data_A1AY8
# 
_chem_comp.id                                    A1AY8 
_chem_comp.name                                  "(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H34 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        538.640 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY8 
_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        9CKJ 
_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 
A1AY8 C4  C1  C 0 1 N N N N N N 29.592 57.139 10.604 4.425  3.758  -0.365 C4  A1AY8 1  
A1AY8 C5  C2  C 0 1 N N N N N N 30.060 56.823 13.425 7.199  3.598  0.329  C5  A1AY8 2  
A1AY8 C6  C3  C 0 1 N N N N N N 29.998 55.633 12.475 6.423  2.400  -0.222 C6  A1AY8 3  
A1AY8 C8  C4  C 0 1 Y N N N N N 28.203 55.064 10.806 4.284  1.406  -0.262 C8  A1AY8 4  
A1AY8 C10 C5  C 0 1 Y N N N N N 26.572 54.464 9.157  2.474  0.427  -1.488 C10 A1AY8 5  
A1AY8 C13 C6  C 0 1 N N N N N N 27.029 51.507 11.283 4.295  -2.337 0.070  C13 A1AY8 6  
A1AY8 C15 C7  C 0 1 N N N N N N 28.253 50.451 9.336  3.748  -4.695 0.435  C15 A1AY8 7  
A1AY8 C17 C8  C 0 1 N N N N N N 29.396 48.331 10.065 1.347  -5.029 1.040  C17 A1AY8 8  
A1AY8 C20 C9  C 0 1 N N N N N N 28.202 46.883 11.691 -0.377 -3.405 0.305  C20 A1AY8 9  
A1AY8 C22 C10 C 0 1 Y N N N N N 29.241 45.025 12.957 -2.211 -2.036 -0.347 C22 A1AY8 10 
A1AY8 C24 C11 C 0 1 Y N N N N N 28.991 42.680 12.357 -4.241 -0.748 -0.317 C24 A1AY8 11 
A1AY8 C26 C12 C 0 1 Y N N N N N 27.868 40.566 11.574 -6.320 0.621  -0.273 C26 A1AY8 12 
A1AY8 C28 C13 C 0 1 Y N N N N N 29.274 41.754 10.034 -4.341 1.474  0.811  C28 A1AY8 13 
A1AY8 C1  C14 C 0 1 N N N N N N 30.532 59.229 13.638 7.380  6.012  0.249  C1  A1AY8 14 
A1AY8 N2  N1  N 0 1 N N N N N N 30.501 58.061 12.713 6.615  4.840  -0.197 N2  A1AY8 15 
A1AY8 C3  C15 C 0 1 N N N N N N 29.628 58.331 11.531 5.201  4.957  0.185  C3  A1AY8 16 
A1AY8 N7  N2  N 0 1 N N N N N N 29.135 55.954 11.334 5.009  2.517  0.161  N7  A1AY8 17 
A1AY8 C9  C16 C 0 1 Y N N N N N 27.426 55.407 9.691  3.167  1.553  -1.082 C9  A1AY8 18 
A1AY8 N11 N3  N 0 1 Y N N N N N 26.436 53.217 9.643  2.854  -0.775 -1.111 N11 A1AY8 19 
A1AY8 C12 C17 C 0 1 Y N N N N N 27.178 52.894 10.715 3.909  -0.962 -0.326 C12 A1AY8 20 
A1AY8 N14 N4  N 0 1 N N N N N N 27.456 50.427 10.573 3.379  -3.326 0.053  N14 A1AY8 21 
A1AY8 C16 C18 C 0 1 N N N N N N 29.594 49.758 9.537  2.790  -5.178 1.529  C16 A1AY8 22 
A1AY8 C18 C19 C 0 1 N N N N N N 27.166 49.063 11.023 1.991  -3.053 -0.347 C18 A1AY8 23 
A1AY8 C19 C20 C 0 1 N N S N N N 28.471 48.304 11.288 1.053  -3.554 0.755  C19 A1AY8 24 
A1AY8 N21 N5  N 0 1 N N N N N N 29.123 46.361 12.537 -0.863 -2.186 -0.003 N21 A1AY8 25 
A1AY8 C23 C21 C 0 1 Y N N N N N 29.033 44.030 12.006 -2.901 -0.895 0.033  C23 A1AY8 26 
A1AY8 C25 C22 C 0 1 Y N N N N N 28.727 41.641 11.314 -4.984 0.474  0.081  C25 A1AY8 27 
