data_A1CKF
# 
_chem_comp.id                                    A1CKF 
_chem_comp.name                                  "(3S)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-24 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        324.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKF 
_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        7IJI 
_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 
A1CKF N2  N1  N 0 1 N N N N N N -45.381 -30.425 2.103  -0.772 0.569  -0.092 N2  A1CKF 1  
A1CKF C3  C1  C 0 1 Y N N N N N -46.337 -29.375 3.940  1.630  0.086  -0.032 C3  A1CKF 2  
A1CKF C6  C2  C 0 1 N N N N N N -43.502 -31.356 0.975  -2.998 1.580  -0.031 C6  A1CKF 3  
A1CKF C9  C3  C 0 1 Y N N N N N -45.562 -32.835 -0.770 -3.478 -1.671 0.776  C9  A1CKF 4  
A1CKF C12 C4  C 0 1 Y N N N N N -47.530 -33.820 0.998  -3.040 -2.464 -1.837 C12 A1CKF 5  
A1CKF C14 C5  C 0 1 Y N N N N N -47.493 -29.073 4.704  2.731  -0.477 0.630  C14 A1CKF 6  
A1CKF C17 C6  C 0 1 Y N N N N N -47.272 -28.930 6.098  4.008  -0.377 0.026  C17 A1CKF 7  
A1CKF C1  C7  C 0 1 N N N N N N -43.706 -29.501 6.512  3.218  1.457  -3.049 C1  A1CKF 8  
A1CKF C10 C8  C 0 1 Y N N N N N -46.304 -33.979 -1.105 -4.021 -2.855 0.313  C10 A1CKF 9  
A1CKF C11 C9  C 0 1 Y N N N N N -47.284 -34.472 -0.223 -3.802 -3.251 -0.993 C11 A1CKF 10 
A1CKF C13 C10 C 0 1 Y N N N N N -46.787 -32.680 1.340  -2.493 -1.283 -1.372 C13 A1CKF 11 
A1CKF C15 C11 C 0 1 Y N N N N N -48.891 -28.865 4.469  2.930  -1.201 1.880  C15 A1CKF 12 
A1CKF C16 C12 C 0 1 Y N N N N N -49.461 -28.610 5.686  4.243  -1.484 1.963  C16 A1CKF 13 
A1CKF C2  C13 C 0 1 Y N N N N N -45.086 -29.340 5.903  3.046  0.760  -1.724 C2  A1CKF 14 
A1CKF C4  C14 C 0 1 N N N N N N -46.370 -29.598 2.455  0.272  0.017  0.556  C4  A1CKF 15 
A1CKF C5  C15 C 0 1 N N S N N N -44.990 -30.958 0.810  -2.129 0.410  0.436  C5  A1CKF 16 
A1CKF C7  C16 C 0 1 N N N N N N -43.290 -32.255 2.190  -2.492 2.859  0.585  C7  A1CKF 17 
A1CKF C8  C17 C 0 1 Y N N N N N -45.810 -32.182 0.449  -2.716 -0.883 -0.067 C8  A1CKF 18 
A1CKF N1  N2  N 0 1 Y N N N N N -45.147 -29.499 4.584  1.839  0.691  -1.200 N1  A1CKF 19 
A1CKF N3  N3  N 0 1 Y N N N N N -48.493 -28.648 6.666  4.896  -0.998 0.863  N3  A1CKF 20 
A1CKF N4  N4  N 0 1 Y N N N N N -46.085 -29.056 6.740  4.109  0.246  -1.140 N4  A1CKF 21 
A1CKF O1  O1  O 0 1 N N N N N N -47.212 -29.118 1.699  0.100  -0.539 1.623  O1  A1CKF 22 
A1CKF O2  O2  O 0 1 N N N N N N -43.429 -33.498 2.058  -1.491 2.849  1.262  O2  A1CKF 23 
A1CKF O3  O3  O 0 1 N N N N N N -43.026 -31.641 3.239  -3.153 4.009  0.381  O3  A1CKF 24 
A1CKF H4  H1  H 0 1 N N N N N N -44.809 -30.731 2.864  -0.624 1.075  -0.907 H4  A1CKF 25 
A1CKF H7  H2  H 0 1 N N N N N N -43.174 -31.893 0.073  -2.951 1.656  -1.117 H7  A1CKF 26 
A1CKF H6  H3  H 0 1 N N N N N N -42.900 -30.443 1.097  -4.030 1.412  0.278  H6  A1CKF 27 
A1CKF H8  H4  H 0 1 N N N N N N -44.806 -32.460 -1.444 -3.652 -1.359 1.795  H8  A1CKF 28 
A1CKF H11 H5  H 0 1 N N N N N N -48.288 -34.195 1.670  -2.866 -2.775 -2.856 H11 A1CKF 29 
A1CKF H1  H6  H 0 1 N N N N N N -42.979 -29.729 5.719  3.099  0.736  -3.857 H1  A1CKF 30 
A1CKF H3  H7  H 0 1 N N N N N N -43.417 -28.567 7.017  2.467  2.241  -3.147 H3  A1CKF 31 
A1CKF H2  H8  H 0 1 N N N N N N -43.721 -30.323 7.243  4.213  1.899  -3.100 H2  A1CKF 32 
A1CKF H9  H9  H 0 1 N N N N N N -46.122 -34.483 -2.043 -4.615 -3.470 0.971  H9  A1CKF 33 
A1CKF H10 H10 H 0 1 N N N N N N -47.849 -35.354 -0.485 -4.226 -4.176 -1.355 H10 A1CKF 34 
A1CKF H12 H11 H 0 1 N N N N N N -46.962 -32.184 2.283  -1.890 -0.672 -2.028 H12 A1CKF 35 
