data_V5F
# 
_chem_comp.id                                    V5F 
_chem_comp.name                                  "(2R)-2-(2-azanylphenoxy)propanoic acid" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-21 
_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                        181.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V5F 
_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        8CMN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
V5F C   C   C 0 1 N N N Y N Y -4.033 -23.308 13.944 -2.743 -0.175 -0.290 C   V5F 1  
V5F C6  CA  C 0 1 N N R Y N N -3.890 -22.024 13.124 -1.454 0.517  0.072  CA  V5F 2  
V5F C2  C2  C 0 1 Y N N N N N -2.765 -19.947 11.786 1.123  1.308  -0.176 C2  V5F 3  
V5F C1  C1  C 0 1 Y N N Y N N -2.883 -19.902 13.177 0.860  -0.034 0.045  C1  V5F 4  
V5F CA  C6  C 0 1 Y N N Y N N -2.325 -18.851 13.895 1.908  -0.951 0.075  C6  V5F 5  
V5F C5  C5  C 0 1 Y N N N N N -1.828 -17.768 13.182 3.211  -0.515 -0.116 C5  V5F 6  
V5F C4  C4  C 0 1 Y N N N N N -1.765 -17.790 11.792 3.466  0.826  -0.337 C4  V5F 7  
V5F C3  C3  C 0 1 Y N N N N N -2.235 -18.877 11.079 2.424  1.734  -0.372 C3  V5F 8  
V5F CB  CB  C 0 1 N N N N N N -5.308 -21.698 12.635 -1.638 1.287  1.381  CB  V5F 9  
V5F N   N   N 0 1 N N N Y Y N -2.469 -18.905 15.231 1.648  -2.307 0.299  N   V5F 10 
V5F O   O   O 0 1 N N N Y N Y -4.467 -24.320 13.399 -2.797 -1.382 -0.305 O   V5F 11 
V5F O1  O1  O 0 1 N N N Y N N -3.327 -20.961 13.916 -0.420 -0.456 0.233  O1  V5F 12 
V5F H6  HA  H 0 1 N N N Y N N -3.251 -22.227 12.252 -1.179 1.212  -0.722 HA  V5F 13 
V5F H5  H5  H 0 1 N N N N N N -3.091 -20.828 11.253 0.312  2.020  -0.200 H5  V5F 14 
V5F H4  H4  H 0 1 N N N N N N -1.485 -16.894 13.715 4.027  -1.222 -0.093 H4  V5F 15 
V5F H1  H1  H 0 1 N N N N N N -1.344 -16.947 11.264 4.480  1.164  -0.486 H1  V5F 16 
V5F H3  H3  H 0 1 N N N N N N -2.191 -18.893 10.000 2.627  2.781  -0.545 H3  V5F 17 
V5F HB1 HB1 H 0 1 N N N N N N -5.692 -22.538 12.037 -2.427 2.029  1.258  HB1 V5F 18 
V5F HB2 HB2 H 0 1 N N N N N N -5.966 -21.533 13.501 -1.913 0.593  2.175  HB2 V5F 19 
V5F HB3 HB3 H 0 1 N N N N N N -5.282 -20.789 12.016 -0.706 1.788  1.643  HB3 V5F 20 
V5F H   H   H 0 1 N N N Y Y N -2.034 -18.106 15.646 0.737  -2.611 0.434  H   V5F 21 
V5F OXT OXT O 0 1 N Y N Y N Y -3.665 -23.291 15.236 -3.832 0.550  -0.590 OXT V5F 22 
V5F HXT HXT H 0 1 N Y N Y N Y -3.797 -24.152 15.615 -4.636 0.061  -0.816 HXT V5F 23 
V5F H2  H2  H 0 1 N Y N Y Y N -3.442 -18.912 15.461 2.380  -2.944 0.320  H2  V5F 24 
# 
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 
V5F C3  C2  DOUB Y N 1  
V5F C3  C4  SING Y N 2  
V5F C2  C1  SING Y N 3  
V5F C4  C5  DOUB Y N 4  
V5F CB  C6  SING N N 5  
V5F C6  O1  SING N N 6  
V5F C6  C   SING N N 7  
V5F C1  CA  DOUB Y N 8  
V5F C1  O1  SING N N 9  
V5F C5  CA  SING Y N 10 
V5F O   C   DOUB N N 11 
V5F CA  N   SING N N 12 
V5F C6  H6  SING N N 13 
V5F C2  H5  SING N N 14 
V5F C5  H4  SING N N 15 
V5F C4  H1  SING N N 16 
V5F C3  H3  SING N N 17 
V5F CB  HB1 SING N N 18 
V5F CB  HB2 SING N N 19 
V5F CB  HB3 SING N N 20 
V5F N   H   SING N N 21 
V5F C   OXT SING N N 22 
V5F OXT HXT SING N N 23 
V5F N   H2  SING N N 24 
# 
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 
V5F InChI            InChI                1.06  "InChI=1S/C9H11NO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,10H2,1H3,(H,11,12)/t6-/m1/s1" 
V5F InChIKey         InChI                1.06  XHIKWHMMOQQMRR-ZCFIWIBFSA-N                                                             
V5F SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1ccccc1N)C(O)=O"                                                             
V5F SMILES           CACTVS               3.385 "C[CH](Oc1ccccc1N)C(O)=O"                                                               
V5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)Oc1ccccc1N"                                                              
V5F SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Oc1ccccc1N"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           V5F 
_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-(2-azanylphenoxy)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 
V5F "Create component"         2023-02-21 PDBE 
V5F "Modify leaving atom flag" 2023-03-14 PDBE 
V5F "Initial release"          2023-07-19 RCSB 
V5F "Modify backbone"          2023-11-03 PDBE 
V5F "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V5F 
_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      ? 
# 
