data_A1AAT
# 
_chem_comp.id                                    A1AAT 
_chem_comp.name                                  "N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-31 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        352.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAT 
_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        8VEU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AAT C4  C1  C 0 1 N N N N N N 23.813 -49.926 -8.794  -3.779 1.624  0.591  C4  A1AAT 1  
A1AAT C5  C2  C 0 1 N N R N N N 22.317 -49.834 -9.145  -3.138 0.734  -0.479 C5  A1AAT 2  
A1AAT C7  C3  C 0 1 N N N N N N 22.770 -51.272 -11.203 -1.098 2.228  -0.465 C7  A1AAT 3  
A1AAT C8  C4  C 0 1 N N N N N N 21.512 -49.191 -11.389 -0.886 -0.204 -0.277 C8  A1AAT 4  
A1AAT C10 C5  C 0 1 N N N N N N 20.851 -47.975 -10.842 0.581  -0.034 -0.052 C10 A1AAT 5  
A1AAT N12 N1  N 0 1 N N N N N N 21.406 -46.758 -11.086 1.395  -1.108 -0.076 N12 A1AAT 6  
A1AAT C13 C6  C 0 1 Y N N N N N 20.889 -45.503 -10.694 2.781  -0.937 0.004  C13 A1AAT 7  
A1AAT C20 C7  C 0 1 Y N N N N N 21.757 -44.413 -10.607 3.384  0.204  -0.525 C20 A1AAT 8  
A1AAT C21 C8  C 0 1 Y N N N N N 21.394 -50.749 -8.347  -3.516 -0.704 -0.234 C21 A1AAT 9  
A1AAT C22 C9  C 0 1 Y N N N N N 21.759 -51.280 -7.108  -4.194 -1.416 -1.206 C22 A1AAT 10 
A1AAT C24 C10 C 0 1 Y N N N N N 19.610 -52.365 -6.919  -4.210 -3.342 0.217  C24 A1AAT 11 
A1AAT C26 C11 C 0 1 Y N N N N N 20.116 -51.029 -8.843  -3.181 -1.312 0.962  C26 A1AAT 12 
A1AAT C1  C12 C 0 1 N N N N N N 25.044 -50.355 -11.661 -1.269 4.542  0.466  C1  A1AAT 13 
A1AAT C2  C13 C 0 1 N N S N N N 24.249 -51.382 -10.842 -1.762 3.101  0.605  C2  A1AAT 14 
A1AAT C3  C14 C 0 1 N N N N N N 24.438 -51.213 -9.318  -3.281 3.060  0.420  C3  A1AAT 15 
A1AAT N6  N2  N 0 1 N N N N N N 22.179 -50.067 -10.603 -1.678 0.879  -0.402 N6  A1AAT 16 
A1AAT O9  O1  O 0 1 N N N N N N 21.391 -49.390 -12.585 -1.365 -1.317 -0.347 O9  A1AAT 17 
A1AAT O11 O2  O 0 1 N N N N N N 19.817 -48.151 -10.223 1.040  1.071  0.152  O11 A1AAT 18 
A1AAT C14 C15 C 0 1 Y N N N N N 19.537 -45.282 -10.463 3.573  -1.898 0.617  C14 A1AAT 19 
A1AAT N15 N3  N 0 1 Y N N N N N 19.087 -44.087 -10.140 4.880  -1.743 0.697  N15 A1AAT 20 
A1AAT C16 C16 C 0 1 Y N N N N N 19.890 -43.054 -10.035 5.486  -0.675 0.201  C16 A1AAT 21 
A1AAT N17 N4  N 0 1 N N N N N N 19.385 -41.813 -9.695  6.869  -0.557 0.310  N17 A1AAT 22 
A1AAT C18 C17 C 0 1 Y N N N N N 21.241 -43.185 -10.265 4.756  0.331  -0.422 C18 A1AAT 23 
A1AAT C19 C18 C 0 1 N N N N N N 22.121 -41.973 -10.145 5.453  1.546  -0.979 C19 A1AAT 24 
A1AAT C23 C19 C 0 1 Y N N N N N 20.872 -52.089 -6.409  -4.541 -2.735 -0.980 C23 A1AAT 25 
A1AAT C25 C20 C 0 1 Y N N N N N 19.233 -51.840 -8.141  -3.528 -2.631 1.187  C25 A1AAT 26 
