data_A1AKD
# 
_chem_comp.id                                    A1AKD 
_chem_comp.name                                  "(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        259.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKD 
_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        7GZA 
_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 
A1AKD N1  N1  N 0 1 N N N N N N -0.938 14.017 -2.591 -0.426 -0.491 0.018  N1  A1AKD 1  
A1AKD N3  N2  N 0 1 Y N N N N N -0.938 15.075 1.451  2.983  1.720  -0.533 N3  A1AKD 2  
A1AKD C4  C1  C 0 1 N N N N N N -0.087 11.842 -3.308 -2.837 -0.579 -0.310 C4  A1AKD 3  
A1AKD C5  C2  C 0 1 N N N N N N -2.052 12.711 -4.402 -1.519 -2.654 -0.275 C5  A1AKD 4  
A1AKD C6  C3  C 0 1 N N N N N N -2.179 13.788 -3.333 -0.377 -1.750 -0.744 C6  A1AKD 5  
A1AKD C7  C4  C 0 1 Y N N N N N -0.970 14.506 -1.281 0.731  0.243  -0.163 C7  A1AKD 6  
A1AKD C8  C5  C 0 1 Y N N N N N 0.087  14.581 0.742  1.785  2.200  -0.786 C8  A1AKD 7  
A1AKD C10 C6  C 0 1 Y N N N N N -4.039 16.005 0.067  3.801  -1.529 0.676  C10 A1AKD 8  
A1AKD O   O1  O 0 1 N N N N N N 0.567  10.965 -2.788 -3.925 -0.045 -0.285 O   A1AKD 9  
A1AKD N   N3  N 0 1 N N N N N N -1.236 11.603 -3.947 -2.778 -1.914 -0.285 N   A1AKD 10 
A1AKD C3  C7  C 0 1 N N R N N N 0.242  13.301 -3.096 -1.610 0.288  -0.368 C3  A1AKD 11 
A1AKD C1  C8  C 0 1 N N N N N N 1.058  13.896 -4.254 -1.777 1.468  0.592  C1  A1AKD 12 
A1AKD C2  C9  C 0 1 N N N N N N 2.464  13.325 -4.239 -2.904 2.375  0.095  C2  A1AKD 13 
A1AKD C   C10 C 0 1 N N N N N N 1.063  15.400 -4.164 -2.121 0.945  1.988  C   A1AKD 14 
A1AKD C12 C11 C 0 1 Y N N N N N -2.123 15.117 -0.682 1.988  -0.312 0.121  C12 A1AKD 15 
A1AKD C11 C12 C 0 1 Y N N N N N -3.422 15.582 -1.069 2.462  -1.605 0.611  C11 A1AKD 16 
A1AKD N4  N4  N 0 1 Y N N N N N -3.212 15.842 1.150  4.216  -0.288 0.265  N4  A1AKD 17 
A1AKD C9  C13 C 0 1 Y N N N N N -2.024 15.322 0.704  3.136  0.476  -0.081 C9  A1AKD 18 
A1AKD N2  N5  N 0 1 Y N N N N N 0.137  14.236 -0.566 0.681  1.495  -0.611 N2  A1AKD 19 
A1AKD H10 H1  H 0 1 N N N N N N -1.590 13.150 -5.299 -1.598 -3.512 -0.942 H10 A1AKD 20 
A1AKD H11 H2  H 0 1 N N N N N N -3.055 12.336 -4.653 -1.311 -3.000 0.738  H11 A1AKD 21 
A1AKD H12 H3  H 0 1 N N N N N N -2.474 14.730 -3.819 -0.491 -1.538 -1.807 H12 A1AKD 22 
A1AKD H13 H4  H 0 1 N N N N N N -2.960 13.483 -2.621 0.578  -2.246 -0.568 H13 A1AKD 23 
A1AKD H14 H5  H 0 1 N N N N N N 1.004  14.438 1.294  1.699  3.213  -1.151 H14 A1AKD 24 
A1AKD H15 H6  H 0 1 N N N N N N -5.039 16.412 0.111  4.454  -2.325 1.003  H15 A1AKD 25 
A1AKD H9  H7  H 0 1 N N N N N N -1.532 10.662 -4.111 -3.609 -2.415 -0.273 H9  A1AKD 26 
A1AKD H8  H8  H 0 1 N N N N N N 0.946  13.298 -2.251 -1.481 0.664  -1.382 H8  A1AKD 27 
A1AKD H4  H9  H 0 1 N N N N N N 0.575  13.604 -5.198 -0.847 2.034  0.636  H4  A1AKD 28 
A1AKD H6  H10 H 0 1 N N N N N N 2.416  12.228 -4.306 -3.858 1.856  0.193  H6  A1AKD 29 
A1AKD H7  H11 H 0 1 N N N N N N 3.029  13.720 -5.096 -2.924 3.288  0.690  H7  A1AKD 30 
A1AKD H5  H12 H 0 1 N N N N N N 2.967  13.613 -3.304 -2.733 2.626  -0.951 H5  A1AKD 31 
A1AKD H1  H13 H 0 1 N N N N N N 0.028  15.772 -4.178 -3.051 0.378  1.945  H1  A1AKD 32 
