data_A1BV0
# 
_chem_comp.id                                    A1BV0 
_chem_comp.name                                  "N-(6-amino-5-ethylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H36 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TNG462 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        520.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV0 
_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        9N3R 
_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 
A1BV0 N1  N1  N 0 1 N N N N N N 22.230 -21.337 55.657 -2.805 1.141  0.525  N1  A1BV0 1  
A1BV0 N3  N2  N 0 1 Y N N N N N 21.808 -16.091 49.364 3.744  -0.487 -0.907 N3  A1BV0 2  
A1BV0 C4  C1  C 0 1 Y N N N N N 22.755 -23.664 55.269 -4.900 1.738  -0.540 C4  A1BV0 3  
A1BV0 C5  C2  C 0 1 Y N N N N N 21.823 -22.624 55.256 -3.927 1.972  0.432  C5  A1BV0 4  
A1BV0 C6  C3  C 0 1 N N N N N N 21.660 -20.163 55.288 -2.893 -0.154 0.161  C6  A1BV0 5  
A1BV0 C7  C4  C 0 1 N N N N N N 22.242 -18.892 55.812 -1.667 -1.005 0.126  C7  A1BV0 6  
A1BV0 C8  C5  C 0 1 N N N N N N 23.507 -16.826 55.515 -3.020 -2.853 -0.737 C8  A1BV0 7  
A1BV0 C10 C6  C 0 1 N N N N N N 25.802 -17.799 55.863 -4.438 -4.899 -0.493 C10 A1BV0 8  
A1BV0 C13 C7  C 0 1 N N R N N N 23.121 -18.429 53.571 -0.505 -3.049 -0.558 C13 A1BV0 9  
A1BV0 C15 C8  C 0 1 Y N N N N N 20.937 -17.258 53.216 0.781  -2.181 1.405  C15 A1BV0 10 
A1BV0 C17 C9  C 0 1 Y N N N N N 20.407 -16.164 51.154 2.823  -0.955 1.119  C17 A1BV0 11 
A1BV0 C20 C10 C 0 1 Y N N N N N 22.530 -17.279 51.437 1.611  -1.776 -0.800 C20 A1BV0 12 
A1BV0 C21 C11 C 0 1 N N N N N N 20.869 -14.861 47.444 5.843  0.795  -0.753 C21 A1BV0 13 
A1BV0 C22 C12 C 0 1 N N N N N N 21.961 -15.547 46.619 5.821  2.264  -0.321 C22 A1BV0 14 
A1BV0 C24 C13 C 0 1 N N N N N N 20.628 -14.728 43.191 9.493  3.022  -0.669 C24 A1BV0 15 
A1BV0 C26 C14 C 0 1 N N N N N N 19.514 -15.089 46.769 7.118  0.135  -0.220 C26 A1BV0 16 
A1BV0 C28 C15 C 0 1 Y N N N N N 21.040 -25.134 54.486 -6.078 3.639  0.308  C28 A1BV0 17 
A1BV0 C1  C16 C 0 1 N N N N N N 24.658 -25.622 55.483 -8.257 1.665  -0.988 C1  A1BV0 18 
A1BV0 C11 C17 C 0 1 N N N N N N 25.132 -16.871 53.623 -1.949 -5.076 -0.346 C11 A1BV0 19 
A1BV0 C12 C18 C 0 1 N N N N N N 24.591 -18.225 53.153 -0.675 -4.393 0.156  C12 A1BV0 20 
A1BV0 C14 C19 C 0 1 Y N N N N N 22.175 -17.625 52.707 0.670  -2.310 0.028  C14 A1BV0 21 
A1BV0 C16 C20 C 0 1 Y N N N N N 20.056 -16.530 52.450 1.852  -1.508 1.951  C16 A1BV0 22 
A1BV0 C18 C21 C 0 1 Y N N N N N 20.848 -15.427 48.840 4.637  0.087  -0.193 C18 A1BV0 23 
A1BV0 C19 C22 C 0 1 Y N N N N N 21.650 -16.533 50.626 2.717  -1.082 -0.270 C19 A1BV0 24 
A1BV0 C2  C23 C 0 1 N N N N N N 23.331 -26.080 54.874 -7.066 2.377  -1.631 C2  A1BV0 25 
A1BV0 C23 C24 C 0 1 N N N N N N 21.950 -14.969 45.203 7.079  2.964  -0.841 C23 A1BV0 26 
A1BV0 C25 C25 C 0 1 N N N N N N 19.567 -14.510 45.354 8.338  0.896  -0.743 C25 A1BV0 27 
