data_A1CJX
# 
_chem_comp.id                                    A1CJX 
_chem_comp.name                                  "(2R,3S)-2-methyl-3-phenyl-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                               "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                     A1CJX 
_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        7IJ2 
_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 
A1CJX N2  N1  N 0 1 Y N N N N N -48.799 -29.098 2.570  -1.774 -1.773 0.747  N2  A1CJX 1  
A1CJX C3  C1  C 0 1 N N N N N N -44.214 -31.638 2.295  0.846  2.447  0.785  C3  A1CJX 2  
A1CJX C6  C2  C 0 1 Y N N N N N -48.005 -29.037 3.670  -1.852 -0.643 0.046  C6  A1CJX 3  
A1CJX C9  C3  C 0 1 Y N N N N N -48.613 -29.033 4.956  -3.122 -0.190 -0.343 C9  A1CJX 4  
A1CJX C12 C4  C 0 1 Y N N N N N -44.501 -28.003 0.829  2.968  -0.518 -0.311 C12 A1CJX 5  
A1CJX C14 C5  C 0 1 Y N N N N N -45.358 -26.487 -0.923 4.184  -2.354 0.630  C14 A1CJX 6  
A1CJX C17 C6  C 0 1 Y N N N N N -43.323 -27.249 0.863  3.927  -0.389 -1.298 C17 A1CJX 7  
A1CJX C1  C7  C 0 1 N N N N N N -42.912 -30.553 0.485  3.289  2.297  0.387  C1  A1CJX 8  
A1CJX C10 C8  C 0 1 Y N N N N N -48.189 -28.981 6.333  -3.630 0.954  -1.090 C10 A1CJX 9  
A1CJX C11 C9  C 0 1 Y N N N N N -49.329 -29.012 7.096  -4.969 0.830  -1.131 C11 A1CJX 10 
A1CJX C13 C10 C 0 1 Y N N N N N -45.500 -27.597 -0.068 3.097  -1.500 0.653  C13 A1CJX 11 
A1CJX C15 C11 C 0 1 Y N N N N N -44.169 -25.750 -0.880 5.137  -2.232 -0.364 C15 A1CJX 12 
A1CJX C16 C12 C 0 1 Y N N N N N -43.157 -26.138 0.018  5.011  -1.246 -1.325 C16 A1CJX 13 
A1CJX C2  C13 C 0 1 N N R N N N -44.281 -30.580 1.188  2.028  1.513  0.757  C2  A1CJX 14 
A1CJX C4  C14 C 0 1 N N S N N N -44.702 -29.199 1.763  1.786  0.416  -0.282 C4  A1CJX 15 
A1CJX C5  C15 C 0 1 N N N N N N -46.509 -28.987 3.489  -0.632 0.116  -0.312 C5  A1CJX 16 
A1CJX C7  C16 C 0 1 Y N N N N N -50.119 -29.160 2.725  -2.857 -2.451 1.068  C7  A1CJX 17 
A1CJX C8  C17 C 0 1 Y N N N N N -50.035 -29.103 4.948  -4.255 -0.954 0.027  C8  A1CJX 18 
A1CJX N1  N2  N 0 1 N N N N N N -46.088 -29.209 2.230  0.579  -0.335 0.072  N1  A1CJX 19 
A1CJX N3  N3  N 0 1 Y N N N N N -50.829 -29.174 3.848  -4.069 -2.065 0.725  N3  A1CJX 20 
A1CJX N4  N4  N 0 1 Y N N N N N -50.427 -29.101 6.264  -5.354 -0.304 -0.469 N4  A1CJX 21 
A1CJX O1  O1  O 0 1 N N N N N N -43.476 -31.386 3.261  -0.374 1.976  1.089  O1  A1CJX 22 
A1CJX O2  O2  O 0 1 N N N N N N -45.754 -28.776 4.439  -0.722 1.145  -0.951 O2  A1CJX 23 
A1CJX O3  O3  O 0 1 N N N N N N -44.883 -32.684 2.159  0.996  3.619  0.536  O3  A1CJX 24 
A1CJX H12 H1  H 0 1 N N N N N N -46.153 -26.209 -1.600 4.282  -3.124 1.380  H12 A1CJX 25 
A1CJX H15 H2  H 0 1 N N N N N N -42.533 -27.524 1.546  3.829  0.381  -2.049 H15 A1CJX 26 
A1CJX H2  H3  H 0 1 N N N N N N -42.676 -31.557 0.103  3.159  2.750  -0.596 H2  A1CJX 27 
A1CJX H3  H4  H 0 1 N N N N N N -42.944 -29.840 -0.352 3.461  3.078  1.127  H3  A1CJX 28 
A1CJX H1  H5  H 0 1 N N N N N N -42.138 -30.242 1.202  4.144  1.621  0.366  H1  A1CJX 29 
A1CJX H8  H6  H 0 1 N N N N N N -47.172 -28.928 6.694  -3.044 1.749  -1.526 H8  A1CJX 30 
A1CJX H9  H7  H 0 1 N N N N N N -49.362 -28.973 8.175  -5.641 1.523  -1.615 H9  A1CJX 31 
A1CJX H11 H8  H 0 1 N N N N N N -46.420 -28.161 -0.105 2.348  -1.601 1.424  H11 A1CJX 32 
A1CJX H13 H9  H 0 1 N N N N N N -44.030 -24.896 -1.526 5.986  -2.899 -0.383 H13 A1CJX 33 
A1CJX H14 H10 H 0 1 N N N N N N -42.238 -25.573 0.058  5.756  -1.151 -2.102 H14 A1CJX 34 
