data_A1CJV
# 
_chem_comp.id                                    A1CJV 
_chem_comp.name                                  "(3R)-3-(4-hydroxyphenyl)-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 H14 N4 O4" 
_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                        326.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CJV 
_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        7IJ1 
_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 
A1CJV N2  N1  N 0 1 Y N N N N N -44.223 -29.595 4.865  -2.360 -1.559 -0.794 N2  A1CJV 1  
A1CJV C3  C1  C 0 1 N N R N N N -45.853 -30.548 0.441  1.197  0.672  0.141  C3  A1CJV 2  
A1CJV C6  C2  C 0 1 Y N N N N N -44.395 -29.527 6.183  -3.444 -2.236 -1.113 C6  A1CJV 3  
A1CJV C9  C3  C 0 1 Y N N N N N -47.938 -28.965 4.190  -4.215 1.217  0.969  C9  A1CJV 4  
A1CJV C12 C4  C 0 1 Y N N N N N -47.099 -32.752 0.549  3.373  -0.013 1.171  C12 A1CJV 5  
A1CJV C14 C5  C 0 1 Y N N N N N -46.264 -34.738 -0.592 4.599  -1.906 0.358  C14 A1CJV 6  
A1CJV C1  C6  C 0 1 N N N N N N -46.828 -28.210 -0.008 2.542  2.601  -0.644 C1  A1CJV 7  
A1CJV C10 C7  C 0 1 Y N N N N N -48.710 -28.800 5.316  -5.556 1.102  0.999  C10 A1CJV 8  
A1CJV C11 C8  C 0 1 Y N N N N N -45.989 -32.020 0.083  2.396  -0.238 0.219  C11 A1CJV 9  
A1CJV C13 C9  C 0 1 Y N N N N N -47.237 -34.112 0.216  4.475  -0.842 1.241  C13 A1CJV 10 
A1CJV C15 C10 C 0 1 Y N N N N N -45.154 -34.012 -1.054 3.614  -2.133 -0.592 C15 A1CJV 11 
A1CJV C16 C11 C 0 1 Y N N N N N -45.017 -32.653 -0.721 2.517  -1.297 -0.662 C16 A1CJV 12 
A1CJV C2  C12 C 0 1 N N N N N N -46.934 -29.709 -0.283 1.397  1.684  -0.989 C2  A1CJV 13 
A1CJV C4  C13 C 0 1 N N N N N N -45.064 -29.528 2.563  -1.215 0.343  0.238  C4  A1CJV 14 
A1CJV C5  C14 C 0 1 Y N N N N N -45.295 -29.436 4.044  -2.437 -0.415 -0.117 C5  A1CJV 15 
A1CJV C7  C15 C 0 1 Y N N N N N -46.601 -29.148 6.037  -4.843 -0.709 -0.116 C7  A1CJV 16 
A1CJV C8  C16 C 0 1 Y N N N N N -46.582 -29.194 4.621  -3.708 0.054  0.250  C8  A1CJV 17 
A1CJV N1  N2  N 0 1 N N N N N N -45.913 -30.315 1.881  -0.004 -0.124 -0.123 N1  A1CJV 18 
A1CJV N3  N3  N 0 1 Y N N N N N -45.529 -29.316 6.845  -4.658 -1.835 -0.790 N3  A1CJV 19 
A1CJV N4  N4  N 0 1 Y N N N N N -47.902 -28.913 6.431  -5.942 -0.042 0.355  N4  A1CJV 20 
A1CJV O1  O1  O 0 1 N N N N N N -46.324 -27.509 -0.910 3.054  2.544  0.449  O1  A1CJV 21 
A1CJV O2  O2  O 0 1 N N N N N N -44.130 -28.932 2.031  -1.305 1.385  0.856  O2  A1CJV 22 
A1CJV O3  O3  O 0 1 N N N N N N -46.384 -36.058 -0.919 5.683  -2.722 0.424  O3  A1CJV 23 
A1CJV O4  O4  O 0 1 N N N N N N -47.248 -27.796 1.096  2.993  3.482  -1.551 O4  A1CJV 24 
A1CJV H3  H1  H 0 1 N N N N N N -44.874 -30.206 0.075  1.081  1.201  1.087  H3  A1CJV 25 
A1CJV H5  H2  H 0 1 N N N N N N -43.509 -29.659 6.786  -3.335 -3.159 -1.663 H5  A1CJV 26 
A1CJV H6  H3  H 0 1 N N N N N N -48.285 -28.929 3.168  -3.628 2.016  1.395  H6  A1CJV 27 
A1CJV H9  H4  H 0 1 N N N N N N -47.845 -32.269 1.163  3.276  0.815  1.858  H9  A1CJV 28 
A1CJV H7  H5  H 0 1 N N N N N N -49.774 -28.613 5.327  -6.228 1.810  1.462  H7  A1CJV 29 
A1CJV H10 H6  H 0 1 N N N N N N -48.085 -34.675 0.578  5.240  -0.663 1.982  H10 A1CJV 30 
A1CJV H12 H7  H 0 1 N N N N N N -44.407 -34.497 -1.664 3.708  -2.960 -1.280 H12 A1CJV 31 
A1CJV H13 H8  H 0 1 N N N N N N -44.167 -32.093 -1.081 1.750  -1.474 -1.401 H13 A1CJV 32 
