data_A1A1C
# 
_chem_comp.id                                    A1A1C 
_chem_comp.name                                  "6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-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                               "C21 H26 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                        406.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1C 
_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        9CZW 
_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 
A1A1C C5  C1  C 0 1 Y N N N N N -10.107 -52.818 -41.250 2.786  3.322  0.572  C5  A1A1C 1  
A1A1C C4  C2  C 0 1 Y N N N N N -10.879 -52.001 -42.058 3.845  2.438  0.446  C4  A1A1C 2  
A1A1C C1  C3  C 0 1 Y N N N N N -10.650 -53.360 -40.092 1.496  2.819  0.552  C1  A1A1C 3  
A1A1C C13 C4  C 0 1 Y N N N N N -13.284 -55.166 -35.434 -2.634 -1.631 0.464  C13 A1A1C 4  
A1A1C C7  C5  C 0 1 Y N N N N N -14.653 -49.671 -43.310 5.879  -1.679 -0.141 C7  A1A1C 5  
A1A1C C10 C6  C 0 1 Y N N N N N -13.208 -54.387 -36.585 -1.788 -0.525 0.412  C10 A1A1C 6  
A1A1C C11 C7  C 0 1 Y N N N N N -14.242 -53.534 -36.932 -2.365 0.743  0.275  C11 A1A1C 7  
A1A1C C3  C8  C 0 1 Y N N N N N -12.195 -51.759 -41.686 3.581  1.077  0.303  C3  A1A1C 8  
A1A1C C15 C9  C 0 1 Y N N N N N -15.281 -53.408 -35.996 -3.732 0.863  0.194  C15 A1A1C 9  
A1A1C C2  C10 C 0 1 Y N N N N N -11.997 -53.076 -39.812 1.301  1.450  0.400  C2  A1A1C 10 
A1A1C C14 C11 C 0 1 Y N N N N N -14.367 -54.991 -34.570 -4.008 -1.426 0.376  C14 A1A1C 11 
A1A1C C6  C12 C 0 1 Y N N N N N -13.038 -50.902 -42.536 4.704  0.123  0.167  C6  A1A1C 12 
A1A1C C9  C13 C 0 1 N N N N N N -12.205 -54.397 -37.669 -0.323 -0.364 0.473  C9  A1A1C 13 
A1A1C C12 C14 C 0 1 N N N N N N -13.920 -52.840 -38.226 -1.224 1.727  0.248  C12 A1A1C 14 
A1A1C C21 C15 C 0 1 N N N N N N -14.396 -48.314 -40.132 1.740  -2.733 -2.070 C21 A1A1C 15 
A1A1C C16 C16 C 0 1 N N N N N N -13.478 -56.667 -33.001 -4.336 -3.860 0.665  C16 A1A1C 16 
A1A1C C17 C17 C 0 1 N N N N N N -15.622 -55.474 -32.526 -6.306 -2.324 0.218  C17 A1A1C 17 
A1A1C C19 C18 C 0 1 N N N N N N -18.679 -51.682 -35.631 -5.090 3.879  -1.566 C19 A1A1C 18 
A1A1C C18 C19 C 0 1 N N N N N N -16.371 -52.392 -36.221 -4.354 2.228  0.045  C18 A1A1C 19 
A1A1C C20 C20 C 0 1 N N N N N N -14.599 -49.778 -39.824 2.983  -1.877 -1.816 C20 A1A1C 20 
A1A1C C8  C21 C 0 1 N N N N N N -15.152 -50.554 -41.015 3.381  -1.981 -0.343 C8  A1A1C 21 
A1A1C N4  N1  N 0 1 Y N N N N N -13.718 -49.702 -44.217 6.673  -0.672 0.110  N4  A1A1C 22 
A1A1C N1  N2  N 0 1 Y N N N N N -12.753 -52.298 -40.593 2.331  0.629  0.287  N1  A1A1C 23 
A1A1C N6  N3  N 0 1 Y N N N N N -15.342 -54.110 -34.845 -4.506 -0.206 0.246  N6  A1A1C 24 
A1A1C N5  N4  N 0 1 Y N N N N N -12.680 -50.490 -43.732 5.983  0.398  0.293  N5  A1A1C 25 
A1A1C N3  N5  N 0 1 Y N N N N N -14.319 -50.419 -42.222 4.608  -1.213 -0.113 N3  A1A1C 26 
A1A1C N2  N6  N 0 1 N N N N N N -12.673 -53.503 -38.635 0.006  0.937  0.379  N2  A1A1C 27 
A1A1C N7  N7  N 0 1 N N N N N N -14.479 -55.687 -33.403 -4.868 -2.517 0.419  N7  A1A1C 28 
