data_A1CJ6
# 
_chem_comp.id                                    A1CJ6 
_chem_comp.name                                  "(3S)-3-(2-methylphenyl)-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                     A1CJ6 
_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        7IJA 
_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 
A1CJ6 N2  N1  N 0 1 Y N N N N N -48.784 -31.084 4.264  -2.190 -0.996 -1.324 N2  A1CJ6 1  
A1CJ6 C3  C1  C 0 1 Y N N N N N -45.074 -26.780 -0.071 3.957  2.578  0.171  C3  A1CJ6 2  
A1CJ6 C6  C2  C 0 1 Y N N N N N -46.819 -28.849 0.647  2.037  1.373  -1.411 C6  A1CJ6 3  
A1CJ6 C9  C3  C 0 1 N N N N N N -44.458 -31.006 1.739  2.659  -1.688 -0.284 C9  A1CJ6 4  
A1CJ6 C12 C4  C 0 1 Y N N N N N -48.068 -30.099 4.860  -1.957 -0.211 -0.274 C12 A1CJ6 5  
A1CJ6 C14 C5  C 0 1 Y N N N N N -49.709 -30.149 6.604  -4.344 0.198  -0.194 C14 A1CJ6 6  
A1CJ6 C17 C6  C 0 1 Y N N N N N -48.986 -28.568 8.067  -4.543 1.590  1.554  C17 A1CJ6 7  
A1CJ6 C1  C7  C 0 1 N N N N N N -43.314 -27.572 1.553  3.800  0.744  1.867  C1  A1CJ6 8  
A1CJ6 C10 C8  C 0 1 N N N N N N -43.907 -31.932 2.822  2.110  -2.980 0.265  C10 A1CJ6 9  
A1CJ6 C11 C9  C 0 1 N N N N N N -46.815 -29.577 4.215  -0.582 -0.012 0.237  C11 A1CJ6 10 
A1CJ6 C13 C10 C 0 1 Y N N N N N -49.894 -31.523 4.857  -3.411 -1.176 -1.782 C13 A1CJ6 11 
A1CJ6 C15 C11 C 0 1 Y N N N N N -48.509 -29.585 6.106  -3.051 0.423  0.335  C15 A1CJ6 12 
A1CJ6 C16 C12 C 0 1 Y N N N N N -48.068 -28.581 7.048  -3.227 1.329  1.464  C16 A1CJ6 13 
A1CJ6 C2  C13 C 0 1 Y N N N N N -44.682 -27.716 0.912  3.384  1.385  0.569  C2  A1CJ6 14 
A1CJ6 C4  C14 C 0 1 Y N N N N N -46.331 -26.878 -0.692 3.572  3.168  -1.018 C4  A1CJ6 15 
A1CJ6 C5  C15 C 0 1 Y N N N N N -47.204 -27.915 -0.330 2.611  2.566  -1.809 C5  A1CJ6 16 
A1CJ6 C7  C16 C 0 1 Y N N N N N -45.556 -28.765 1.275  2.427  0.780  -0.225 C7  A1CJ6 17 
A1CJ6 C8  C17 C 0 1 N N S N N N -45.199 -29.793 2.344  1.801  -0.521 0.208  C8  A1CJ6 18 
A1CJ6 N1  N2  N 0 1 N N N N N N -46.395 -30.190 3.097  0.456  -0.629 -0.362 N1  A1CJ6 19 
A1CJ6 N3  N3  N 0 1 Y N N N N N -50.438 -31.138 6.015  -4.469 -0.602 -1.243 N3  A1CJ6 20 
A1CJ6 N4  N4  N 0 1 Y N N N N N -49.958 -29.515 7.799  -5.221 0.922  0.570  N4  A1CJ6 21 
A1CJ6 O1  O1  O 0 1 N N N N N N -44.226 -33.130 2.716  1.085  -2.978 0.904  O1  A1CJ6 22 
A1CJ6 O2  O2  O 0 1 N N N N N N -46.208 -28.627 4.702  -0.388 0.709  1.197  O2  A1CJ6 23 
A1CJ6 O3  O3  O 0 1 N N N N N N -43.182 -31.423 3.712  2.761  -4.134 0.043  O3  A1CJ6 24 
A1CJ6 H4  H1  H 0 1 N N N N N N -44.401 -25.982 -0.348 4.704  3.051  0.792  H4  A1CJ6 25 
A1CJ6 H7  H2  H 0 1 N N N N N N -47.498 -29.642 0.922  1.290  0.901  -2.031 H7  A1CJ6 26 
A1CJ6 H10 H3  H 0 1 N N N N N N -45.159 -31.573 1.108  3.685  -1.555 0.059  H10 A1CJ6 27 
A1CJ6 H9  H4  H 0 1 N N N N N N -43.623 -30.642 1.123  2.641  -1.719 -1.373 H9  A1CJ6 28 
A1CJ6 H14 H5  H 0 1 N N N N N N -48.955 -27.925 8.934  -4.998 2.233  2.293  H14 A1CJ6 29 
A1CJ6 H3  H6  H 0 1 N N N N N N -43.393 -26.936 2.447  3.163  1.109  2.673  H3  A1CJ6 30 
A1CJ6 H1  H7  H 0 1 N N N N N N -42.938 -28.565 1.841  3.701  -0.338 1.787  H1  A1CJ6 31 
A1CJ6 H2  H8  H 0 1 N N N N N N -42.620 -27.111 0.835  4.838  0.999  2.082  H2  A1CJ6 32 
A1CJ6 H12 H9  H 0 1 N N N N N N -50.428 -32.298 4.328  -3.553 -1.821 -2.637 H12 A1CJ6 33 
A1CJ6 H13 H10 H 0 1 N N N N N N -47.187 -27.962 6.965  -2.449 1.716  2.105  H13 A1CJ6 34 
