data_A1EAK
# 
_chem_comp.id                                    A1EAK 
_chem_comp.name                                  "(2~{R})-2-azanyl-2-cyclopentyl-ethanoic acid" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-Cyclopentylglycine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-09 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        143.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAK 
_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        9IY5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EAK CA  C1  C 0 1 N N R N Y N 14.529 -7.721 26.632 0.708  -0.562 0.479  C10 A1EAK 1  
A1EAK CB  C2  C 0 1 N N N N N N 16.041 -7.829 26.537 -0.562 -0.251 -0.316 C11 A1EAK 2  
A1EAK C12 C3  C 0 1 N N N N N N 16.556 -7.151 25.110 -1.734 -1.141 0.165  C12 A1EAK 3  
A1EAK C13 C4  C 0 1 N N N N N N 17.890 -6.890 25.304 -2.980 -0.322 -0.254 C13 A1EAK 4  
A1EAK C14 C5  C 0 1 N N N N N N 18.044 -6.639 26.884 -2.575 1.143  0.009  C14 A1EAK 5  
A1EAK C15 C6  C 0 1 N N N N N N 16.664 -7.111 27.531 -1.038 1.189  -0.031 C15 A1EAK 6  
A1EAK C   C7  C 0 1 N N N N Y Y 14.060 -8.390 27.880 1.829  0.326  0.003  C16 A1EAK 7  
A1EAK N   N1  N 0 1 N N N Y Y N 13.894 -8.528 25.576 1.080  -1.969 0.277  N09 A1EAK 8  
A1EAK O   O1  O 0 1 N N N N Y Y 14.108 -9.590 28.028 2.655  -0.103 -0.767 O32 A1EAK 9  
A1EAK OXT O2  O 0 1 N Y N N Y Y 13.513 -7.542 28.925 1.910  1.594  0.436  O1  A1EAK 10 
A1EAK HA  H1  H 0 1 N N N N Y N 14.205 -6.671 26.592 0.527  -0.383 1.538  H1  A1EAK 11 
A1EAK HB1 H2  H 0 1 N N N N N N 16.342 -8.887 26.541 -0.387 -0.390 -1.383 H2  A1EAK 12 
A1EAK H3  H3  H 0 1 N N N N N N 16.006 -6.221 24.903 -1.719 -2.107 -0.340 H3  A1EAK 13 
A1EAK H4  H4  H 0 1 N N N N N N 16.417 -7.854 24.275 -1.703 -1.270 1.247  H4  A1EAK 14 
A1EAK H5  H5  H 0 1 N N N N N N 18.501 -7.748 24.988 -3.198 -0.474 -1.312 H5  A1EAK 15 
A1EAK H6  H6  H 0 1 N N N N N N 18.194 -5.996 24.740 -3.840 -0.596 0.356  H6  A1EAK 16 
A1EAK H7  H7  H 0 1 N N N N N N 18.879 -7.231 27.287 -2.987 1.789  -0.766 H7  A1EAK 17 
A1EAK H8  H8  H 0 1 N N N N N N 18.219 -5.572 27.088 -2.933 1.459  0.988  H8  A1EAK 18 
A1EAK H9  H9  H 0 1 N N N N N N 16.055 -6.243 27.822 -0.649 1.526  0.930  H9  A1EAK 19 
A1EAK H10 H10 H 0 1 N N N N N N 16.845 -7.744 28.412 -0.704 1.857  -0.824 H10 A1EAK 20 
A1EAK H   H11 H 0 1 N N N Y Y N 12.900 -8.449 25.648 1.329  -2.143 -0.685 H11 A1EAK 21 
A1EAK H2  H12 H 0 1 N Y N Y Y N 14.190 -8.197 24.680 1.827  -2.239 0.898  H12 A1EAK 22 
A1EAK HXT H14 H 0 1 N Y N N Y Y 13.237 -8.080 29.658 2.646  2.125  0.103  H14 A1EAK 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 
A1EAK C12 C13 SING N N 1  
A1EAK C12 CB  SING N N 2  
A1EAK C13 C14 SING N N 3  
A1EAK N   CA  SING N N 4  
A1EAK CB  CA  SING N N 5  
A1EAK CB  C15 SING N N 6  
A1EAK CA  C   SING N N 7  
A1EAK C14 C15 SING N N 8  
A1EAK C   O   DOUB N N 9  
A1EAK C   OXT SING N N 10 
A1EAK CA  HA  SING N N 11 
A1EAK CB  HB1 SING N N 12 
A1EAK C12 H3  SING N N 13 
A1EAK C12 H4  SING N N 14 
A1EAK C13 H5  SING N N 15 
A1EAK C13 H6  SING N N 16 
A1EAK C14 H7  SING N N 17 
A1EAK C14 H8  SING N N 18 
A1EAK C15 H9  SING N N 19 
A1EAK C15 H10 SING N N 20 
A1EAK N   H   SING N N 21 
A1EAK N   H2  SING N N 22 
A1EAK 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 
A1EAK InChI            InChI                1.06  "InChI=1S/C7H13NO2/c8-6(7(9)10)5-3-1-2-4-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m1/s1" 
A1EAK InChIKey         InChI                1.06  XBPKRVHTESHFAA-ZCFIWIBFSA-N                                                  
A1EAK SMILES_CANONICAL CACTVS               3.385 "N[C@H](C1CCCC1)C(O)=O"                                                      
A1EAK SMILES           CACTVS               3.385 "N[CH](C1CCCC1)C(O)=O"                                                       
A1EAK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(C1)[C@H](C(=O)O)N"                                                    
A1EAK SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(C1)C(C(=O)O)N"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EAK 
_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~{R})-2-azanyl-2-cyclopentyl-ethanoic 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 
A1EAK "Create component" 2024-08-09 PDBC 
A1EAK "Modify PCM"       2024-09-27 PDBE 
A1EAK "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EAK 
_pdbx_chem_comp_synonyms.name         D-Cyclopentylglycine 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EAK 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_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      ? 
# 
