data_F7Q
# 
_chem_comp.id                                    F7Q 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O5" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-07 
_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                        213.187 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     F7Q 
_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        6GPV 
_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_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 
F7Q C   C1  C 0 1 N N N N N N -5.647  -8.635  -22.751 -3.114 -0.426 -0.200 C   F7Q 1  
F7Q O   O1  O 0 1 N N N N N N -5.464  -7.566  -22.105 -3.464 -1.557 0.041  O   F7Q 2  
F7Q CA  C2  C 0 1 N N S N N N -6.485  -9.730  -22.094 -1.817 0.096  0.361  CA  F7Q 3  
F7Q N   N1  N 0 1 N N N N N N -5.762  -10.170 -20.902 -1.412 -0.727 1.508  N   F7Q 4  
F7Q CB  C3  C 0 1 N N N N N N -7.824  -9.133  -21.767 -0.733 0.035  -0.718 CB  F7Q 5  
F7Q CAG C4  C 0 1 N N N N N N -8.732  -10.245 -21.232 0.550  0.679  -0.190 CAG F7Q 6  
F7Q OAA O2  O 0 1 N N N N N N -9.974  -9.629  -20.866 0.275  2.041  0.145  OAA F7Q 7  
F7Q OAB O3  O 0 1 N N N N N N -11.144 -10.483 -20.664 1.437  2.774  0.668  OAB F7Q 8  
F7Q CAJ C5  C 0 1 N N N N N N -8.317  -10.825 -20.031 1.585  0.648  -1.270 CAJ F7Q 9  
F7Q CAM C6  C 0 1 N N N N N N -8.345  -12.197 -19.823 2.601  -0.204 -1.273 CAM F7Q 10 
F7Q CAO C7  C 0 1 N N N N N N -8.688  -13.059 -20.858 2.743  -1.166 -0.163 CAO F7Q 11 
F7Q OAE O4  O 0 1 N N N N N N -8.699  -14.283 -20.674 3.462  -2.142 -0.265 OAE F7Q 12 
F7Q CAL C8  C 0 1 N N N N N N -9.015  -12.524 -22.102 1.985  -0.903 1.074  CAL F7Q 13 
F7Q CAK C9  C 0 1 N N N N N N -9.021  -11.146 -22.279 0.978  -0.044 1.048  CAK F7Q 14 
F7Q H2  H2  H 0 1 N N N N N N -6.611  -10.567 -22.797 -1.950 1.129  0.683  H2  F7Q 15 
F7Q H3  H3  H 0 1 N N N N N N -6.282  -10.890 -20.443 -2.080 -0.652 2.260  H3  F7Q 16 
F7Q H4  H4  H 0 1 N N N N N N -4.866  -10.524 -21.168 -1.282 -1.689 1.234  H4  F7Q 17 
F7Q H6  H6  H 0 1 N N N N N N -7.705  -8.351  -21.003 -0.537 -1.005 -0.977 H6  F7Q 18 
F7Q H7  H7  H 0 1 N N N N N N -8.267  -8.696  -22.674 -1.072 0.573  -1.604 H7  F7Q 19 
F7Q H8  H8  H 0 1 N N N N N N -11.891 -9.946  -20.427 1.251  3.695  0.895  H8  F7Q 20 
F7Q H9  H9  H 0 1 N N N N N N -7.962  -10.184 -19.237 1.501  1.352  -2.084 H9  F7Q 21 
F7Q H10 H10 H 0 1 N N N N N N -8.099  -12.597 -18.851 3.317  -0.195 -2.081 H10 F7Q 22 
F7Q H11 H11 H 0 1 N N N N N N -9.263  -13.178 -22.925 2.248  -1.408 1.992  H11 F7Q 23 
F7Q H12 H12 H 0 1 N N N N N N -9.256  -10.749 -23.256 0.438  0.145  1.964  H12 F7Q 24 
F7Q OXT OXT O 0 1 N Y N N N N -5.464  -8.540  -24.054 -3.878 0.363  -0.972 OXT F7Q 25 
F7Q HXT H1  H 0 1 N N N N N N -5.218  -7.649  -24.276 -4.699 -0.018 -1.312 H1  F7Q 26 
# 
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 
F7Q C   O   DOUB N N 1  
F7Q C   CA  SING N N 2  
F7Q CAK CAL DOUB N N 3  
F7Q CAK CAG SING N N 4  
F7Q CAL CAO SING N N 5  
F7Q CA  CB  SING N N 6  
F7Q CA  N   SING N N 7  
F7Q CB  CAG SING N N 8  
F7Q CAG OAA SING N N 9  
F7Q CAG CAJ SING N N 10 
F7Q OAA OAB SING N N 11 
F7Q CAO OAE DOUB N N 12 
F7Q CAO CAM SING N N 13 
F7Q CAJ CAM DOUB N N 14 
F7Q CA  H2  SING N N 15 
F7Q N   H3  SING N N 16 
F7Q N   H4  SING N N 17 
F7Q CB  H6  SING N N 18 
F7Q CB  H7  SING N N 19 
F7Q OAB H8  SING N N 20 
F7Q CAJ H9  SING N N 21 
F7Q CAM H10 SING N N 22 
F7Q CAL H11 SING N N 23 
F7Q CAK H12 SING N N 24 
F7Q C   OXT SING N N 25 
F7Q OXT HXT SING N N 26 
# 
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 
F7Q InChI            InChI                1.03  "InChI=1S/C9H11NO5/c10-7(8(12)13)5-9(15-14)3-1-6(11)2-4-9/h1-4,7,14H,5,10H2,(H,12,13)/t7-/m0/s1" 
F7Q InChIKey         InChI                1.03  ASMCASJKXVEEBU-ZETCQYMHSA-N                                                                      
F7Q SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC1(OO)C=CC(=O)C=C1)C(O)=O"                                                             
F7Q SMILES           CACTVS               3.385 "N[CH](CC1(OO)C=CC(=O)C=C1)C(O)=O"                                                               
F7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC(C=CC1=O)(C[C@@H](C(=O)O)N)OO"                                                             
F7Q SMILES           "OpenEye OEToolkits" 2.0.6 "C1=CC(C=CC1=O)(CC(C(=O)O)N)OO"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           F7Q 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-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 
F7Q "Create component" 2018-06-07 RCSB 
F7Q "Initial release"  2019-02-27 RCSB 
F7Q "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 F7Q TYR Hydroperoxylation "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
2 F7Q TYR Dehydrogenation   "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
# 