A1CJ6 H5  H11 H 0 1 N N N N N N -46.623 -26.159 -1.443 4.020  4.100  -1.328 H5  A1CJ6 35 
A1CJ6 H6  H12 H 0 1 N N N N N N -48.172 -27.995 -0.802 2.310  3.028  -2.738 H6  A1CJ6 36 
A1CJ6 H8  H13 H 0 1 N N N N N N -44.503 -29.307 3.044  1.738  -0.549 1.296  H8  A1CJ6 37 
A1CJ6 H11 H14 H 0 1 N N N N N N -46.929 -30.964 2.757  0.312  -1.145 -1.171 H11 A1CJ6 38 
A1CJ6 H15 H15 H 0 1 N N N N N N -50.737 -29.712 8.394  -6.181 0.955  0.435  H15 A1CJ6 39 
A1CJ6 H16 H16 H 0 1 N N N N N N -42.899 -32.100 4.316  2.370  -4.936 0.415  H16 A1CJ6 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 
A1CJ6 C4  C5  DOUB Y N 1  
A1CJ6 C4  C3  SING Y N 2  
A1CJ6 C5  C6  SING Y N 3  
A1CJ6 C3  C2  DOUB Y N 4  
A1CJ6 C6  C7  DOUB Y N 5  
A1CJ6 C2  C7  SING Y N 6  
A1CJ6 C2  C1  SING N N 7  
A1CJ6 C7  C8  SING N N 8  
A1CJ6 C9  C8  SING N N 9  
A1CJ6 C9  C10 SING N N 10 
A1CJ6 C8  N1  SING N N 11 
A1CJ6 O1  C10 DOUB N N 12 
A1CJ6 C10 O3  SING N N 13 
A1CJ6 N1  C11 SING N N 14 
A1CJ6 C11 O2  DOUB N N 15 
A1CJ6 C11 C12 SING N N 16 
A1CJ6 N2  C13 DOUB Y N 17 
A1CJ6 N2  C12 SING Y N 18 
A1CJ6 C13 N3  SING Y N 19 
A1CJ6 C12 C15 DOUB Y N 20 
A1CJ6 N3  C14 DOUB Y N 21 
A1CJ6 C15 C14 SING Y N 22 
A1CJ6 C15 C16 SING Y N 23 
A1CJ6 C14 N4  SING Y N 24 
A1CJ6 C16 C17 DOUB Y N 25 
A1CJ6 N4  C17 SING Y N 26 
A1CJ6 C3  H4  SING N N 27 
A1CJ6 C6  H7  SING N N 28 
A1CJ6 C9  H10 SING N N 29 
A1CJ6 C9  H9  SING N N 30 
A1CJ6 C17 H14 SING N N 31 
A1CJ6 C1  H3  SING N N 32 
A1CJ6 C1  H1  SING N N 33 
A1CJ6 C1  H2  SING N N 34 
A1CJ6 C13 H12 SING N N 35 
A1CJ6 C16 H13 SING N N 36 
A1CJ6 C4  H5  SING N N 37 
A1CJ6 C5  H6  SING N N 38 
A1CJ6 C8  H8  SING N N 39 
A1CJ6 N1  H11 SING N N 40 
A1CJ6 N4  H15 SING N N 41 
A1CJ6 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 
A1CJ6 SMILES           ACDLabs              14.52   "Cc1ccccc1C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                                 
A1CJ6 InChI            InChI                1.06    "InChI=1S/C17H16N4O3/c1-10-4-2-3-5-11(10)13(8-14(22)23)21-17(24)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1" 
A1CJ6 InChIKey         InChI                1.06    YKAQCWJNNDHMKK-ZDUSSCGKSA-N                                                                                                                                 
A1CJ6 SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23"                                                                                                             
A1CJ6 SMILES           CACTVS               3.385   "Cc1ccccc1[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23"                                                                                                              
A1CJ6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2"                                                                                                             
A1CJ6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1C(CC(=O)O)NC(=O)c2c3cc[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 
A1CJ6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(2-methylphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"      
A1CJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(2-methylphenyl)-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 
A1CJ6 "Create component" 2025-07-24 RCSB 
A1CJ6 "Initial release"  2025-09-17 RCSB 
# 
