data_A1A1B
# 
_chem_comp.id                                    A1A1B 
_chem_comp.name                                  "4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-07 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        472.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1B 
_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        9CZX 
_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 
A1A1B C9  C1  C 0 1 Y N N N N N 44.162 -14.798 59.785 -2.877 -3.885 0.347  C9  A1A1B 1  
A1A1B C13 C2  C 0 1 Y N N N N N 43.309 -14.772 58.672 -4.010 -3.088 0.303  C13 A1A1B 2  
A1A1B C10 C3  C 0 1 Y N N N N N 44.513 -16.005 60.382 -1.635 -3.277 0.262  C10 A1A1B 3  
A1A1B C5  C4  C 0 1 Y N N N N N 45.532 -21.184 62.427 3.353  -1.046 -0.184 C5  A1A1B 4  
A1A1B C4  C5  C 0 1 Y N N N N N 44.907 -20.309 61.563 1.968  -0.928 -0.097 C4  A1A1B 5  
A1A1B C3  C6  C 0 1 Y N N N N N 44.025 -20.767 60.596 1.413  0.357  -0.077 C3  A1A1B 6  
A1A1B C12 C7  C 0 1 Y N N N N N 42.838 -15.981 58.198 -3.865 -1.708 0.175  C12 A1A1B 7  
A1A1B C2  C8  C 0 1 Y N N N N N 43.772 -22.112 60.492 2.237  1.455  -0.142 C2  A1A1B 8  
A1A1B C11 C9  C 0 1 Y N N N N N 43.969 -17.172 59.841 -1.561 -1.894 0.136  C11 A1A1B 9  
A1A1B C1  C10 C 0 1 Y N N N N N 45.231 -22.532 62.275 4.120  0.115  -0.246 C1  A1A1B 10 
A1A1B C14 C11 C 0 1 Y N N N N N 42.018 -16.115 57.014 -5.067 -0.847 0.127  C14 A1A1B 11 
A1A1B C15 C12 C 0 1 Y N N N N N 40.803 -16.919 55.387 -6.393 0.871  0.002  C15 A1A1B 12 
A1A1B C8  C13 C 0 1 N N N N N N 44.994 -18.839 61.451 0.870  -1.910 -0.017 C8  A1A1B 13 
A1A1B C7  C14 C 0 1 N N N N N N 43.498 -19.619 59.812 -0.079 0.172  0.019  C7  A1A1B 14 
A1A1B C25 C15 C 0 1 N N N N N N 40.122 -18.075 54.782 -6.520 2.373  -0.135 C25 A1A1B 15 
A1A1B C24 C16 C 0 1 N N N N N N 40.830 -19.250 55.533 -5.130 2.829  -0.636 C24 A1A1B 16 
A1A1B C19 C17 C 0 1 N N N N N N 47.508 -24.531 64.412 7.354  -1.183 -1.221 C19 A1A1B 17 
A1A1B C18 C18 C 0 1 N N N N N N 46.680 -25.643 63.793 7.273  -1.525 0.284  C18 A1A1B 18 
A1A1B C20 C19 C 0 1 N N N N N N 46.747 -23.213 64.198 5.911  -0.725 -1.551 C20 A1A1B 19 
A1A1B C23 C20 C 0 1 N N S N N N 41.249 -18.647 56.905 -4.220 1.695  -0.105 C23 A1A1B 20 
A1A1B C17 C21 C 0 1 N N R N N N 45.533 -24.940 63.031 6.055  -0.743 0.809  C17 A1A1B 21 
A1A1B C26 C22 C 0 1 N N N N N N 40.139 -18.806 57.922 -3.092 1.413  -1.100 C26 A1A1B 22 
A1A1B C21 C23 C 0 1 N N N N N N 44.230 -25.234 63.721 6.491  0.219  1.916  C21 A1A1B 23 
A1A1B C22 C24 C 0 1 N N N N N N 44.043 -22.080 57.358 1.156  4.823  1.320  C22 A1A1B 24 
A1A1B C16 C25 C 0 1 N N N N N N 43.560 -23.184 58.255 1.869  3.470  1.255  C16 A1A1B 25 
