data_A1AAV
# 
_chem_comp.id                                    A1AAV 
_chem_comp.name                                  "N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TNG908 
_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                        409.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAV 
_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        8VEY 
_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 
A1AAV C4  C1  C 0 1 N N N N N N 23.692 -49.023 -8.627  -2.231 3.113  0.644  C4  A1AAV 1  
A1AAV C5  C2  C 0 1 N N R N N N 22.197 -48.916 -8.984  -1.921 2.036  -0.400 C5  A1AAV 2  
A1AAV C7  C3  C 0 1 N N N N N N 22.605 -50.513 -10.906 0.472  2.848  -0.494 C7  A1AAV 3  
A1AAV C8  C4  C 0 1 N N N N N N 21.365 -48.408 -11.270 -0.048 0.472  -0.206 C8  A1AAV 4  
A1AAV C10 C5  C 0 1 N N N N N N 20.772 -47.127 -10.781 1.409  0.201  -0.020 C10 A1AAV 5  
A1AAV N12 N1  N 0 1 N N N N N N 21.305 -45.951 -11.193 1.863  -1.068 -0.016 N12 A1AAV 6  
A1AAV C13 C6  C 0 1 Y N N N N N 20.840 -44.684 -10.791 3.239  -1.318 0.028  C13 A1AAV 7  
A1AAV C20 C7  C 0 1 Y N N N N N 21.767 -43.645 -10.653 4.137  -0.431 -0.564 C20 A1AAV 8  
A1AAV C21 C8  C 0 1 Y N N N N N 21.264 -49.782 -8.146  -2.704 0.788  -0.086 C21 A1AAV 9  
A1AAV C22 C9  C 0 1 Y N N N N N 20.029 -50.162 -8.681  -2.524 0.155  1.136  C22 A1AAV 10 
A1AAV C24 C10 C 0 1 Y N N N N N 19.472 -51.337 -6.662  -4.135 -1.506 0.506  C24 A1AAV 11 
A1AAV C26 C11 C 0 1 Y N N N N N 19.887 -52.139 -4.366  -5.780 -2.564 -1.003 C26 A1AAV 12 
A1AAV C28 C12 C 0 1 Y N N N N N 20.700 -50.961 -6.102  -4.327 -0.869 -0.725 C28 A1AAV 13 
A1AAV C1  C13 C 0 1 N N N N N N 24.915 -49.637 -11.379 1.033  5.137  0.342  C1  A1AAV 14 
A1AAV C2  C14 C 0 1 N N S N N N 24.087 -50.622 -10.539 0.135  3.916  0.553  C2  A1AAV 15 
A1AAV C3  C15 C 0 1 N N N N N N 24.272 -50.377 -9.036  -1.331 4.327  0.402  C3  A1AAV 16 
A1AAV N6  N2  N 0 1 N N N N N N 22.034 -49.241 -10.422 -0.483 1.739  -0.361 N6  A1AAV 17 
A1AAV O9  O1  O 0 1 N N N N N N 21.229 -48.690 -12.444 -0.840 -0.447 -0.218 O9  A1AAV 18 
A1AAV O11 O2  O 0 1 N N N N N N 19.823 -47.184 -10.024 2.184  1.124  0.127  O11 A1AAV 19 
A1AAV C14 C16 C 0 1 Y N N N N N 19.499 -44.408 -10.537 3.727  -2.450 0.666  C14 A1AAV 20 
A1AAV N15 N3  N 0 1 Y N N N N N 19.120 -43.200 -10.165 5.022  -2.692 0.712  N15 A1AAV 21 
A1AAV C16 C17 C 0 1 Y N N N N N 19.968 -42.197 -10.020 5.903  -1.875 0.157  C16 A1AAV 22 
A1AAV N17 N4  N 0 1 N N N N N N 19.466 -40.960 -9.627  7.261  -2.173 0.231  N17 A1AAV 23 
A1AAV C18 C18 C 0 1 Y N N N N N 21.329 -42.390 -10.262 5.488  -0.719 -0.496 C18 A1AAV 24 
A1AAV C19 C19 C 0 1 N N N N N N 22.319 -41.262 -10.104 6.498  0.209  -1.122 C19 A1AAV 25 
A1AAV C23 C20 C 0 1 Y N N N N N 19.147 -50.933 -7.955  -3.234 -0.987 1.433  C23 A1AAV 26 
A1AAV S25 S1  S 0 1 Y N N N N N 18.599 -52.301 -5.475  -5.188 -2.917 0.559  S25 A1AAV 27 