A1AAT H1  H1  H 0 1 N N N N N N 23.925 -49.895 -7.700  -4.863 1.599  0.482  H1  A1AAT 27 
A1AAT H2  H2  H 0 1 N N N N N N 24.337 -49.068 -9.240  -3.504 1.258  1.580  H2  A1AAT 28 
A1AAT H3  H3  H 0 1 N N N N N N 22.003 -48.800 -8.942  -3.487 1.040  -1.466 H3  A1AAT 29 
A1AAT H4  H4  H 0 1 N N N N N N 22.668 -51.218 -12.297 -1.278 2.658  -1.451 H4  A1AAT 30 
A1AAT H5  H5  H 0 1 N N N N N N 22.239 -52.160 -10.828 -0.025 2.173  -0.279 H5  A1AAT 31 
A1AAT H6  H6  H 0 1 N N N N N N 22.267 -46.750 -11.594 1.019  -2.000 -0.150 H6  A1AAT 32 
A1AAT H7  H7  H 0 1 N N N N N N 22.812 -44.532 -10.804 2.792  0.970  -1.004 H7  A1AAT 33 
A1AAT H8  H8  H 0 1 N N N N N N 22.732 -51.061 -6.693  -4.452 -0.942 -2.141 H8  A1AAT 34 
A1AAT H9  H9  H 0 1 N N N N N N 18.925 -52.988 -6.363  -4.481 -4.372 0.393  H9  A1AAT 35 
A1AAT H10 H10 H 0 1 N N N N N N 19.810 -50.607 -9.789  -2.648 -0.757 1.719  H10 A1AAT 36 
A1AAT H11 H11 H 0 1 N N N N N N 26.111 -50.429 -11.406 -1.527 4.921  -0.522 H11 A1AAT 37 
A1AAT H12 H12 H 0 1 N N N N N N 24.909 -50.558 -12.734 -1.741 5.163  1.228  H12 A1AAT 38 
A1AAT H13 H13 H 0 1 N N N N N N 24.681 -49.342 -11.431 -0.187 4.570  0.595  H13 A1AAT 39 
A1AAT H14 H14 H 0 1 N N N N N N 24.598 -52.387 -11.120 -1.505 2.722  1.594  H14 A1AAT 40 
A1AAT H15 H15 H 0 1 N N N N N N 23.969 -52.067 -8.807  -3.534 3.417  -0.578 H15 A1AAT 41 
A1AAT H16 H16 H 0 1 N N N N N N 25.515 -51.199 -9.095  -3.754 3.700  1.165  H16 A1AAT 42 
A1AAT H17 H17 H 0 1 N N N N N N 18.843 -46.105 -10.550 3.113  -2.782 1.033  H17 A1AAT 43 
A1AAT H18 H18 H 0 1 N N N N N N 18.396 -41.879 -9.565  7.383  -1.254 0.746  H18 A1AAT 44 
A1AAT H19 H19 H 0 1 N N N N N N 19.812 -41.501 -8.847  7.318  0.223  -0.052 H19 A1AAT 45 
A1AAT H20 H20 H 0 1 N N N N N N 22.182 -41.466 -11.119 5.510  2.317  -0.211 H20 A1AAT 46 
A1AAT H21 H21 H 0 1 N N N N N N 21.697 -41.284 -9.399  6.460  1.273  -1.296 H21 A1AAT 47 
A1AAT H22 H22 H 0 1 N N N N N N 23.128 -42.281 -9.828  4.894  1.925  -1.835 H22 A1AAT 48 
A1AAT H23 H23 H 0 1 N N N N N N 21.167 -52.508 -5.458  -5.070 -3.292 -1.740 H23 A1AAT 49 
A1AAT H24 H24 H 0 1 N N N N N N 18.257 -52.059 -8.548  -3.266 -3.106 2.121  H24 A1AAT 50 
# 
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 
A1AAT O9  C8  DOUB N N 1  
A1AAT C1  C2  SING N N 2  
A1AAT C8  C10 SING N N 3  
A1AAT C8  N6  SING N N 4  
A1AAT C7  C2  SING N N 5  
A1AAT C7  N6  SING N N 6  
A1AAT N12 C10 SING N N 7  
A1AAT N12 C13 SING N N 8  
A1AAT C10 O11 DOUB N N 9  
A1AAT C2  C3  SING N N 10 
A1AAT C13 C20 DOUB Y N 11 
A1AAT C13 C14 SING Y N 12 
A1AAT C20 C18 SING Y N 13 
A1AAT N6  C5  SING N N 14 
A1AAT C14 N15 DOUB Y N 15 
A1AAT C18 C19 SING N N 16 
A1AAT C18 C16 DOUB Y N 17 
A1AAT N15 C16 SING Y N 18 
A1AAT C16 N17 SING N N 19 
A1AAT C3  C4  SING N N 20 
A1AAT C5  C4  SING N N 21 
A1AAT C5  C21 SING N N 22 