A1AY8 C27 C23 C 0 1 Y N N N N N 27.567 39.652 10.570 -7.012 1.773  0.099  C27 A1AY8 28 
A1AY8 C29 C24 C 0 1 Y N N N N N 28.972 40.836 9.038  -5.031 2.612  1.183  C29 A1AY8 29 
A1AY8 C30 C25 C 0 1 Y N N N N N 28.111 39.780 9.304  -6.353 2.765  0.831  C30 A1AY8 30 
A1AY8 C31 C26 C 0 1 N N N N N N 27.572 38.697 8.416  -7.365 3.858  1.074  C31 A1AY8 31 
A1AY8 N32 N6  N 0 1 N N N N N N 26.687 37.988 9.330  -8.608 3.416  0.433  N32 A1AY8 32 
A1AY8 C33 C27 C 0 1 N N N N N N 26.642 38.510 10.572 -8.403 2.212  -0.127 C33 A1AY8 33 
A1AY8 O34 O1  O 0 1 N N N N N N 25.876 38.168 11.469 -9.242 1.575  -0.733 O34 A1AY8 34 
A1AY8 C35 C28 C 0 1 Y N N N N N 29.177 42.347 13.701 -4.881 -1.748 -1.046 C35 A1AY8 35 
A1AY8 C36 C29 C 0 1 Y N N N N N 29.396 43.334 14.657 -4.189 -2.884 -1.415 C36 A1AY8 36 
A1AY8 C37 C30 C 0 1 Y N N N N N 29.430 44.672 14.291 -2.857 -3.029 -1.074 C37 A1AY8 37 
A1AY8 O38 O2  O 0 1 N N N N N N 27.198 46.288 11.316 -1.091 -4.381 0.219  O38 A1AY8 38 
A1AY8 O39 O3  O 0 1 N N N N N N 26.528 51.403 12.387 5.437  -2.574 0.410  O39 A1AY8 39 
A1AY8 C40 C31 C 0 1 Y N N N N N 28.062 53.776 11.326 4.661  0.119  0.119  C40 A1AY8 40 
A1AY8 H1  H1  H 0 1 N N N N N N 30.601 56.956 10.206 3.381  3.828  -0.058 H1  A1AY8 41 
A1AY8 H2  H2  H 0 1 N N N N N N 28.902 57.344 9.773  4.484  3.756  -1.454 H2  A1AY8 42 
A1AY8 H3  H3  H 0 1 N N N N N N 29.061 56.992 13.854 7.139  3.601  1.417  H3  A1AY8 43 
A1AY8 H4  H4  H 0 1 N N N N N N 30.773 56.600 14.233 8.242  3.528  0.022  H4  A1AY8 44 
A1AY8 H5  H5  H 0 1 N N N N N N 29.590 54.761 13.008 6.505  2.382  -1.309 H5  A1AY8 45 
A1AY8 H6  H6  H 0 1 N N N N N N 31.011 55.401 12.113 6.836  1.479  0.189  H6  A1AY8 46 
A1AY8 H7  H7  H 0 1 N N N N N N 25.978 54.743 8.299  1.610  0.536  -2.128 H7  A1AY8 47 
A1AY8 H8  H8  H 0 1 N N N N N N 28.429 51.496 9.042  3.671  -5.350 -0.433 H8  A1AY8 48 
A1AY8 H9  H9  H 0 1 N N N N N N 27.697 49.934 8.540  4.770  -4.706 0.814  H9  A1AY8 49 
A1AY8 H10 H10 H 0 1 N N N N N N 28.953 47.714 9.269  1.212  -5.609 0.127  H10 A1AY8 50 
A1AY8 H11 H11 H 0 1 N N N N N N 30.375 47.916 10.349 0.665  -5.394 1.807  H11 A1AY8 51 
A1AY8 H12 H12 H 0 1 N N N N N N 27.438 40.446 12.557 -6.819 -0.152 -0.838 H12 A1AY8 52 
A1AY8 H13 H13 H 0 1 N N N N N N 29.945 42.572 9.815  -3.303 1.358  1.085  H13 A1AY8 53 
A1AY8 H14 H14 H 0 1 N N N N N N 31.181 59.001 14.496 8.407  5.932  -0.105 H14 A1AY8 54 
A1AY8 H15 H15 H 0 1 N N N N N N 30.924 60.108 13.105 6.926  6.917  -0.154 H15 A1AY8 55 
A1AY8 H16 H16 H 0 1 N N N N N N 29.513 59.441 13.995 7.373  6.057  1.338  H16 A1AY8 56 
A1AY8 H18 H18 H 0 1 N N N N N N 30.021 59.201 10.984 4.787  5.878  -0.226 H18 A1AY8 57 
A1AY8 H19 H19 H 0 1 N N N N N N 28.607 58.547 11.879 5.119  4.975  1.272  H19 A1AY8 58 
A1AY8 H20 H20 H 0 1 N N N N N N 27.495 56.394 9.257  2.845  2.534  -1.398 H20 A1AY8 59 