A1AAV N27 N5  N 0 1 Y N N N N N 20.842 -51.440 -4.851  -5.237 -1.510 -1.483 N27 A1AAV 28 
A1AAV C29 C21 C 0 1 Y N N N N N 21.587 -50.173 -6.869  -3.585 0.297  -1.002 C29 A1AAV 29 
A1AAV H1  H1  H 0 1 N N N N N N 23.810 -48.898 -7.541  -3.276 3.412  0.559  H1  A1AAV 30 
A1AAV H2  H2  H 0 1 N N N N N N 24.242 -48.226 -9.150  -2.046 2.716  1.642  H2  A1AAV 31 
A1AAV H3  H3  H 0 1 N N N N N N 21.899 -47.868 -8.836  -2.194 2.399  -1.391 H3  A1AAV 32 
A1AAV H4  H4  H 0 1 N N N N N N 22.501 -50.561 -12.000 0.396  3.278  -1.492 H4  A1AAV 33 
A1AAV H5  H5  H 0 1 N N N N N N 22.058 -51.350 -10.448 1.484  2.480  -0.328 H5  A1AAV 34 
A1AAV H6  H6  H 0 1 N N N N N N 22.080 -45.985 -11.824 1.236  -1.807 -0.044 H6  A1AAV 35 
A1AAV H7  H7  H 0 1 N N N N N N 22.815 -43.820 -10.849 3.786  0.459  -1.065 H7  A1AAV 36 
A1AAV H8  H8  H 0 1 N N N N N N 19.762 -49.846 -9.679  -1.825 0.557  1.854  H8  A1AAV 37 
A1AAV H9  H9  H 0 1 N N N N N N 19.894 -52.573 -3.377  -6.519 -3.157 -1.520 H9  A1AAV 38 
A1AAV H10 H10 H 0 1 N N N N N N 25.977 -49.725 -11.107 0.867  5.542  -0.656 H10 A1AAV 39 
A1AAV H11 H11 H 0 1 N N N N N N 24.790 -49.871 -12.447 0.793  5.896  1.086  H11 A1AAV 40 
A1AAV H12 H12 H 0 1 N N N N N N 24.570 -48.610 -11.185 2.077  4.843  0.446  H12 A1AAV 41 
A1AAV H13 H13 H 0 1 N N N N N N 24.427 -51.643 -10.768 0.300  3.511  1.551  H13 A1AAV 42 
A1AAV H14 H14 H 0 1 N N N N N N 23.759 -51.172 -8.476  -1.499 4.709  -0.605 H14 A1AAV 43 
A1AAV H15 H15 H 0 1 N N N N N N 25.346 -50.395 -8.798  -1.567 5.105  1.129  H15 A1AAV 44 
A1AAV H16 H16 H 0 1 N N N N N N 18.762 -45.190 -10.645 3.037  -3.139 1.131  H16 A1AAV 45 
A1AAV H17 H17 H 0 1 N N N N N N 18.475 -41.025 -9.507  7.557  -2.976 0.688  H17 A1AAV 46 
A1AAV H18 H18 H 0 1 N N N N N N 19.889 -40.688 -8.763  7.911  -1.578 -0.174 H18 A1AAV 47 
A1AAV H19 H19 H 0 1 N N N N N N 22.421 -40.726 -11.059 6.808  0.955  -0.390 H19 A1AAV 48 
A1AAV H20 H20 H 0 1 N N N N N N 21.962 -40.567 -9.330  7.366  -0.365 -1.446 H20 A1AAV 49 
A1AAV H21 H21 H 0 1 N N N N N N 23.296 -41.671 -9.807  6.050  0.707  -1.982 H21 A1AAV 50 
A1AAV H22 H22 H 0 1 N N N N N N 18.202 -51.225 -8.389  -3.093 -1.479 2.384  H22 A1AAV 51 
A1AAV H23 H23 H 0 1 N N N N N N 22.534 -49.873 -6.445  -3.717 0.805  -1.946 H23 A1AAV 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 
A1AAV O9  C8  DOUB N N 1  
A1AAV C1  C2  SING N N 2  
A1AAV C8  C10 SING N N 3  
A1AAV C8  N6  SING N N 4  
A1AAV N12 C13 SING N N 5  
A1AAV N12 C10 SING N N 6  
A1AAV C7  C2  SING N N 7  
A1AAV C7  N6  SING N N 8  
A1AAV C13 C20 DOUB Y N 9  
A1AAV C13 C14 SING Y N 10 
A1AAV C10 O11 DOUB N N 11 
A1AAV C20 C18 SING Y N 12 
A1AAV C2  C3  SING N N 13 
A1AAV C14 N15 DOUB Y N 14 
A1AAV N6  C5  SING N N 15 
A1AAV C18 C19 SING N N 16 
A1AAV C18 C16 DOUB Y N 17 
A1AAV N15 C16 SING Y N 18 
A1AAV C16 N17 SING N N 19 
A1AAV C3  C4  SING N N 20 
