data_A1CKD
# 
_chem_comp.id                                    A1CKD 
_chem_comp.name                                  "(3R)-3-(2-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 F 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                        328.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKD 
_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        7IJG 
_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 
A1CKD N2  N1  N 0 1 Y N N N N N -44.884 -29.098 5.404  -2.242 0.846  -1.411 N2  A1CKD 1  
A1CKD C3  C1  C 0 1 N N R N N N -44.874 -29.659 1.352  1.739  0.544  0.189  C3  A1CKD 2  
A1CKD C6  C2  C 0 1 Y N N N N N -44.827 -29.124 6.731  -3.462 0.974  -1.892 C6  A1CKD 3  
A1CKD C9  C3  C 0 1 Y N N N N N -48.680 -28.747 5.389  -3.278 -1.267 1.542  C9  A1CKD 4  
A1CKD C12 C4  C 0 1 Y N N N N N -43.464 -27.586 0.869  2.060  -1.354 -1.410 C12 A1CKD 5  
A1CKD C14 C5  C 0 1 Y N N N N N -44.319 -25.802 -0.553 3.701  -3.054 -1.020 C14 A1CKD 6  
A1CKD C1  C6  C 0 1 N N N N N N -43.863 -31.774 2.318  1.928  3.016  0.254  C1  A1CKD 7  
A1CKD C10 C7  C 0 1 Y N N N N N -49.252 -28.691 6.642  -4.593 -1.537 1.640  C10 A1CKD 8  
A1CKD C11 C8  C 0 1 Y N N N N N -44.637 -28.338 0.657  2.432  -0.724 -0.238 C11 A1CKD 9  
A1CKD C13 C9  C 0 1 Y N N N N N -43.299 -26.338 0.252  2.692  -2.520 -1.800 C13 A1CKD 10 
A1CKD C15 C10 C 0 1 Y N N N N N -45.503 -26.522 -0.742 4.079  -2.423 0.150  C15 A1CKD 11 
A1CKD C16 C11 C 0 1 Y N N N N N -45.653 -27.783 -0.146 3.442  -1.258 0.544  C16 A1CKD 12 
A1CKD C2  C12 C 0 1 N N N N N N -43.817 -30.751 1.159  2.546  1.753  -0.288 C2  A1CKD 13 
A1CKD C4  C13 C 0 1 N N N N N N -46.183 -29.004 3.329  -0.638 0.007  0.237  C4  A1CKD 14 
A1CKD C5  C14 C 0 1 Y N N N N N -46.087 -28.956 4.807  -2.011 0.148  -0.301 C5  A1CKD 15 
A1CKD C7  C15 C 0 1 Y N N N N N -47.041 -28.899 6.978  -4.393 -0.283 -0.209 C7  A1CKD 16 
A1CKD C8  C16 C 0 1 Y N N N N N -47.262 -28.867 5.587  -3.102 -0.450 0.347  C8  A1CKD 17 
A1CKD F1  F1  F 0 1 N N N N N N -46.792 -28.477 -0.366 3.811  -0.639 1.687  F1  A1CKD 18 
A1CKD N1  N2  N 0 1 N N N N N N -45.038 -29.429 2.773  0.398  0.590  -0.399 N1  A1CKD 19 
A1CKD N3  N3  N 0 1 Y N N N N N -45.845 -29.022 7.579  -4.517 0.431  -1.319 N3  A1CKD 20 
A1CKD N4  N4  N 0 1 Y N N N N N -48.256 -28.792 7.595  -5.268 -0.956 0.602  N4  A1CKD 21 
A1CKD O1  O1  O 0 1 N N N N N N -43.122 -31.547 3.304  2.405  4.212  -0.125 O1  A1CKD 22 
A1CKD O2  O2  O 0 1 N N N N N N -47.214 -28.694 2.725  -0.445 -0.633 1.251  O2  A1CKD 23 
A1CKD O3  O3  O 0 1 N N N N N N -44.627 -32.768 2.224  1.003  2.952  1.028  O3  A1CKD 24 
A1CKD H3  H1  H 0 1 N N N N N N -45.822 -30.062 0.965  1.659  0.566  1.276  H3  A1CKD 25 
A1CKD H5  H2  H 0 1 N N N N N N -43.846 -29.241 7.168  -3.603 1.549  -2.795 H5  A1CKD 26 
A1CKD H6  H3  H 0 1 N N N N N N -49.198 -28.708 4.442  -2.502 -1.593 2.218  H6  A1CKD 27 
A1CKD H9  H4  H 0 1 N N N N N N -42.687 -27.974 1.511  1.271  -0.938 -2.020 H9  A1CKD 28 
A1CKD H11 H5  H 0 1 N N N N N N -44.189 -24.839 -1.023 4.195  -3.965 -1.325 H11 A1CKD 29 
A1CKD H7  H6  H 0 1 N N N N N N -50.307 -28.585 6.846  -5.047 -2.126 2.423  H7  A1CKD 30 
A1CKD H10 H7  H 0 1 N N N N N N -42.383 -25.785 0.396  2.398  -3.014 -2.714 H10 A1CKD 31 
A1CKD H12 H8  H 0 1 N N N N N N -46.299 -26.109 -1.344 4.867  -2.840 0.759  H12 A1CKD 32 