A1A1B C6  C26 C 0 1 N N R N N N 42.831 -22.687 59.471 1.640  2.838  -0.119 C6  A1A1B 26 
A1A1B N5  N1  N 0 1 Y N N N N N 43.172 -17.161 58.750 -2.659 -1.158 0.097  N5  A1A1B 27 
A1A1B N1  N2  N 0 1 Y N N N N N 44.366 -23.002 61.327 3.548  1.309  -0.223 N1  A1A1B 28 
A1A1B N4  N3  N 0 1 Y N N N N N 41.760 -15.131 56.163 -6.318 -1.244 0.193  N4  A1A1B 29 
A1A1B N7  N4  N 0 1 Y N N N N N 40.981 -15.653 55.131 -7.098 -0.226 0.120  N7  A1A1B 30 
A1A1B N6  N5  N 0 1 Y N N N N N 41.433 -17.242 56.549 -5.089 0.518  0.010  N6  A1A1B 31 
A1A1B N3  N6  N 0 1 N N N N N N 44.218 -18.459 60.342 -0.315 -1.276 0.051  N3  A1A1B 32 
A1A1B N2  N7  N 0 1 N N N N N N 45.803 -23.493 63.108 5.504  0.020  -0.332 N2  A1A1B 33 
A1A1B N8  N8  N 0 1 N N N N N N 42.131 -23.887 59.984 2.282  3.665  -1.151 N8  A1A1B 34 
A1A1B O1  O1  O 0 1 N N N N N N 45.623 -18.135 62.226 1.015  -3.116 -0.013 O1  A1A1B 35 
A1A1B H5  H1  H 0 1 N N N N N N 44.550 -13.872 60.183 -2.961 -4.957 0.450  H5  A1A1B 36 
A1A1B H7  H2  H 0 1 N N N N N N 43.030 -13.840 58.202 -4.992 -3.532 0.366  H7  A1A1B 37 
A1A1B H6  H3  H 0 1 N N N N N N 45.180 -16.038 61.231 -0.734 -3.872 0.294  H6  A1A1B 38 
A1A1B H1  H4  H 0 1 N N N N N N 46.221 -20.839 63.184 3.824  -2.018 -0.198 H1  A1A1B 39 
A1A1B H4  H5  H 0 1 N N N N N N 43.706 -19.751 58.740 -0.455 0.632  0.933  H4  A1A1B 40 
A1A1B H3  H6  H 0 1 N N N N N N 42.414 -19.508 59.964 -0.568 0.612  -0.850 H3  A1A1B 41 
A1A1B H29 H7  H 0 1 N N N N N N 39.040 -18.059 54.982 -7.290 2.625  -0.864 H29 A1A1B 42 
A1A1B H28 H8  H 0 1 N N N N N N 40.294 -18.125 53.697 -6.745 2.826  0.831  H28 A1A1B 43 
A1A1B H27 H9  H 0 1 N N N N N N 40.137 -20.093 55.675 -5.106 2.882  -1.724 H27 A1A1B 44 
A1A1B H26 H10 H 0 1 N N N N N N 41.713 -19.592 54.973 -4.851 3.785  -0.194 H26 A1A1B 45 
A1A1B H16 H11 H 0 1 N N N N N N 47.642 -24.717 65.488 8.064  -0.375 -1.395 H16 A1A1B 46 
A1A1B H15 H12 H 0 1 N N N N N N 48.492 -24.480 63.924 7.622  -2.065 -1.803 H15 A1A1B 47 
A1A1B H14 H13 H 0 1 N N N N N N 47.293 -26.237 63.099 7.122  -2.596 0.421  H14 A1A1B 48 
A1A1B H13 H14 H 0 1 N N N N N N 46.273 -26.299 64.576 8.179  -1.201 0.795  H13 A1A1B 49 
A1A1B H18 H15 H 0 1 N N N N N N 46.208 -22.925 65.112 5.905  -0.070 -2.422 H18 A1A1B 50 
A1A1B H17 H16 H 0 1 N N N N N N 47.440 -22.408 63.912 5.261  -1.586 -1.711 H17 A1A1B 51 
A1A1B H25 H17 H 0 1 N N N N N N 42.183 -19.107 57.261 -3.806 1.967  0.866  H25 A1A1B 52 
A1A1B H12 H18 H 0 1 N N N N N N 45.506 -25.284 61.986 5.306  -1.435 1.193  H12 A1A1B 53 
A1A1B H30 H19 H 0 1 N N N N N N 40.456 -18.374 58.882 -2.480 2.308  -1.218 H30 A1A1B 54 
A1A1B H31 H20 H 0 1 N N N N N N 39.238 -18.285 57.566 -2.474 0.597  -0.727 H31 A1A1B 55 