A1AY8 H21 H21 H 0 1 N N N N N N 30.126 49.716 8.575  2.992  -6.225 1.753  H21 A1AY8 60 
A1AY8 H22 H22 H 0 1 N N N N N N 30.191 50.331 10.262 2.933  -4.579 2.428  H22 A1AY8 61 
A1AY8 H23 H23 H 0 1 N N N N N N 26.575 49.104 11.950 1.854  -1.981 -0.484 H23 A1AY8 62 
A1AY8 H24 H24 H 0 1 N N N N N N 26.592 48.538 10.245 1.771  -3.574 -1.279 H24 A1AY8 63 
A1AY8 H25 H25 H 0 1 N N N N N N 28.992 48.806 12.117 1.212  -2.970 1.662  H25 A1AY8 64 
A1AY8 H26 H26 H 0 1 N N N N N N 29.797 47.001 12.905 -0.278 -1.412 0.014  H26 A1AY8 65 
A1AY8 H27 H27 H 0 1 N N N N N N 28.901 44.310 10.971 -2.401 -0.122 0.598  H27 A1AY8 66 
A1AY8 H28 H28 H 0 1 N N N N N N 29.407 40.943 8.055  -4.531 3.385  1.748  H28 A1AY8 67 
A1AY8 H29 H29 H 0 1 N N N N N N 27.018 39.115 7.563  -7.522 3.991  2.144  H29 A1AY8 68 
A1AY8 H30 H30 H 0 1 N N N N N N 29.150 41.310 14.002 -5.920 -1.637 -1.318 H30 A1AY8 69 
A1AY8 H31 H31 H 0 1 N N N N N N 29.540 43.057 15.691 -4.687 -3.658 -1.980 H31 A1AY8 70 
A1AY8 H32 H32 H 0 1 N N N N N N 29.602 45.435 15.036 -2.318 -3.915 -1.372 H32 A1AY8 71 
A1AY8 H33 H33 H 0 1 N N N N N N 28.632 53.469 12.191 5.524  -0.036 0.750  H33 A1AY8 72 
A1AY8 H17 H17 H 0 1 N N N N N N 28.376 38.043 8.046  -7.023 4.791  0.625  H17 A1AY8 73 
A1AY8 H34 H34 H 0 1 N N N N N N 26.158 37.183 9.060  -9.443 3.910  0.419  H34 A1AY8 74 
# 
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 
A1AY8 C31 C30 SING N N 1  
A1AY8 C31 N32 SING N N 2  
A1AY8 C29 C30 DOUB Y N 3  
A1AY8 C29 C28 SING Y N 4  
A1AY8 C10 N11 DOUB Y N 5  
A1AY8 C10 C9  SING Y N 6  
A1AY8 C30 C27 SING Y N 7  
A1AY8 N32 C33 SING N N 8  
A1AY8 C15 C16 SING N N 9  
A1AY8 C15 N14 SING N N 10 
A1AY8 C16 C17 SING N N 11 
A1AY8 N11 C12 SING Y N 12 
A1AY8 C9  C8  DOUB Y N 13 
A1AY8 C28 C25 DOUB Y N 14 
A1AY8 C17 C19 SING N N 15 
A1AY8 C27 C33 SING N N 16 
A1AY8 C27 C26 DOUB Y N 17 
A1AY8 C33 O34 DOUB N N 18 
A1AY8 N14 C18 SING N N 19 
A1AY8 N14 C13 SING N N 20 
A1AY8 C4  N7  SING N N 21 
A1AY8 C4  C3  SING N N 22 
A1AY8 C12 C13 SING N N 23 
A1AY8 C12 C40 DOUB Y N 24 
A1AY8 C8  C40 SING Y N 25 
A1AY8 C8  N7  SING N N 26 
A1AY8 C18 C19 SING N N 27 
A1AY8 C13 O39 DOUB N N 28 
A1AY8 C19 C20 SING N N 29 
A1AY8 C25 C26 SING Y N 30 
A1AY8 C25 C24 SING N N 31 
A1AY8 O38 C20 DOUB N N 32 
A1AY8 N7  C6  SING N N 33 
A1AY8 C3  N2  SING N N 34 
A1AY8 C20 N21 SING N N 35 
A1AY8 C23 C24 DOUB Y N 36 
A1AY8 C23 C22 SING Y N 37 
A1AY8 C24 C35 SING Y N 38 
A1AY8 C6  C5  SING N N 39 
A1AY8 N21 C22 SING N N 40 
A1AY8 N2  C5  SING N N 41 
A1AY8 N2  C1  SING N N 42 
A1AY8 C22 C37 DOUB Y N 43 
A1AY8 C35 C36 DOUB Y N 44 
A1AY8 C37 C36 SING Y N 45 
A1AY8 C4  H1  SING N N 46 
A1AY8 C4  H2  SING N N 47 
A1AY8 C5  H3  SING N N 48 
A1AY8 C5  H4  SING N N 49 
A1AY8 C6  H5  SING N N 50 
A1AY8 C6  H6  SING N N 51 
A1AY8 C10 H7  SING N N 52 
A1AY8 C15 H8  SING N N 53 
A1AY8 C15 H9  SING N N 54 
A1AY8 C17 H10 SING N N 55 