A1CKD H2  H9  H 0 1 N N N N N N -44.008 -31.273 0.210  3.572  1.668  0.071  H2  A1CKD 33 
A1CKD H1  H10 H 0 1 N N N N N N -42.820 -30.286 1.128  2.544  1.785  -1.377 H1  A1CKD 34 
A1CKD H4  H11 H 0 1 N N N N N N -44.255 -29.596 3.372  0.256  1.039  -1.247 H4  A1CKD 35 
A1CKD H8  H12 H 0 1 N N N N N N -48.402 -28.787 8.584  -6.227 -1.012 0.461  H8  A1CKD 36 
A1CKD H13 H13 H 0 1 N N N N N N -43.233 -32.235 3.950  1.975  4.994  0.249  H13 A1CKD 37 
# 
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 
A1CKD C15 C14 DOUB Y N 1  
A1CKD C15 C16 SING Y N 2  
A1CKD C14 C13 SING Y N 3  
A1CKD F1  C16 SING N N 4  
A1CKD C16 C11 DOUB Y N 5  
A1CKD C13 C12 DOUB Y N 6  
A1CKD C11 C12 SING Y N 7  
A1CKD C11 C3  SING N N 8  
A1CKD C2  C3  SING N N 9  
A1CKD C2  C1  SING N N 10 
A1CKD C3  N1  SING N N 11 
A1CKD O3  C1  DOUB N N 12 
A1CKD C1  O1  SING N N 13 
A1CKD O2  C4  DOUB N N 14 
A1CKD N1  C4  SING N N 15 
A1CKD C4  C5  SING N N 16 
A1CKD C5  N2  DOUB Y N 17 
A1CKD C5  C8  SING Y N 18 
A1CKD C9  C8  SING Y N 19 
A1CKD C9  C10 DOUB Y N 20 
A1CKD N2  C6  SING Y N 21 
A1CKD C8  C7  DOUB Y N 22 
A1CKD C10 N4  SING Y N 23 
A1CKD C6  N3  DOUB Y N 24 
A1CKD C7  N3  SING Y N 25 
A1CKD C7  N4  SING Y N 26 
A1CKD C3  H3  SING N N 27 
A1CKD C6  H5  SING N N 28 
A1CKD C9  H6  SING N N 29 
A1CKD C12 H9  SING N N 30 
A1CKD C14 H11 SING N N 31 
A1CKD C10 H7  SING N N 32 
A1CKD C13 H10 SING N N 33 
A1CKD C15 H12 SING N N 34 
A1CKD C2  H2  SING N N 35 
A1CKD C2  H1  SING N N 36 
A1CKD N1  H4  SING N N 37 
A1CKD N4  H8  SING N N 38 
A1CKD O1  H13 SING N N 39 
# 
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 
A1CKD SMILES           ACDLabs              14.52   "Fc1ccccc1C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                              
A1CKD InChI            InChI                1.06    "InChI=1S/C16H13FN4O3/c17-11-4-2-1-3-9(11)12(7-13(22)23)21-16(24)14-10-5-6-18-15(10)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1" 
A1CKD InChIKey         InChI                1.06    PNKDDNMYCPKPMN-GFCCVEGCSA-N                                                                                                                              
A1CKD SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3F"                                                                                                         
A1CKD SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3F"                                                                                                           
A1CKD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)F"                                                                                                     
A1CKD SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)F"                                                                                                          
# 
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 
A1CKD "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(2-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"      
A1CKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-(2-fluorophenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)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 
A1CKD "Create component" 2025-07-24 RCSB 
A1CKD "Initial release"  2025-09-17 RCSB 
# 
