data_A1A56
# 
_chem_comp.id                                    A1A56 
_chem_comp.name                                  "(3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        247.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A56 
_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        7HCR 
_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 
A1A56 N2  N1  N 0 1 N N N N N N 15.240 0.982  1.913  0.187  -0.435 0.465  N2  A1A56 1  
A1A56 C3  C1  C 0 1 N N N N N N 15.275 0.189  -0.392 2.041  -1.471 -0.648 C3  A1A56 2  
A1A56 C6  C2  C 0 1 Y N N N N N 15.047 -0.112 5.384  -2.086 2.309  0.186  C6  A1A56 3  
A1A56 C9  C3  C 0 1 Y N N N N N 15.536 3.729  3.885  -2.632 -1.758 -0.025 C9  A1A56 4  
A1A56 C1  C4  C 0 1 N N N N N N 13.294 1.792  -0.560 3.610  0.462  -0.394 C1  A1A56 5  
A1A56 C10 C5  C 0 1 Y N N N N N 15.584 4.328  5.141  -3.956 -1.743 -0.249 C10 A1A56 6  
A1A56 C11 C6  C 0 1 N N N N N N 15.229 2.151  1.004  1.347  0.469  0.677  C11 A1A56 7  
A1A56 C2  C7  C 0 1 N N S N N N 14.811 1.664  -0.416 2.579  -0.385 0.306  C2  A1A56 8  
A1A56 C4  C8  C 0 1 N N N N N N 15.160 -0.254 1.102  0.529  -1.183 -0.773 C4  A1A56 9  
A1A56 C5  C9  C 0 1 Y N N N N N 15.216 1.051  3.319  -0.981 0.287  0.300  C5  A1A56 10 
A1A56 C7  C10 C 0 1 Y N N N N N 15.313 2.120  5.479  -3.365 0.415  -0.081 C7  A1A56 11 
A1A56 C8  C11 C 0 1 Y N N N N N 15.352 2.289  4.058  -2.205 -0.365 0.086  C8  A1A56 12 
A1A56 N1  N2  N 0 1 N N N N N N 12.729 2.676  -1.485 4.901  0.075  -0.411 N1  A1A56 13 
A1A56 N3  N3  N 0 1 Y N N N N N 15.086 -0.118 4.011  -0.972 1.616  0.342  N3  A1A56 14 
A1A56 N4  N4  N 0 1 Y N N N N N 15.159 0.957  6.152  -3.255 1.741  -0.017 N4  A1A56 15 
A1A56 N5  N5  N 0 1 Y N N N N N 15.442 3.331  6.080  -4.407 -0.449 -0.275 N5  A1A56 16 
A1A56 O1  O1  O 0 1 N N N N N N 12.604 1.097  0.171  3.279  1.492  -0.941 O1  A1A56 17 
A1A56 O2  O2  O 0 1 N N N N N N 15.481 2.447  -1.381 3.140  -0.984 1.475  O2  A1A56 18 
A1A56 H4  H1  H 0 1 N N N N N N 14.626 -0.430 -1.029 2.523  -1.392 -1.622 H4  A1A56 19 
A1A56 H5  H2  H 0 1 N N N N N N 16.315 0.106  -0.740 2.204  -2.463 -0.225 H5  A1A56 20 
A1A56 H8  H3  H 0 1 N N N N N N 14.913 -1.063 5.878  -2.035 3.387  0.232  H8  A1A56 21 
A1A56 H9  H4  H 0 1 N N N N N N 15.621 4.243  2.939  -2.001 -2.632 0.049  H9  A1A56 22 
A1A56 H10 H5  H 0 1 N N N N N N 15.710 5.382  5.342  -4.574 -2.619 -0.379 H10 A1A56 23 
A1A56 H13 H6  H 0 1 N N N N N N 16.233 2.599  0.963  1.276  1.338  0.024  H13 A1A56 24 
A1A56 H12 H7  H 0 1 N N N N N N 14.508 2.898  1.368  1.399  0.781  1.720  H12 A1A56 25 
A1A56 H7  H8  H 0 1 N N N N N N 14.199 -0.761 1.275  -0.033 -2.116 -0.821 H7  A1A56 26 
A1A56 H6  H9  H 0 1 N N N N N N 15.985 -0.933 1.362  0.330  -0.572 -1.653 H6  A1A56 27 
A1A56 H2  H10 H 0 1 N N N N N N 11.735 2.752  -1.561 5.166  -0.749 0.027  H2  A1A56 28 
A1A56 H1  H11 H 0 1 N N N N N N 13.319 3.232  -2.070 5.565  0.620  -0.861 H1  A1A56 29 
A1A56 H11 H12 H 0 1 N N N N N N 15.435 3.478  7.069  -5.329 -0.184 -0.421 H11 A1A56 30 
A1A56 H3  H13 H 0 1 N N N N N N 16.420 2.351  -1.271 3.904  -1.551 1.299  H3  A1A56 31 
# 
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 
A1A56 N1  C1  SING N N 1  
A1A56 O2  C2  SING N N 2  
A1A56 C1  C2  SING N N 3  
A1A56 C1  O1  DOUB N N 4  
A1A56 C2  C3  SING N N 5  
A1A56 C2  C11 SING N N 6  
A1A56 C3  C4  SING N N 7  
A1A56 C11 N2  SING N N 8  
A1A56 C4  N2  SING N N 9  
A1A56 N2  C5  SING N N 10 
A1A56 C5  N3  DOUB Y N 11 
A1A56 C5  C8  SING Y N 12 
A1A56 C9  C8  SING Y N 13 
A1A56 C9  C10 DOUB Y N 14 
A1A56 N3  C6  SING Y N 15 
A1A56 C8  C7  DOUB Y N 16 
A1A56 C10 N5  SING Y N 17 
A1A56 C6  N4  DOUB Y N 18 
A1A56 C7  N5  SING Y N 19 
A1A56 C7  N4  SING Y N 20 
A1A56 C3  H4  SING N N 21 
A1A56 C3  H5  SING N N 22 
A1A56 C6  H8  SING N N 23 
A1A56 C9  H9  SING N N 24 
A1A56 C10 H10 SING N N 25 
A1A56 C11 H13 SING N N 26 
A1A56 C11 H12 SING N N 27 
A1A56 C4  H7  SING N N 28 
A1A56 C4  H6  SING N N 29 
A1A56 N1  H2  SING N N 30 
A1A56 N1  H1  SING N N 31 
A1A56 N5  H11 SING N N 32 
A1A56 O2  H3  SING N N 33 
# 
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 
A1A56 SMILES           ACDLabs              14.52   "NC(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12"                                                                                            
A1A56 InChI            InChI                1.06    "InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m0/s1" 
A1A56 InChIKey         InChI                1.06    DQFPKPPBDKQWIB-NSHDSACASA-N                                                                                                     
A1A56 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@]1(O)CCN(C1)c2ncnc3[nH]ccc23"                                                                                         
A1A56 SMILES           CACTVS               3.385   "NC(=O)[C]1(O)CCN(C1)c2ncnc3[nH]ccc23"                                                                                          
A1A56 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O"                                                                                       
A1A56 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCC(C3)(C(=O)N)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 
A1A56 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide"        
A1A56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-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 
A1A56 "Create component" 2024-09-10 RCSB 
A1A56 "Initial release"  2025-06-11 RCSB 
# 
