data_A1CTT
# 
_chem_comp.id                                    A1CTT 
_chem_comp.name                                  2-phenyl-D-alanine 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-15 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        165.189 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     A1CTT 
_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        9Y6C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CTT CB2 C1  C 0 1 N N N N N N 1.335  30.769 5.164 1.265  -0.674 1.797  CB2 A1CTT 1  
A1CTT CA  C2  C 0 1 N N S N Y N 0.373  31.007 6.347 0.966  0.186  0.567  CA  A1CTT 2  
A1CTT N   N1  N 0 1 N N N Y Y N -0.251 29.681 6.593 1.328  1.582  0.847  N   A1CTT 3  
A1CTT C   C3  C 0 1 N N N N Y Y 1.081  31.561 7.582 1.769  -0.316 -0.605 C   A1CTT 4  
A1CTT O   O1  O 0 1 N N N N Y Y 2.226  32.031 7.508 1.275  -1.093 -1.387 O   A1CTT 5  
A1CTT CB  C4  C 0 1 Y N N N N N -0.674 32.072 5.994 -0.503 0.105  0.242  CB  A1CTT 6  
A1CTT CG1 C5  C 0 1 Y N N N N N -0.384 33.149 5.136 -1.216 -1.040 0.547  CG1 A1CTT 7  
A1CTT CD1 C6  C 0 1 Y N N N N N -1.344 34.110 4.850 -2.564 -1.115 0.248  CD1 A1CTT 8  
A1CTT CE  C7  C 0 1 Y N N N N N -2.613 34.028 5.407 -3.198 -0.046 -0.355 CE  A1CTT 9  
A1CTT CD2 C8  C 0 1 Y N N N N N -2.920 32.990 6.269 -2.486 1.099  -0.660 CD2 A1CTT 10 
A1CTT CG2 C9  C 0 1 Y N N N N N -1.960 32.027 6.562 -1.140 1.176  -0.356 CG2 A1CTT 11 
A1CTT OXT O2  O 0 1 N Y N N Y Y 0.388  31.505 8.719 3.033  0.101  -0.780 OXT A1CTT 12 
A1CTT H1  H1  H 0 1 N N N N N N 2.075  30.003 5.441 0.684  -0.311 2.645  H1  A1CTT 13 
A1CTT H4  H2  H 0 1 N N N N N N 0.763  30.427 4.289 0.996  -1.710 1.589  H4  A1CTT 14 
A1CTT H3  H3  H 0 1 N N N N N N 1.853  31.708 4.919 2.327  -0.615 2.032  H3  A1CTT 15 
A1CTT H   H4  H 0 1 N N N Y Y N -0.896 29.751 7.354 1.140  2.171  0.050  H   A1CTT 16 
A1CTT H2  H5  H 0 1 N Y N Y Y N -0.737 29.384 5.771 0.851  1.922  1.669  H2  A1CTT 17 
A1CTT H7  H7  H 0 1 N N N N N N 0.598  33.229 4.694 -0.720 -1.875 1.019  H7  A1CTT 18 
A1CTT H8  H8  H 0 1 N N N N N N -1.102 34.929 4.188 -3.120 -2.010 0.486  H8  A1CTT 19 
A1CTT H9  H9  H 0 1 N N N N N N -3.358 34.772 5.168 -4.251 -0.105 -0.590 H9  A1CTT 20 
A1CTT H10 H10 H 0 1 N N N N N N -3.902 32.928 6.713 -2.982 1.934  -1.132 H10 A1CTT 21 
A1CTT H11 H11 H 0 1 N N N N N N -2.208 31.225 7.242 -0.584 2.072  -0.591 H11 A1CTT 22 
A1CTT HXT H12 H 0 1 N Y N N Y Y 0.907  31.873 9.425 3.508  -0.249 -1.546 HXT A1CTT 23 
# 
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 
A1CTT CD1 CG1 DOUB Y N 1  
A1CTT CD1 CE  SING Y N 2  
A1CTT CG1 CB  SING Y N 3  
A1CTT CB2 CA  SING N N 4  
A1CTT CE  CD2 DOUB Y N 5  
A1CTT CB  CA  SING N N 6  
A1CTT CB  CG2 DOUB Y N 7  
A1CTT CD2 CG2 SING Y N 8  
A1CTT CA  N   SING N N 9  
A1CTT CA  C   SING N N 10 
A1CTT O   C   DOUB N N 11 
A1CTT C   OXT SING N N 12 
A1CTT CB2 H1  SING N N 13 
A1CTT CB2 H4  SING N N 14 
A1CTT CB2 H3  SING N N 15 
A1CTT N   H   SING N N 16 
A1CTT N   H2  SING N N 17 
A1CTT CG1 H7  SING N N 18 
A1CTT CD1 H8  SING N N 19 
A1CTT CE  H9  SING N N 20 
A1CTT CD2 H10 SING N N 21 
A1CTT CG2 H11 SING N N 22 
A1CTT OXT HXT SING N N 23 
# 
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 
A1CTT SMILES           ACDLabs              14.52   "CC(N)(C(=O)O)c1ccccc1"                                                              
A1CTT InChI            InChI                1.06    "InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)/t9-/m0/s1" 
A1CTT InChIKey         InChI                1.06    HTCSFFGLRQDZDE-VIFPVBQESA-N                                                          
A1CTT SMILES_CANONICAL CACTVS               3.385   "C[C@@](N)(C(O)=O)c1ccccc1"                                                          
A1CTT SMILES           CACTVS               3.385   "C[C](N)(C(O)=O)c1ccccc1"                                                            
A1CTT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@](c1ccccc1)(C(=O)O)N"                                                           
A1CTT SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1ccccc1)(C(=O)O)N"                                                              
# 
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 
A1CTT "SYSTEMATIC NAME" ACDLabs              14.52   2-phenyl-D-alanine                         
A1CTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-2-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 
A1CTT "Create component" 2025-09-15 RCSB 
A1CTT "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CTT 
_pdbx_chem_comp_pcm.modified_residue_id                ALA 
_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      ? 
# 