A1AAV C5  C4  SING N N 21 
A1AAV C5  C21 SING N N 22 
A1AAV C22 C21 DOUB Y N 23 
A1AAV C22 C23 SING Y N 24 
A1AAV C21 C29 SING Y N 25 
A1AAV C23 C24 DOUB Y N 26 
A1AAV C29 C28 DOUB Y N 27 
A1AAV C24 C28 SING Y N 28 
A1AAV C24 S25 SING Y N 29 
A1AAV C28 N27 SING Y N 30 
A1AAV S25 C26 SING Y N 31 
A1AAV N27 C26 DOUB Y N 32 
A1AAV C4  H1  SING N N 33 
A1AAV C4  H2  SING N N 34 
A1AAV C5  H3  SING N N 35 
A1AAV C7  H4  SING N N 36 
A1AAV C7  H5  SING N N 37 
A1AAV N12 H6  SING N N 38 
A1AAV C20 H7  SING N N 39 
A1AAV C22 H8  SING N N 40 
A1AAV C26 H9  SING N N 41 
A1AAV C1  H10 SING N N 42 
A1AAV C1  H11 SING N N 43 
A1AAV C1  H12 SING N N 44 
A1AAV C2  H13 SING N N 45 
A1AAV C3  H14 SING N N 46 
A1AAV C3  H15 SING N N 47 
A1AAV C14 H16 SING N N 48 
A1AAV N17 H17 SING N N 49 
A1AAV N17 H18 SING N N 50 
A1AAV C19 H19 SING N N 51 
A1AAV C19 H20 SING N N 52 
A1AAV C19 H21 SING N N 53 
A1AAV C23 H22 SING N N 54 
A1AAV C29 H23 SING N N 55 
# 
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 
A1AAV SMILES           ACDLabs              12.01 "Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1"                                                                                                                                    
A1AAV InChI            InChI                1.06  "InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1" 
A1AAV InChIKey         InChI                1.06  NXXBDYHMHHINFC-YVEFUNNKSA-N                                                                                                                                                          
A1AAV SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3"                                                                                                                       
A1AAV SMILES           CACTVS               3.385 "C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3"                                                                                                                          
A1AAV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc4c(c3)ncs4)C"                                                                                                                         
A1AAV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)ncs4)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 
A1AAV "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide"                         
A1AAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(6-azanyl-5-methyl-pyridin-3-yl)-2-[(2~{R},5~{S})-2-(1,3-benzothiazol-5-yl)-5-methyl-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 
A1AAV "Create component" 2023-12-31 RCSB 
A1AAV "Initial release"  2024-04-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AAV 
_pdbx_chem_comp_synonyms.name         TNG908 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "company code name" 
# 
