(C)N(C1)C(=O)c1ccc2NC(=O)COc2c1"                                                                                                         
A1A42 InChI            InChI                1.06    "InChI=1S/C16H18N2O5/c1-9-2-3-11(16(21)22)7-18(9)15(20)10-4-5-12-13(6-10)23-8-14(19)17-12/h4-6,9,11H,2-3,7-8H2,1H3,(H,17,19)(H,21,22)/t9-,11+/m0/s1" 
A1A42 InChIKey         InChI                1.06    LNIUEVJJANKPAY-GXSJLCMTSA-N                                                                                                                          
A1A42 SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC[C@H](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O"                                                                                                   
A1A42 SMILES           CACTVS               3.385   "C[CH]1CC[CH](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O"                                                                                                     
A1A42 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC[C@H](CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O"                                                                                                 
A1A42 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O"                                                                                                         
# 
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 
A1A42 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid"           
A1A42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},6~{S})-6-methyl-1-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)carbonyl]piperidine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A42 "Create component" 2024-09-09 RCSB 
A1A42 "Initial release"  2025-06-11 RCSB 
# 