A1BV0 C27 C26 C 0 1 Y N N N N N 20.526 -22.915 54.857 -4.085 3.038  1.305  C27 A1BV0 28 
A1BV0 C3  C27 C 0 1 Y N N N N N 22.356 -24.930 54.878 -5.989 2.588  -0.599 C3  A1BV0 29 
A1BV0 C9  C28 C 0 1 N N S N N N 24.989 -16.721 55.139 -3.161 -4.200 -0.021 C9  A1BV0 30 
A1BV0 N2  N3  N 0 1 N N N N N N 22.937 -18.076 54.991 -1.728 -2.256 -0.371 N2  A1BV0 31 
A1BV0 N4  N4  N 0 1 N N N N N N 20.631 -15.176 44.590 8.270  2.295  -0.303 N4  A1BV0 32 
A1BV0 N5  N5  N 0 1 Y N N N N N 20.179 -24.132 54.489 -5.141 3.825  1.224  N5  A1BV0 33 
A1BV0 N6  N6  N 0 1 N N N N N N 20.620 -26.402 54.092 -7.170 4.500  0.257  N6  A1BV0 34 
A1BV0 O1  O1  O 0 1 N N N N N N 20.692 -20.104 54.554 -3.969 -0.628 -0.140 O1  A1BV0 35 
A1BV0 O2  O2  O 0 1 N N N N N N 22.096 -18.593 56.980 -0.614 -0.570 0.547  O2  A1BV0 36 
A1BV0 S   S1  S 0 1 Y N N N N N 19.541 -15.253 49.922 4.290  -0.048 1.472  S   A1BV0 37 
A1BV0 H7  H1  H 0 1 N N N N N N 23.015 -21.283 56.274 -1.963 1.497  0.848  H7  A1BV0 38 
A1BV0 H6  H2  H 0 1 N N N N N N 23.773 -23.483 55.580 -4.802 0.916  -1.233 H6  A1BV0 39 
A1BV0 H9  H3  H 0 1 N N N N N N 22.962 -15.971 55.088 -3.059 -3.007 -1.815 H9  A1BV0 40 
A1BV0 H8  H4  H 0 1 N N N N N N 23.408 -16.813 56.610 -3.830 -2.191 -0.433 H8  A1BV0 41 
A1BV0 H13 H5  H 0 1 N N N N N N 26.862 -17.710 55.583 -4.384 -5.064 -1.570 H13 A1BV0 42 
A1BV0 H12 H6  H 0 1 N N N N N N 25.698 -17.668 56.950 -4.538 -5.857 0.016  H12 A1BV0 43 
A1BV0 H11 H7  H 0 1 N N N N N N 25.429 -18.793 55.576 -5.300 -4.273 -0.264 H11 A1BV0 44 
A1BV0 H18 H8  H 0 1 N N N N N N 22.880 -19.494 53.441 -0.338 -3.216 -1.622 H18 A1BV0 45 
A1BV0 H19 H9  H 0 1 N N N N N N 20.663 -17.546 54.220 0.028  -2.609 2.050  H19 A1BV0 46 
A1BV0 H21 H10 H 0 1 N N N N N N 23.492 -17.578 51.049 1.508  -1.886 -1.870 H21 A1BV0 47 
A1BV0 H22 H11 H 0 1 N N N N N N 21.074 -13.781 47.488 5.830  0.735  -1.841 H22 A1BV0 48 
A1BV0 H23 H12 H 0 1 N N N N N N 22.942 -15.368 47.083 4.937  2.751  -0.734 H23 A1BV0 49 
A1BV0 H24 H13 H 0 1 N N N N N N 21.767 -16.629 46.578 5.795  2.324  0.767  H24 A1BV0 50 
A1BV0 H29 H14 H 0 1 N N N N N N 19.632 -14.893 42.755 9.448  4.034  -0.266 H29 A1BV0 51 
A1BV0 H28 H15 H 0 1 N N N N N N 20.874 -13.657 43.149 10.360 2.505  -0.257 H28 A1BV0 52 
A1BV0 H27 H16 H 0 1 N N N N N N 21.376 -15.299 42.622 9.578  3.066  -1.754 H27 A1BV0 53 
A1BV0 H32 H17 H 0 1 N N N N N N 19.302 -16.167 46.720 7.112  0.160  0.870  H32 A1BV0 54 
A1BV0 H33 H18 H 0 1 N N N N N N 18.724 -14.586 47.346 7.160  -0.900 -0.559 H33 A1BV0 55 
A1BV0 H2  H19 H 0 1 N N N N N N 25.371 -26.459 55.481 -7.936 0.700  -0.596 H2  A1BV0 56 
A1BV0 H3  H20 H 0 1 N N N N N N 25.067 -24.791 54.889 -8.649 2.275  -0.174 H3  A1BV0 57 
A1BV0 H1  H21 H 0 1 N N N N N N 24.490 -25.286 56.517 -9.036 1.512  -1.735 H1  A1BV0 58 
A1BV0 H15 H22 H 0 1 N N N N N N 24.569 -16.067 53.127 -1.883 -5.219 -1.424 H15 A1BV0 59 
A1BV0 H14 H23 H 0 1 N N N N N N 26.195 -16.795 53.353 -2.059 -6.044 0.143  H14 A1BV0 60 