A1CJX H4  H11 H 0 1 N N N N N N -45.040 -30.892 0.455  2.157  1.060  1.740  H4  A1CJX 35 
A1CJX H5  H12 H 0 1 N N N N N N -44.062 -29.022 2.640  1.657  0.869  -1.265 H5  A1CJX 36 
A1CJX H7  H13 H 0 1 N N N N N N -50.693 -29.205 1.811  -2.746 -3.362 1.637  H7  A1CJX 37 
A1CJX H6  H14 H 0 1 N N N N N N -46.792 -29.400 1.546  0.651  -1.156 0.582  H6  A1CJX 38 
A1CJX H10 H15 H 0 1 N N N N N N -51.375 -29.156 6.576  -6.271 -0.604 -0.365 H10 A1CJX 39 
A1CJX H16 H16 H 0 1 N N N N N N -43.501 -32.110 3.876  -1.102 2.614  1.094  H16 A1CJX 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 
A1CJX C14 C15 DOUB Y N 1  
A1CJX C14 C13 SING Y N 2  
A1CJX C15 C16 SING Y N 3  
A1CJX C13 C12 DOUB Y N 4  
A1CJX C16 C17 DOUB Y N 5  
A1CJX C1  C2  SING N N 6  
A1CJX C12 C17 SING Y N 7  
A1CJX C12 C4  SING N N 8  
A1CJX C2  C4  SING N N 9  
A1CJX C2  C3  SING N N 10 
A1CJX C4  N1  SING N N 11 
A1CJX O3  C3  DOUB N N 12 
A1CJX N1  C5  SING N N 13 
A1CJX C3  O1  SING N N 14 
A1CJX N2  C7  DOUB Y N 15 
A1CJX N2  C6  SING Y N 16 
A1CJX C7  N3  SING Y N 17 
A1CJX C5  C6  SING N N 18 
A1CJX C5  O2  DOUB N N 19 
A1CJX C6  C9  DOUB Y N 20 
A1CJX N3  C8  DOUB Y N 21 
A1CJX C8  C9  SING Y N 22 
A1CJX C8  N4  SING Y N 23 
A1CJX C9  C10 SING Y N 24 
A1CJX N4  C11 SING Y N 25 
A1CJX C10 C11 DOUB Y N 26 
A1CJX C14 H12 SING N N 27 
A1CJX C17 H15 SING N N 28 
A1CJX C1  H2  SING N N 29 
A1CJX C1  H3  SING N N 30 
A1CJX C1  H1  SING N N 31 
A1CJX C10 H8  SING N N 32 
A1CJX C11 H9  SING N N 33 
A1CJX C13 H11 SING N N 34 
A1CJX C15 H13 SING N N 35 
A1CJX C16 H14 SING N N 36 
A1CJX C2  H4  SING N N 37 
A1CJX C4  H5  SING N N 38 
A1CJX C7  H7  SING N N 39 
A1CJX N1  H6  SING N N 40 
A1CJX N4  H10 SING N N 41 
A1CJX O1  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 
A1CJX SMILES           ACDLabs              14.52   "O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1"                                                                                                              
A1CJX InChI            InChI                1.06    "InChI=1S/C17H16N4O3/c1-10(17(23)24)13(11-5-3-2-4-6-11)21-16(22)14-12-7-8-18-15(12)20-9-19-14/h2-10,13H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-,13+/m1/s1" 
A1CJX InChIKey         InChI                1.06    BMKUHSLLVIXDSE-MFKMUULPSA-N                                                                                                                                
A1CJX SMILES_CANONICAL CACTVS               3.385   "C[C@H]([C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O"                                                                                                      
A1CJX SMILES           CACTVS               3.385   "C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O"                                                                                                        
A1CJX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]([C@@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O"                                                                                                     
A1CJX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)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 
A1CJX "SYSTEMATIC NAME" ACDLabs              14.52   "(2R,3S)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"         
A1CJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R},3~{S})-2-methyl-3-phenyl-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 
A1CJX "Create component" 2025-07-24 RCSB 
A1CJX "Initial release"  2025-09-17 RCSB 
# 