A1CKF H13 H12 H 0 1 N N N N N N -49.397 -28.902 3.516  2.170  -1.459 2.602  H13 A1CKF 36 
A1CKF H14 H13 H 0 1 N N N N N N -50.509 -28.410 5.853  4.712  -2.017 2.777  H14 A1CKF 37 
A1CKF H5  H14 H 0 1 N N N N N N -45.084 -30.195 0.024  -2.095 0.395  1.525  H5  A1CKF 38 
A1CKF H15 H15 H 0 1 N N N N N N -48.653 -28.494 7.641  5.849  -1.082 0.700  H15 A1CKF 39 
A1CKF H16 H16 H 0 1 N N N N N N -42.940 -32.259 3.955  -2.790 4.804  0.797  H16 A1CKF 40 
# 
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 
A1CKF C10 C9  DOUB Y N 1  
A1CKF C10 C11 SING Y N 2  
A1CKF C9  C8  SING Y N 3  
A1CKF C11 C12 DOUB Y N 4  
A1CKF C8  C5  SING N N 5  
A1CKF C8  C13 DOUB Y N 6  
A1CKF C5  C6  SING N N 7  
A1CKF C5  N2  SING N N 8  
A1CKF C6  C7  SING N N 9  
A1CKF C12 C13 SING Y N 10 
A1CKF O1  C4  DOUB N N 11 
A1CKF O2  C7  DOUB N N 12 
A1CKF N2  C4  SING N N 13 
A1CKF C7  O3  SING N N 14 
A1CKF C4  C3  SING N N 15 
A1CKF C3  N1  DOUB Y N 16 
A1CKF C3  C14 SING Y N 17 
A1CKF C15 C14 SING Y N 18 
A1CKF C15 C16 DOUB Y N 19 
A1CKF N1  C2  SING Y N 20 
A1CKF C14 C17 DOUB Y N 21 
A1CKF C16 N3  SING Y N 22 
A1CKF C2  C1  SING N N 23 
A1CKF C2  N4  DOUB Y N 24 
A1CKF C17 N3  SING Y N 25 
A1CKF C17 N4  SING Y N 26 
A1CKF N2  H4  SING N N 27 
A1CKF C6  H7  SING N N 28 
A1CKF C6  H6  SING N N 29 
A1CKF C9  H8  SING N N 30 
A1CKF C12 H11 SING N N 31 
A1CKF C1  H1  SING N N 32 
A1CKF C1  H3  SING N N 33 
A1CKF C1  H2  SING N N 34 
A1CKF C10 H9  SING N N 35 
A1CKF C11 H10 SING N N 36 
A1CKF C13 H12 SING N N 37 
A1CKF C15 H13 SING N N 38 
A1CKF C16 H14 SING N N 39 
A1CKF C5  H5  SING N N 40 
A1CKF N3  H15 SING N N 41 
A1CKF O3  H16 SING N N 42 
# 
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 
A1CKF SMILES           ACDLabs              14.52   "O=C(O)CC(NC(=O)c1nc(C)nc2[NH]ccc12)c1ccccc1"                                                                                                             
A1CKF InChI            InChI                1.06    "InChI=1S/C17H16N4O3/c1-10-19-15(12-7-8-18-16(12)20-10)17(24)21-13(9-14(22)23)11-5-3-2-4-6-11/h2-8,13H,9H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1" 
A1CKF InChIKey         InChI                1.06    GGAMLCHYIQGMOI-ZDUSSCGKSA-N                                                                                                                               
A1CKF SMILES_CANONICAL CACTVS               3.385   "Cc1nc2[nH]ccc2c(n1)C(=O)N[C@@H](CC(O)=O)c3ccccc3"                                                                                                        
A1CKF SMILES           CACTVS               3.385   "Cc1nc2[nH]ccc2c(n1)C(=O)N[CH](CC(O)=O)c3ccccc3"                                                                                                          
A1CKF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2cc[nH]c2n1)C(=O)N[C@@H](CC(=O)O)c3ccccc3"                                                                                                        
A1CKF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(c2cc[nH]c2n1)C(=O)NC(CC(=O)O)c3ccccc3"                                                                                                             
# 
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 
A1CKF "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid"         
A1CKF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[(2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)carbonylamino]-3-phenyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CKF "Create component" 2025-07-24 RCSB 
A1CKF "Initial release"  2025-09-17 RCSB 
# 