A1A1C N8  N8  N 0 1 N N N N N N -17.527 -52.554 -35.295 -4.486 2.553  -1.381 N8  A1A1C 29 
A1A1C O1  O1  O 0 1 N N N N N N -11.186 -55.057 -37.755 0.472  -1.275 0.592  O1  A1A1C 30 
A1A1C H3  H1  H 0 1 N N N N N N -9.084  -53.034 -41.520 2.963  4.381  0.689  H3  A1A1C 31 
A1A1C H2  H2  H 0 1 N N N N N N -10.468 -51.563 -42.955 4.863  2.799  0.458  H2  A1A1C 32 
A1A1C H1  H3  H 0 1 N N N N N N -10.059 -53.977 -39.432 0.650  3.483  0.652  H1  A1A1C 33 
A1A1C H9  H4  H 0 1 N N N N N N -12.518 -55.894 -35.213 -2.231 -2.628 0.565  H9  A1A1C 34 
A1A1C H4  H5  H 0 1 N N N N N N -15.577 -49.121 -43.409 6.181  -2.697 -0.338 H4  A1A1C 35 
A1A1C H7  H6  H 0 1 N N N N N N -13.766 -51.762 -38.072 -1.221 2.272  -0.696 H7  A1A1C 36 
A1A1C H8  H7  H 0 1 N N N N N N -14.716 -52.994 -38.970 -1.312 2.424  1.082  H8  A1A1C 37 
A1A1C H26 H8  H 0 1 N N N N N N -13.997 -47.804 -39.243 1.516  -2.741 -3.136 H26 A1A1C 38 
A1A1C H24 H9  H 0 1 N N N N N N -13.684 -48.210 -40.964 1.924  -3.751 -1.729 H24 A1A1C 39 
A1A1C H25 H10 H 0 1 N N N N N N -15.358 -47.862 -40.414 0.894  -2.315 -1.524 H25 A1A1C 40 
A1A1C H11 H11 H 0 1 N N N N N N -13.763 -57.107 -32.034 -4.328 -4.056 1.738  H11 A1A1C 41 
A1A1C H12 H12 H 0 1 N N N N N N -13.416 -57.460 -33.761 -4.965 -4.597 0.166  H12 A1A1C 42 
A1A1C H10 H13 H 0 1 N N N N N N -12.500 -56.173 -32.905 -3.320 -3.925 0.276  H10 A1A1C 43 
A1A1C H15 H14 H 0 1 N N N N N N -15.532 -56.122 -31.642 -6.511 -1.267 0.049  H15 A1A1C 44 
A1A1C H13 H15 H 0 1 N N N N N N -15.648 -54.421 -32.207 -6.632 -2.900 -0.649 H13 A1A1C 45 
A1A1C H14 H16 H 0 1 N N N N N N -16.549 -55.717 -33.066 -6.845 -2.663 1.102  H14 A1A1C 46 
A1A1C H20 H17 H 0 1 N N N N N N -19.492 -51.853 -34.910 -4.462 4.633  -1.092 H20 A1A1C 47 
A1A1C H19 H18 H 0 1 N N N N N N -18.366 -50.628 -35.587 -5.176 4.094  -2.631 H19 A1A1C 48 
A1A1C H21 H19 H 0 1 N N N N N N -19.033 -51.917 -36.645 -6.081 3.893  -1.111 H21 A1A1C 49 
A1A1C H17 H20 H 0 1 N N N N N N -15.947 -51.387 -36.078 -5.340 2.231  0.511  H17 A1A1C 50 
A1A1C H16 H21 H 0 1 N N N N N N -16.734 -52.493 -37.254 -3.721 2.971  0.530  H16 A1A1C 51 
A1A1C H22 H22 H 0 1 N N N N N N -15.306 -49.867 -38.986 3.802  -2.233 -2.440 H22 A1A1C 52 
A1A1C H23 H23 H 0 1 N N N N N N -13.632 -50.215 -39.536 2.764  -0.838 -2.061 H23 A1A1C 53 
A1A1C H6  H24 H 0 1 N N N N N N -16.161 -50.179 -41.241 2.580  -1.581 0.279  H6  A1A1C 54 
A1A1C H5  H25 H 0 1 N N N N N N -15.209 -51.619 -40.745 3.553  -3.026 -0.086 H5  A1A1C 55 
A1A1C H27 H26 H 0 1 N N N N N N -17.830 -53.506 -35.330 -3.594 2.493  -1.849 H27 A1A1C 56 
# 
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 
A1A1C N4  N5  SING Y N 1  
A1A1C N4  C7  DOUB Y N 2  
A1A1C N5  C6  DOUB Y N 3  
A1A1C C7  N3  SING Y N 4  
A1A1C C6  N3  SING Y N 5  
A1A1C C6  C3  SING N N 6  
A1A1C N3  C8  SING N N 7  
A1A1C C4  C3  DOUB Y N 8  
A1A1C C4  C5  SING Y N 9  
A1A1C C3  N1  SING Y N 10 
A1A1C C5  C1  DOUB Y N 11 
A1A1C C8  C20 SING N N 12 
A1A1C N1  C2  DOUB Y N 13 
A1A1C C21 C20 SING N N 14 
A1A1C C1  C2  SING Y N 15 
A1A1C C2  N2  SING N N 16 
A1A1C N2  C12 SING N N 17 