A1AY8 C17 H11 SING N N 56 
A1AY8 C26 H12 SING N N 57 
A1AY8 C28 H13 SING N N 58 
A1AY8 C1  H14 SING N N 59 
A1AY8 C1  H15 SING N N 60 
A1AY8 C1  H16 SING N N 61 
A1AY8 C3  H18 SING N N 62 
A1AY8 C3  H19 SING N N 63 
A1AY8 C9  H20 SING N N 64 
A1AY8 C16 H21 SING N N 65 
A1AY8 C16 H22 SING N N 66 
A1AY8 C18 H23 SING N N 67 
A1AY8 C18 H24 SING N N 68 
A1AY8 C19 H25 SING N N 69 
A1AY8 N21 H26 SING N N 70 
A1AY8 C23 H27 SING N N 71 
A1AY8 C29 H28 SING N N 72 
A1AY8 C31 H29 SING N N 73 
A1AY8 C35 H30 SING N N 74 
A1AY8 C36 H31 SING N N 75 
A1AY8 C37 H32 SING N N 76 
A1AY8 C40 H33 SING N N 77 
A1AY8 C31 H17 SING N N 78 
A1AY8 N32 H34 SING N N 79 
# 
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 
A1AY8 SMILES           ACDLabs              12.01 "CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc2CNC(=O)c2c1"                                                                                                                                                         
A1AY8 InChI            InChI                1.06  "InChI=1S/C31H34N6O3/c1-35-12-14-36(15-13-35)26-9-10-32-28(18-26)31(40)37-11-3-5-24(20-37)29(38)34-25-6-2-4-21(16-25)22-7-8-23-19-33-30(39)27(23)17-22/h2,4,6-10,16-18,24H,3,5,11-15,19-20H2,1H3,(H,33,39)(H,34,38)/t24-/m0/s1" 
A1AY8 InChIKey         InChI                1.06  OYWGFOXQBJYTIR-DEOSSOPVSA-N                                                                                                                                                                                                     
A1AY8 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc6CNC(=O)c6c5"                                                                                                                                                    
A1AY8 SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc6CNC(=O)c6c5"                                                                                                                                                      
A1AY8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc6c(c5)C(=O)NC6"                                                                                                                                                  
A1AY8 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4cccc(c4)c5ccc6c(c5)C(=O)NC6"                                                                                                                                                       
# 
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 
A1AY8 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide"         
A1AY8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1-[4-(4-methylpiperazin-1-yl)pyridin-2-yl]carbonyl-~{N}-[3-(3-oxidanylidene-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AY8 "Create component" 2024-07-11 RCSB 
A1AY8 "Initial release"  2024-10-30 RCSB 
# 