A1A1B H32 H21 H 0 1 N N N N N N 39.916 -19.875 58.057 -3.518 1.135  -2.064 H32 A1A1B 56 
A1A1B H19 H22 H 0 1 N N N N N N 43.409 -24.736 63.183 7.244  0.904  1.527  H19 A1A1B 57 
A1A1B H20 H23 H 0 1 N N N N N N 44.057 -26.320 63.730 5.628  0.787  2.265  H20 A1A1B 58 
A1A1B H21 H24 H 0 1 N N N N N N 44.270 -24.861 64.755 6.911  -0.349 2.746  H21 A1A1B 59 
A1A1B H24 H25 H 0 1 N N N N N N 44.565 -22.513 56.492 1.555  5.480  0.547  H24 A1A1B 60 
A1A1B H22 H26 H 0 1 N N N N N N 43.184 -21.488 57.010 0.088  4.679  1.159  H22 A1A1B 61 
A1A1B H23 H27 H 0 1 N N N N N N 44.734 -21.430 57.916 1.319  5.273  2.299  H23 A1A1B 62 
A1A1B H11 H28 H 0 1 N N N N N N 42.880 -23.829 57.679 2.937  3.614  1.416  H11 A1A1B 63 
A1A1B H10 H29 H 0 1 N N N N N N 44.430 -23.771 58.585 1.470  2.812  2.028  H10 A1A1B 64 
A1A1B H2  H30 H 0 1 N N N N N N 42.097 -21.923 59.175 0.570  2.776  -0.317 H2  A1A1B 65 
A1A1B H69 H31 H 0 1 N N N N N N 41.516 -24.241 59.280 3.275  3.738  -0.989 H69 A1A1B 66 
A1A1B H9  H32 H 0 1 N N N N N N 42.803 -24.588 60.222 2.091  3.304  -2.073 H9  A1A1B 67 
# 
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 
A1A1B C9  C13 DOUB Y N 1  
A1A1B C9  C10 SING Y N 2  
A1A1B C13 C12 SING Y N 3  
A1A1B C10 C11 DOUB Y N 4  
A1A1B C5  C4  DOUB Y N 5  
A1A1B C5  C1  SING Y N 6  
A1A1B C4  C3  SING Y N 7  
A1A1B C4  C8  SING N N 8  
A1A1B C3  C2  DOUB Y N 9  
A1A1B C3  C7  SING N N 10 
A1A1B C12 C14 SING N N 11 
A1A1B C12 N5  DOUB Y N 12 
A1A1B C2  C6  SING N N 13 
A1A1B C2  N1  SING Y N 14 
A1A1B C11 N5  SING Y N 15 
A1A1B C11 N3  SING N N 16 
A1A1B C1  N1  DOUB Y N 17 
A1A1B C1  N2  SING N N 18 
A1A1B C14 N4  DOUB Y N 19 
A1A1B C14 N6  SING Y N 20 
A1A1B C15 C25 SING N N 21 
A1A1B C15 N7  DOUB Y N 22 
A1A1B C15 N6  SING Y N 23 
A1A1B C8  N3  SING N N 24 
A1A1B C8  O1  DOUB N N 25 
A1A1B C7  N3  SING N N 26 
A1A1B C25 C24 SING N N 27 
A1A1B C24 C23 SING N N 28 
A1A1B C19 C18 SING N N 29 
A1A1B C19 C20 SING N N 30 
A1A1B C18 C17 SING N N 31 
A1A1B C20 N2  SING N N 32 
A1A1B C23 C26 SING N N 33 
A1A1B C23 N6  SING N N 34 
A1A1B C17 C21 SING N N 35 
A1A1B C17 N2  SING N N 36 
A1A1B C22 C16 SING N N 37 
A1A1B C16 C6  SING N N 38 
A1A1B C6  N8  SING N N 39 
A1A1B N4  N7  SING Y N 40 
A1A1B C9  H5  SING N N 41 
A1A1B C13 H7  SING N N 42 
A1A1B C10 H6  SING N N 43 
A1A1B C5  H1  SING N N 44 
A1A1B C7  H4  SING N N 45 
A1A1B C7  H3  SING N N 46 
A1A1B C25 H29 SING N N 47 
A1A1B C25 H28 SING N N 48 
A1A1B C24 H27 SING N N 49 
A1A1B C24 H26 SING N N 50 
A1A1B C19 H16 SING N N 51 
A1A1B C19 H15 SING N N 52 
A1A1B C18 H14 SING N N 53 
A1A1B C18 H13 SING N N 54 
A1A1B C20 H18 SING N N 55 
A1A1B C20 H17 SING N N 56 
A1A1B C23 H25 SING N N 57 
A1A1B C17 H12 SING N N 58 
