data_PLF
# 
_chem_comp.id                                    PLF 
_chem_comp.name                                  "2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-08 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        210.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PLF 
_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        4ABI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
PLF O    O    O 0 1 N N N Y N Y -18.907 -7.201 -18.728 -2.153 -1.507 0.736  O    PLF 1  
PLF C    C1   C 0 1 N N N Y N Y -18.257 -6.928 -17.723 -2.968 -0.796 0.199  C1   PLF 2  
PLF CA1  CA1  C 0 1 N N S Y N N -18.397 -5.584 -17.050 -2.586 0.598  -0.229 CA1  PLF 3  
PLF CB1  CB1  C 0 1 N N N N N N -19.617 -5.614 -16.127 -2.773 0.736  -1.742 CB1  PLF 4  
PLF N2   N2   N 0 1 Y N N Y N N -18.533 -4.505 -18.050 -1.184 0.847  0.115  N2   PLF 5  
PLF C2   C2   C 0 1 Y N N Y N N -17.660 -3.983 -18.967 -0.186 -0.065 0.084  C2   PLF 6  
PLF N3   N3   N 0 1 Y N N N N N -19.719 -3.772 -18.197 -0.690 1.974  0.492  N3   PLF 7  
PLF N1   N1   N 0 1 Y N N N N N -19.580 -2.888 -19.127 0.571  1.852  0.716  N1   PLF 8  
PLF C1   C    C 0 1 Y N N Y N N -18.330 -2.970 -19.636 0.934  0.588  0.474  C    PLF 9  
PLF CA   CA   C 0 1 N N S Y N N -17.793 -2.074 -20.736 2.318  0.005  0.605  CA   PLF 10 
PLF CB   CB   C 0 1 N N N N N N -18.322 -2.531 -22.090 3.326  0.821  -0.233 CB   PLF 11 
PLF CG   CG   C 0 1 N N N N N N -17.237 -3.436 -22.645 4.302  -0.224 -0.812 CG   PLF 12 
PLF CD   CD   C 0 1 N N N N N N -15.932 -3.043 -21.954 3.801  -1.582 -0.276 CD   PLF 13 
PLF N    N    N 0 1 N N N Y Y N -16.331 -2.157 -20.860 2.363  -1.360 0.021  N    PLF 14 
PLF OXT  OXT  O 0 1 N Y N Y N Y -17.401 -7.766 -17.150 -4.213 -1.248 -0.021 OXT  PLF 15 
PLF HA1  HA1  H 0 1 N N N Y N N -17.501 -5.399 -16.439 -3.220 1.322  0.282  HA1  PLF 16 
PLF HXT  HXT  H 0 1 N Y N Y N Y -17.382 -8.582 -17.637 -4.409 -2.150 0.267  HXT  PLF 17 
PLF HB11 HB11 H 0 0 N N N N N N -19.727 -4.638 -15.632 -2.139 0.012  -2.253 HB11 PLF 18 
PLF HB12 HB12 H 0 0 N N N N N N -20.519 -5.829 -16.719 -3.816 0.550  -1.997 HB12 PLF 19 
PLF HB13 HB13 H 0 0 N N N N N N -19.482 -6.398 -15.367 -2.497 1.743  -2.051 HB13 PLF 20 
PLF H20  H2   H 0 1 N N N Y N N -16.642 -4.300 -19.137 -0.267 -1.106 -0.194 H2   PLF 21 
PLF HA   HA   H 0 1 N N N Y N N -18.102 -1.035 -20.551 2.622  -0.016 1.651  HA   PLF 22 
PLF HB1C HB1C H 0 0 N N N N N N -19.265 -3.085 -21.971 2.813  1.346  -1.038 HB1C PLF 23 
PLF HB2C HB2C H 0 0 N N N N N N -18.484 -1.669 -22.754 3.861  1.527  0.401  HB2C PLF 24 
PLF H    H    H 0 1 N Y N Y Y N -15.968 -1.242 -21.035 2.019  -2.045 0.677  H    PLF 25 
PLF HG1C HG1C H 0 0 N N N N N N -17.476 -4.488 -22.431 4.268  -0.211 -1.902 HG1C PLF 26 
PLF HG2C HG2C H 0 0 N N N N N N -17.146 -3.295 -23.732 5.316  -0.030 -0.463 HG2C PLF 27 
PLF HD1C HD1C H 0 0 N N N N N N -15.419 -3.934 -21.562 3.918  -2.357 -1.034 HD1C PLF 28 
PLF HD2C HD2C H 0 0 N N N N N N -15.268 -2.516 -22.655 4.339  -1.854 0.632  HD2C PLF 29 
# 
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 
PLF O   C    DOUB N N 1  
PLF C   CA1  SING N N 2  
PLF C   OXT  SING N N 3  
PLF CA1 CB1  SING N N 4  
PLF CA1 N2   SING N N 5  
PLF N2  C2   SING Y N 6  
PLF N2  N3   SING Y N 7  
PLF C2  C1   DOUB Y N 8  
PLF N3  N1   DOUB Y N 9  
PLF N1  C1   SING Y N 10 
PLF C1  CA   SING N N 11 
PLF CA  CB   SING N N 12 
PLF CA  N    SING N N 13 
PLF CB  CG   SING N N 14 
PLF CG  CD   SING N N 15 
PLF CD  N    SING N N 16 
PLF CA1 HA1  SING N N 17 
PLF OXT HXT  SING N N 18 
PLF CB1 HB11 SING N N 19 
PLF CB1 HB12 SING N N 20 
PLF CB1 HB13 SING N N 21 
PLF C2  H20  SING N N 22 
PLF CA  HA   SING N N 23 
PLF CB  HB1C SING N N 24 
PLF CB  HB2C SING N N 25 
PLF N   H    SING N N 26 
PLF CG  HG1C SING N N 27 
PLF CG  HG2C SING N N 28 
PLF CD  HD1C SING N N 29 
PLF CD  HD2C SING N N 30 
# 
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 
PLF SMILES           ACDLabs              12.01 "O=C(O)C(n1nnc(c1)C2NCCC2)C"                                                                             
PLF InChI            InChI                1.03  "InChI=1S/C9H14N4O2/c1-6(9(14)15)13-5-8(11-12-13)7-3-2-4-10-7/h5-7,10H,2-4H2,1H3,(H,14,15)/t6-,7-/m0/s1" 
PLF InChIKey         InChI                1.03  QCMZXGNUTSEEHK-BQBZGAKWSA-N                                                                              
PLF SMILES_CANONICAL CACTVS               3.370 "C[C@H](n1cc(nn1)[C@@H]2CCCN2)C(O)=O"                                                                    
PLF SMILES           CACTVS               3.370 "C[CH](n1cc(nn1)[CH]2CCCN2)C(O)=O"                                                                       
PLF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)O)n1cc(nn1)[C@@H]2CCCN2"                                                                   
PLF SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)n1cc(nn1)C2CCCN2"                                                                             
# 
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 
PLF "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-{4-[(2S)-pyrrolidin-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid" 
PLF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[4-[(2S)-pyrrolidin-2-yl]-1,2,3-triazol-1-yl]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 
PLF "Create component"   2011-12-08 EBI  
PLF "Other modification" 2014-04-30 EBI  
PLF "Modify backbone"    2023-11-03 PDBE 
PLF "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            PLF 
_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 and backbone" 
_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      ? 
# 