A1A1C N2  C9  SING N N 18 
A1A1C C12 C11 SING N N 19 
A1A1C O1  C9  DOUB N N 20 
A1A1C C9  C10 SING N N 21 
A1A1C C11 C10 DOUB Y N 22 
A1A1C C11 C15 SING Y N 23 
A1A1C C10 C13 SING Y N 24 
A1A1C C18 C15 SING N N 25 
A1A1C C18 N8  SING N N 26 
A1A1C C15 N6  DOUB Y N 27 
A1A1C C19 N8  SING N N 28 
A1A1C C13 C14 DOUB Y N 29 
A1A1C N6  C14 SING Y N 30 
A1A1C C14 N7  SING N N 31 
A1A1C N7  C16 SING N N 32 
A1A1C N7  C17 SING N N 33 
A1A1C C5  H3  SING N N 34 
A1A1C C4  H2  SING N N 35 
A1A1C C1  H1  SING N N 36 
A1A1C C13 H9  SING N N 37 
A1A1C C7  H4  SING N N 38 
A1A1C C12 H7  SING N N 39 
A1A1C C12 H8  SING N N 40 
A1A1C C21 H26 SING N N 41 
A1A1C C21 H24 SING N N 42 
A1A1C C21 H25 SING N N 43 
A1A1C C16 H11 SING N N 44 
A1A1C C16 H12 SING N N 45 
A1A1C C16 H10 SING N N 46 
A1A1C C17 H15 SING N N 47 
A1A1C C17 H13 SING N N 48 
A1A1C C17 H14 SING N N 49 
A1A1C C19 H20 SING N N 50 
A1A1C C19 H19 SING N N 51 
A1A1C C19 H21 SING N N 52 
A1A1C C18 H17 SING N N 53 
A1A1C C18 H16 SING N N 54 
A1A1C C20 H22 SING N N 55 
A1A1C C20 H23 SING N N 56 
A1A1C C8  H6  SING N N 57 
A1A1C C8  H5  SING N N 58 
A1A1C N8  H27 SING N N 59 
# 
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 
A1A1C SMILES           ACDLabs              12.01 "CCCn1cnnc1c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)C)C1=O"                                                                                                   
A1A1C InChI            InChI                1.06  "InChI=1S/C21H26N8O/c1-5-9-28-13-23-26-20(28)16-7-6-8-18(24-16)29-12-15-14(21(29)30)10-19(27(3)4)25-17(15)11-22-2/h6-8,10,13,22H,5,9,11-12H2,1-4H3" 
A1A1C InChIKey         InChI                1.06  XVKPIWUWUZOHIR-UHFFFAOYSA-N                                                                                                                         
A1A1C SMILES_CANONICAL CACTVS               3.385 "CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C"                                                                                                   
A1A1C SMILES           CACTVS               3.385 "CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C"                                                                                                   
A1A1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C)C)C3=O"                                                                                                   
A1A1C SMILES           "OpenEye OEToolkits" 2.0.7 "CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C)C)C3=O"                                                                                                   
# 
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 
A1A1C "SYSTEMATIC NAME" ACDLabs              12.01 "6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one" 
A1A1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(dimethylamino)-4-(methylaminomethyl)-2-[6-(4-propyl-1,2,4-triazol-3-yl)pyridin-2-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 
A1A1C "Create component" 2024-08-07 RCSB 
A1A1C "Initial release"  2024-12-18 RCSB 
# 