A1A1B C26 H30 SING N N 59 
A1A1B C26 H31 SING N N 60 
A1A1B C26 H32 SING N N 61 
A1A1B C21 H19 SING N N 62 
A1A1B C21 H20 SING N N 63 
A1A1B C21 H21 SING N N 64 
A1A1B C22 H24 SING N N 65 
A1A1B C22 H22 SING N N 66 
A1A1B C22 H23 SING N N 67 
A1A1B C16 H11 SING N N 68 
A1A1B C16 H10 SING N N 69 
A1A1B C6  H2  SING N N 70 
A1A1B N8  H69 SING N N 71 
A1A1B N8  H9  SING N N 72 
# 
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 
A1A1B SMILES           ACDLabs              12.01 "CC1CCc2nnc(n21)c1cccc(n1)N1Cc2c(cc(nc2C(N)CC)N2CCCC2C)C1=O"                                                                                                                                             
A1A1B InChI            InChI                1.06  "InChI=1S/C26H32N8O/c1-4-19(27)24-18-14-33(26(35)17(18)13-23(29-24)32-12-6-7-15(32)2)21-9-5-8-20(28-21)25-31-30-22-11-10-16(3)34(22)25/h5,8-9,13,15-16,19H,4,6-7,10-12,14,27H2,1-3H3/t15-,16+,19-/m1/s1" 
A1A1B InChIKey         InChI                1.06  FOLSZCLZVLICGG-JTDSTZFVSA-N                                                                                                                                                                              
A1A1B SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CCC[C@H]6C"                                                                                                                              
A1A1B SMILES           CACTVS               3.385 "CC[CH](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[CH](C)n45)N6CCC[CH]6C"                                                                                                                                  
A1A1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](c1c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5[C@H](CC6)C)N"                                                                                                                             
A1A1B SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(c1c2c(cc(n1)N3CCCC3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5C(CC6)C)N"                                                                                                                                         
# 
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 
A1A1B "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one"  
A1A1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(1~{R})-1-azanylpropyl]-2-[6-[(5~{S})-5-methyl-6,7-dihydro-5~{H}-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl]-6-[(2~{R})-2-methylpyrrolidin-1-yl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1B "Create component" 2024-08-07 RCSB 
A1A1B "Initial release"  2024-12-18 RCSB 
# 