A1AAT C26 C21 DOUB Y N 23 
A1AAT C26 C25 SING Y N 24 
A1AAT C21 C22 SING Y N 25 
A1AAT C25 C24 DOUB Y N 26 
A1AAT C22 C23 DOUB Y N 27 
A1AAT C24 C23 SING Y N 28 
A1AAT C4  H1  SING N N 29 
A1AAT C4  H2  SING N N 30 
A1AAT C5  H3  SING N N 31 
A1AAT C7  H4  SING N N 32 
A1AAT C7  H5  SING N N 33 
A1AAT N12 H6  SING N N 34 
A1AAT C20 H7  SING N N 35 
A1AAT C22 H8  SING N N 36 
A1AAT C24 H9  SING N N 37 
A1AAT C26 H10 SING N N 38 
A1AAT C1  H11 SING N N 39 
A1AAT C1  H12 SING N N 40 
A1AAT C1  H13 SING N N 41 
A1AAT C2  H14 SING N N 42 
A1AAT C3  H15 SING N N 43 
A1AAT C3  H16 SING N N 44 
A1AAT C14 H17 SING N N 45 
A1AAT N17 H18 SING N N 46 
A1AAT N17 H19 SING N N 47 
A1AAT C19 H20 SING N N 48 
A1AAT C19 H21 SING N N 49 
A1AAT C19 H22 SING N N 50 
A1AAT C23 H23 SING N N 51 
A1AAT C25 H24 SING N N 52 
# 
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 
A1AAT SMILES           ACDLabs              12.01 "CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1"                                                                                                                         
A1AAT InChI            InChI                1.06  "InChI=1S/C20H24N4O2/c1-13-8-9-17(15-6-4-3-5-7-15)24(12-13)20(26)19(25)23-16-10-14(2)18(21)22-11-16/h3-7,10-11,13,17H,8-9,12H2,1-2H3,(H2,21,22)(H,23,25)/t13-,17+/m0/s1" 
A1AAT InChIKey         InChI                1.06  NMFOHKBBJRAXGJ-SUMWQHHRSA-N                                                                                                                                              
A1AAT SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccccc3"                                                                                                                
A1AAT SMILES           CACTVS               3.385 "C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccccc3"                                                                                                                   
A1AAT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccccc3)C"                                                                                                                    
A1AAT SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccccc3)C"                                                                                                                             
# 
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 
A1AAT "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide"                         
A1AAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(6-azanyl-5-methyl-pyridin-3-yl)-2-[(2~{R},5~{S})-5-methyl-2-phenyl-piperidin-1-yl]-2-oxidanylidene-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAT "Create component" 2023-12-31 RCSB 
A1AAT "Initial release"  2024-04-24 RCSB 
# 