A1BV0 H17 H24 H 0 1 N N N N N N 24.660 -18.275 52.056 0.186  -5.028 -0.054 H17 A1BV0 61 
A1BV0 H16 H25 H 0 1 N N N N N N 25.202 -19.026 53.596 -0.750 -4.227 1.231  H16 A1BV0 62 
A1BV0 H20 H26 H 0 1 N N N N N N 19.096 -16.244 52.853 1.937  -1.408 3.023  H20 A1BV0 63 
A1BV0 H5  H27 H 0 1 N N N N N N 23.498 -26.416 53.840 -6.674 1.766  -2.445 H5  A1BV0 64 
A1BV0 H4  H28 H 0 1 N N N N N N 22.922 -26.911 55.468 -7.387 3.342  -2.023 H4  A1BV0 65 
A1BV0 H26 H29 H 0 1 N N N N N N 22.167 -13.892 45.247 7.097  2.916  -1.930 H26 A1BV0 66 
A1BV0 H25 H30 H 0 1 N N N N N N 22.717 -15.473 44.597 7.073  4.006  -0.524 H25 A1BV0 67 
A1BV0 H30 H31 H 0 1 N N N N N N 19.775 -13.431 45.407 9.247  0.436  -0.354 H30 A1BV0 68 
A1BV0 H31 H32 H 0 1 N N N N N N 18.600 -14.673 44.855 8.350  0.858  -1.832 H31 A1BV0 69 
A1BV0 H34 H33 H 0 1 N N N N N N 19.786 -22.128 54.848 -3.336 3.225  2.061  H34 A1BV0 70 
A1BV0 H10 H34 H 0 1 N N N N N N 25.364 -15.731 55.437 -3.214 -4.036 1.056  H10 A1BV0 71 
A1BV0 H36 H36 H 0 1 N N N N N N 19.651 -26.372 53.848 -7.864 4.365  -0.408 H36 A1BV0 72 
A1BV0 H35 H37 H 0 1 N N N N N N 21.154 -26.699 53.300 -7.239 5.235  0.886  H35 A1BV0 73 
# 
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 
A1BV0 C1  C2  SING N N 1  
A1BV0 C2  C3  SING N N 2  
A1BV0 C3  C4  DOUB Y N 3  
A1BV0 C3  C28 SING Y N 4  
A1BV0 C4  C5  SING Y N 5  
A1BV0 C5  N1  SING N N 6  
A1BV0 C5  C27 DOUB Y N 7  
A1BV0 N1  C6  SING N N 8  
A1BV0 C6  O1  DOUB N N 9  
A1BV0 C6  C7  SING N N 10 
A1BV0 C7  O2  DOUB N N 11 
A1BV0 C7  N2  SING N N 12 
A1BV0 N2  C8  SING N N 13 
A1BV0 N2  C13 SING N N 14 
A1BV0 C8  C9  SING N N 15 
A1BV0 C9  C10 SING N N 16 
A1BV0 C9  C11 SING N N 17 
A1BV0 C11 C12 SING N N 18 
A1BV0 C12 C13 SING N N 19 
A1BV0 C13 C14 SING N N 20 
A1BV0 C14 C15 DOUB Y N 21 
A1BV0 C14 C20 SING Y N 22 
A1BV0 C15 C16 SING Y N 23 
A1BV0 C16 C17 DOUB Y N 24 
A1BV0 C17 S   SING Y N 25 
A1BV0 C17 C19 SING Y N 26 
A1BV0 S   C18 SING Y N 27 
A1BV0 C18 N3  DOUB Y N 28 
A1BV0 C18 C21 SING N N 29 
A1BV0 N3  C19 SING Y N 30 
A1BV0 C19 C20 DOUB Y N 31 
A1BV0 C21 C22 SING N N 32 
A1BV0 C21 C26 SING N N 33 
A1BV0 C22 C23 SING N N 34 
A1BV0 C23 N4  SING N N 35 
A1BV0 N4  C24 SING N N 36 
A1BV0 N4  C25 SING N N 37 
A1BV0 C25 C26 SING N N 38 
A1BV0 C27 N5  SING Y N 39 
A1BV0 N5  C28 DOUB Y N 40 
A1BV0 C28 N6  SING N N 41 
A1BV0 N1  H7  SING N N 42 
A1BV0 C4  H6  SING N N 43 
A1BV0 C8  H9  SING N N 44 
A1BV0 C8  H8  SING N N 45 
A1BV0 C10 H13 SING N N 46 
A1BV0 C10 H12 SING N N 47 
A1BV0 C10 H11 SING N N 48 
A1BV0 C13 H18 SING N N 49 
A1BV0 C15 H19 SING N N 50 
A1BV0 C20 H21 SING N N 51 
A1BV0 C21 H22 SING N N 52 
A1BV0 C22 H23 SING N N 53 
A1BV0 C22 H24 SING N N 54 
A1BV0 C24 H29 SING N N 55 
A1BV0 C24 H28 SING N N 56 
A1BV0 C24 H27 SING N N 57 
A1BV0 C26 H32 SING N N 58 
A1BV0 C26 H33 SING N N 59 
A1BV0 C1  H2  SING N N 60 
A1BV0 C1  H3  SING N N 61 
