data_A1MCG
# 
_chem_comp.id                                    A1MCG 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-09 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        258.276 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     A1MCG 
_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        9X2Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1MCG C17  C1  C 0 1 Y N N N N N -15.850 -26.176 5.210  5.198  1.725  0.421  C17  A1MCG 1  
A1MCG N    N1  N 0 1 N N N Y Y N -16.095 -29.693 14.728 -3.328 -0.442 1.597  N    A1MCG 2  
A1MCG CA   C2  C 0 1 N N S N Y N -15.705 -30.705 13.746 -3.434 0.389  0.390  CA   A1MCG 3  
A1MCG C    C3  C 0 1 N N N N Y Y -15.177 -31.969 14.420 -4.877 0.757  0.159  C    A1MCG 4  
A1MCG O    O1  O 0 1 N N N N Y Y -14.543 -31.840 15.490 -5.756 0.105  0.671  O    A1MCG 5  
A1MCG CB   C4  C 0 1 N N N N N N -14.615 -30.156 12.794 -2.908 -0.392 -0.815 CB   A1MCG 6  
A1MCG CG   C5  C 0 1 Y N N N N N -15.113 -29.033 11.860 -1.434 -0.654 -0.640 CG   A1MCG 7  
A1MCG CD1  C6  C 0 1 Y N N N N N -14.575 -27.737 11.941 -1.009 -1.804 -0.001 CD1  A1MCG 8  
A1MCG CD2  C7  C 0 1 Y N N N N N -16.088 -29.299 10.891 -0.510 0.254  -1.124 CD2  A1MCG 9  
A1MCG CE1  C8  C 0 1 Y N N N N N -15.002 -26.719 11.088 0.341  -2.047 0.162  CE1  A1MCG 10 
A1MCG CE2  C9  C 0 1 Y N N N N N -16.537 -28.275 10.036 0.841  0.017  -0.964 CE2  A1MCG 11 
A1MCG CZ   C10 C 0 1 Y N N N N N -15.986 -26.987 10.125 1.272  -1.135 -0.317 CZ   A1MCG 12 
A1MCG C14  C11 C 0 1 Y N N N N N -16.255 -25.991 7.819  3.511  -0.319 0.043  C14  A1MCG 13 
A1MCG C16  C12 C 0 1 Y N N N N N -15.612 -27.254 5.986  5.675  0.433  0.271  C16  A1MCG 14 
A1MCG C18  C13 C 0 1 Y N N N N N -16.287 -24.994 5.736  3.829  1.936  0.371  C18  A1MCG 15 
A1MCG N13  N2  N 0 1 N N N N N N -16.457 -25.927 9.245  2.639  -1.377 -0.154 N13  A1MCG 16 
A1MCG N15  N3  N 0 1 Y N N N N N -15.805 -27.155 7.271  4.814  -0.555 0.085  N15  A1MCG 17 
A1MCG N19  N4  N 0 1 Y N N N N N -16.503 -24.872 7.056  3.023  0.905  0.177  N19  A1MCG 18 
A1MCG H171 H1  H 0 0 N N N N N N -15.691 -26.250 4.144  5.878  2.549  0.578  H171 A1MCG 19 
A1MCG H    H2  H 0 1 N N N Y Y N -16.435 -28.881 14.254 -3.867 -1.290 1.500  H    A1MCG 20 
A1MCG H2   H3  H 0 1 N Y N Y Y N -16.815 -30.060 15.317 -2.364 -0.649 1.810  H2   A1MCG 21 
A1MCG HA   H5  H 0 1 N N N N Y N -16.582 -30.977 13.140 -2.844 1.296  0.521  HA   A1MCG 22 
A1MCG HB2  H7  H 0 1 N N N N N N -13.790 -29.760 13.404 -3.439 -1.341 -0.893 HB2  A1MCG 23 
A1MCG HB3  H8  H 0 1 N N N N N N -14.247 -30.986 12.173 -3.068 0.189  -1.723 HB3  A1MCG 24 
A1MCG HD1  H9  H 0 1 N N N N N N -13.815 -27.525 12.679 -1.734 -2.513 0.372  HD1  A1MCG 25 
A1MCG HD2  H10 H 0 1 N N N N N N -16.497 -30.294 10.799 -0.845 1.148  -1.627 HD2  A1MCG 26 
A1MCG HE1  H11 H 0 1 N N N N N N -14.577 -25.729 11.169 0.672  -2.945 0.662  HE1  A1MCG 27 
A1MCG HE2  H12 H 0 1 N N N N N N -17.308 -28.481 9.309  1.563  0.726  -1.342 HE2  A1MCG 28 