A1CJV H1  H9  H 0 1 N N N N N N -47.924 -30.055 0.050  1.622  1.155  -1.915 H1  A1CJV 33 
A1CJV H2  H10 H 0 1 N N N N N N -46.834 -29.872 -1.366 0.487  2.270  -1.117 H2  A1CJV 34 
A1CJV H4  H11 H 0 1 N N N N N N -46.637 -30.774 2.396  0.073  -0.988 -0.559 H4  A1CJV 35 
A1CJV H8  H12 H 0 1 N N N N N N -48.213 -28.836 7.378  -6.860 -0.338 0.249  H8  A1CJV 36 
A1CJV H11 H13 H 0 1 N N N N N N -47.180 -36.408 -0.536 5.568  -3.481 1.013  H11 A1CJV 37 
A1CJV H14 H14 H 0 1 N N N N N N -47.126 -26.855 1.149  3.729  4.049  -1.285 H14 A1CJV 38 
# 
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 
A1CJV C15 C16 DOUB Y N 1  
A1CJV C15 C14 SING Y N 2  
A1CJV O3  C14 SING N N 3  
A1CJV O1  C1  DOUB N N 4  
A1CJV C16 C11 SING Y N 5  
A1CJV C14 C13 DOUB Y N 6  
A1CJV C2  C1  SING N N 7  
A1CJV C2  C3  SING N N 8  
A1CJV C1  O4  SING N N 9  
A1CJV C11 C3  SING N N 10 
A1CJV C11 C12 DOUB Y N 11 
A1CJV C13 C12 SING Y N 12 
A1CJV C3  N1  SING N N 13 
A1CJV N1  C4  SING N N 14 
A1CJV O2  C4  DOUB N N 15 
A1CJV C4  C5  SING N N 16 
A1CJV C5  C8  DOUB Y N 17 
A1CJV C5  N2  SING Y N 18 
A1CJV C9  C8  SING Y N 19 
A1CJV C9  C10 DOUB Y N 20 
A1CJV C8  C7  SING Y N 21 
A1CJV N2  C6  DOUB Y N 22 
A1CJV C10 N4  SING Y N 23 
A1CJV C7  N4  SING Y N 24 
A1CJV C7  N3  DOUB Y N 25 
A1CJV C6  N3  SING Y N 26 
A1CJV C3  H3  SING N N 27 
A1CJV C6  H5  SING N N 28 
A1CJV C9  H6  SING N N 29 
A1CJV C12 H9  SING N N 30 
A1CJV C10 H7  SING N N 31 
A1CJV C13 H10 SING N N 32 
A1CJV C15 H12 SING N N 33 
A1CJV C16 H13 SING N N 34 
A1CJV C2  H1  SING N N 35 
A1CJV C2  H2  SING N N 36 
A1CJV N1  H4  SING N N 37 
A1CJV N4  H8  SING N N 38 
A1CJV O3  H11 SING N N 39 
A1CJV O4  H14 SING N N 40 
# 
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 
A1CJV SMILES           ACDLabs              14.52   "Oc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12"                                                                                                              
A1CJV InChI            InChI                1.06    "InChI=1S/C16H14N4O4/c21-10-3-1-9(2-4-10)12(7-13(22)23)20-16(24)14-11-5-6-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m1/s1" 
A1CJV InChIKey         InChI                1.06    PCMJJRHLOPNZKL-GFCCVEGCSA-N                                                                                                                                
A1CJV SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(O)cc3"                                                                                                         
A1CJV SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(O)cc3"                                                                                                           
A1CJV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)O"                                                                                                         
A1CJV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)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 
A1CJV "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(4-hydroxyphenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid"      
A1CJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-(4-hydroxyphenyl)-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 
A1CJV "Create component" 2025-07-24 RCSB 
A1CJV "Initial release"  2025-09-17 RCSB 
# 