A1BV0 C1  H1  SING N N 62 
A1BV0 C11 H15 SING N N 63 
A1BV0 C11 H14 SING N N 64 
A1BV0 C12 H17 SING N N 65 
A1BV0 C12 H16 SING N N 66 
A1BV0 C16 H20 SING N N 67 
A1BV0 C2  H5  SING N N 68 
A1BV0 C2  H4  SING N N 69 
A1BV0 C23 H26 SING N N 70 
A1BV0 C23 H25 SING N N 71 
A1BV0 C25 H30 SING N N 72 
A1BV0 C25 H31 SING N N 73 
A1BV0 C27 H34 SING N N 74 
A1BV0 C9  H10 SING N N 75 
A1BV0 N6  H36 SING N N 76 
A1BV0 N6  H35 SING N N 77 
# 
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 
A1BV0 SMILES           ACDLabs              14.52   "CCc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2nc(sc2cc1)C1CCN(C)CC1"                                                                                                                                                            
A1BV0 InChI            InChI                1.06    "InChI=1S/C28H36N6O2S/c1-4-18-13-21(15-30-25(18)29)31-26(35)28(36)34-16-17(2)5-7-23(34)20-6-8-24-22(14-20)32-27(37-24)19-9-11-33(3)12-10-19/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35)/t17-,23+/m0/s1" 
A1BV0 InChIKey         InChI                1.06    DHAGMIPSRSPWSH-GAJHUEQPSA-N                                                                                                                                                                                                
A1BV0 SMILES_CANONICAL CACTVS               3.385   "CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N"                                                                                                                                                  
A1BV0 SMILES           CACTVS               3.385   "CCc1cc(NC(=O)C(=O)N2C[CH](C)CC[CH]2c3ccc4sc(nc4c3)C5CCN(C)CC5)cnc1N"                                                                                                                                                      
A1BV0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)C"                                                                                                                                                 
A1BV0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)nc(s4)C5CCN(CC5)C)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 
A1BV0 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(6-amino-5-ethylpyridin-3-yl)-2-{(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl}-2-oxoacetamide"                        
A1BV0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(6-azanyl-5-ethyl-pyridin-3-yl)-2-[(2~{R},5~{S})-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxidanylidene-ethanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BV0 
_pdbx_chem_comp_synonyms.name         TNG462 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "company code name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BV0 "Create component" 2025-02-03 RCSB 
A1BV0 "Modify name"      2025-02-25 RCSB 
A1BV0 "Initial release"  2025-03-12 RCSB 
# 