A1MCG H161 H13 H 0 0 N N N N N N -15.268 -28.181 5.551  6.736  0.234  0.304  H161 A1MCG 29 
A1MCG H181 H14 H 0 0 N N N N N N -16.460 -24.150 5.085  3.424  2.931  0.489  H181 A1MCG 30 
A1MCG H131 H15 H 0 0 N N N N N N -16.930 -25.138 9.638  2.976  -2.286 -0.178 H131 A1MCG 31 
A1MCG OXT  O1  O 0 1 N Y N N Y Y -15.430 -33.135 13.824 -5.186 1.809  -0.615 OXT  A1MCG 32 
A1MCG HXT  H1  H 0 1 N Y N N Y Y -15.056 -33.841 14.337 -6.125 2.007  -0.734 H1   A1MCG 33 
# 
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 
A1MCG O   C    DOUB N N 1  
A1MCG C   CA   SING N N 2  
A1MCG CA  N    SING N N 3  
A1MCG CA  CB   SING N N 4  
A1MCG CB  CG   SING N N 5  
A1MCG CG  CD1  DOUB Y N 6  
A1MCG CG  CD2  SING Y N 7  
A1MCG CD1 CE1  SING Y N 8  
A1MCG CE1 CZ   DOUB Y N 9  
A1MCG CZ  CE2  SING Y N 10 
A1MCG CZ  N13  SING N N 11 
A1MCG CE2 CD2  DOUB Y N 12 
A1MCG N13 C14  SING N N 13 
A1MCG C14 N15  DOUB Y N 14 
A1MCG C14 N19  SING Y N 15 
A1MCG N15 C16  SING Y N 16 
A1MCG C16 C17  DOUB Y N 17 
A1MCG C17 C18  SING Y N 18 
A1MCG C18 N19  DOUB Y N 19 
A1MCG C17 H171 SING N N 20 
A1MCG N   H    SING N N 21 
A1MCG N   H2   SING N N 22 
A1MCG CA  HA   SING N N 23 
A1MCG CB  HB2  SING N N 24 
A1MCG CB  HB3  SING N N 25 
A1MCG CD1 HD1  SING N N 26 
A1MCG CD2 HD2  SING N N 27 
A1MCG CE1 HE1  SING N N 28 
A1MCG CE2 HE2  SING N N 29 
A1MCG C16 H161 SING N N 30 
A1MCG C18 H181 SING N N 31 
A1MCG N13 H131 SING N N 32 
A1MCG C   OXT  SING N N 33 
A1MCG OXT HXT  SING N N 34 
# 
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 
A1MCG InChI            InChI                1.06  "InChI=1S/C13H14N4O2/c14-11(12(18)19)8-9-2-4-10(5-3-9)17-13-15-6-1-7-16-13/h1-7,11H,8,14H2,(H,18,19)(H,15,16,17)/t11-/m0/s1" 
A1MCG InChIKey         InChI                1.06  BHGZPUUBJIWDGB-NSHDSACASA-N                                                                                                  
A1MCG SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc(Nc2ncccn2)cc1)C(O)=O"                                                                                        
A1MCG SMILES           CACTVS               3.385 "N[CH](Cc1ccc(Nc2ncccn2)cc1)C(O)=O"                                                                                          
A1MCG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)Nc2ccc(cc2)C[C@@H](C(=O)O)N"                                                                                      
A1MCG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)Nc2ccc(cc2)CC(C(=O)O)N"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1MCG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[4-(pyrimidin-2-ylamino)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 
A1MCG "Create component" 2025-10-15 PDBJ 
A1MCG "Initial release"  2025-12-31 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1MCG 
_pdbx_chem_comp_pcm.modified_residue_id                PHE 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