A1AKD H2  H14 H 0 1 N N N N N N 1.551  15.710 -3.228 -1.318 0.298  2.343  H2  A1AKD 33 
A1AKD H3  H15 H 0 1 N N N N N N 1.614  15.817 -5.020 -2.239 1.785  2.672  H3  A1AKD 34 
A1AKD H16 H16 H 0 1 N N N N N N -3.831 15.594 -2.068 1.852  -2.458 0.872  H16 A1AKD 35 
A1AKD H   H17 H 0 1 N N N N N N -3.437 16.064 2.099  5.140  0.004  0.225  H   A1AKD 36 
# 
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 
A1AKD C   C1  SING N N 1  
A1AKD C2  C1  SING N N 2  
A1AKD C1  C3  SING N N 3  
A1AKD C3  C4  SING N N 4  
A1AKD C4  O   DOUB N N 5  
A1AKD N   C4  SING N N 6  
A1AKD C5  N   SING N N 7  
A1AKD C6  C5  SING N N 8  
A1AKD N1  C6  SING N N 9  
A1AKD C3  N1  SING N N 10 
A1AKD C7  N1  SING N N 11 
A1AKD C7  N2  DOUB Y N 12 
A1AKD N2  C8  SING Y N 13 
A1AKD C8  N3  DOUB Y N 14 
A1AKD N3  C9  SING Y N 15 
A1AKD C9  N4  SING Y N 16 
A1AKD N4  C10 SING Y N 17 
A1AKD C10 C11 DOUB Y N 18 
A1AKD C11 C12 SING Y N 19 
A1AKD C12 C7  SING Y N 20 
A1AKD C9  C12 DOUB Y N 21 
A1AKD C5  H10 SING N N 22 
A1AKD C5  H11 SING N N 23 
A1AKD C6  H12 SING N N 24 
A1AKD C6  H13 SING N N 25 
A1AKD C8  H14 SING N N 26 
A1AKD C10 H15 SING N N 27 
A1AKD N   H9  SING N N 28 
A1AKD C3  H8  SING N N 29 
A1AKD C1  H4  SING N N 30 
A1AKD C2  H6  SING N N 31 
A1AKD C2  H7  SING N N 32 
A1AKD C2  H5  SING N N 33 
A1AKD C   H1  SING N N 34 
A1AKD C   H2  SING N N 35 
A1AKD C   H3  SING N N 36 
A1AKD C11 H16 SING N N 37 
A1AKD N4  H   SING N N 38 
# 
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 
A1AKD SMILES           ACDLabs              12.01 "CC(C)C1C(=O)NCCN1c1ncnc2[NH]ccc12"                                                                                                     
A1AKD InChI            InChI                1.06  "InChI=1S/C13H17N5O/c1-8(2)10-13(19)15-5-6-18(10)12-9-3-4-14-11(9)16-7-17-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,19)(H,14,16,17)/t10-/m1/s1" 
A1AKD InChIKey         InChI                1.06  CQFMTHKPYLBMFG-SNVBAGLBSA-N                                                                                                             
A1AKD SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H]1N(CCNC1=O)c2ncnc3[nH]ccc23"                                                                                                 
A1AKD SMILES           CACTVS               3.385 "CC(C)[CH]1N(CCNC1=O)c2ncnc3[nH]ccc23"                                                                                                  
A1AKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H]1C(=O)NCCN1c2c3cc[nH]c3ncn2"                                                                                                
A1AKD SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1C(=O)NCCN1c2c3cc[nH]c3ncn2"                                                                                                     
# 
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 
A1AKD "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one"     
A1AKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-propan-2-yl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-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 
A1AKD "Create component" 2024-04-03 RCSB 
A1AKD "Initial release"  2024-05-15 RCSB 
# 
