data_GQI
# 
_chem_comp.id                                    GQI 
_chem_comp.name                                  "(2R)-2-azanyl-3-[(E)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H8 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-17 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        208.192 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     GQI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7XQA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
GQI C4  C1  C 0 1 N N N -1.082 -30.531 99.086  4.250  -0.356 0.055  C4  GQI 1  
GQI C   C   C 0 1 N N N -1.915 -28.266 106.932 -3.842 -0.488 0.072  C   GQI 2  
GQI N   N   N 0 1 N N N -2.116 -26.183 105.646 -1.580 -1.207 0.593  N   GQI 3  
GQI N2  N2  N 0 1 N N N -2.405 -29.509 100.763 1.984  0.425  -0.055 N2  GQI 4  
GQI C3  C3  C 0 1 N N N -1.228 -29.698 100.340 2.822  -0.537 -0.268 C3  GQI 5  
GQI CA  CA  C 0 1 N N R -2.227 -27.665 105.554 -2.464 -0.039 0.487  CA  GQI 6  
GQI CB  CB  C 0 1 N N N -1.287 -28.208 104.483 -1.907 0.929  -0.559 CB  GQI 7  
GQI S1  S1  S 0 1 N N N -1.971 -29.470 103.370 -0.249 1.469  -0.060 S1  GQI 8  
GQI O1  O1  O 0 1 N N N -2.397 -28.759 101.940 0.613  0.252  -0.365 O1  GQI 9  
GQI O2  O2  O 0 1 N N N -2.133 -30.835 98.505  4.639  0.697  0.520  O2  GQI 10 
GQI O3  O3  O 0 1 N N N 0.067  -30.857 98.763  5.122  -1.360 -0.162 O3  GQI 11 
GQI O4  O4  O 0 1 N N N -1.307 -27.530 107.753 -3.993 -1.563 -0.458 O4  GQI 12 
GQI HN2 HN2 H 0 1 N Y N -2.738 -25.845 106.352 -1.891 -1.831 1.323  HN2 GQI 13 
GQI H   H   H 0 1 N N N -1.177 -25.933 105.882 -1.511 -1.690 -0.290 H   GQI 14 
GQI H6  H6  H 0 1 N N N -0.370 -29.285 100.849 2.476  -1.472 -0.681 H6  GQI 15 
GQI HA  H8  H 0 1 N N N -3.259 -27.932 105.283 -2.521 0.463  1.453  HA  GQI 16 
GQI H9  H9  H 0 1 N N N -0.417 -28.648 104.993 -1.851 0.427  -1.525 H9  GQI 17 
GQI H10 H10 H 0 1 N N N -0.959 -27.359 103.865 -2.563 1.796  -0.638 H10 GQI 18 
GQI H11 H11 H 0 1 N N N 0.036  -31.393 97.979  6.047  -1.195 0.065  H11 GQI 19 
GQI OXT OXT O 0 1 N Y N ?      ?       ?       -4.901 0.307  0.292  OXT GQI 20 
GQI HXT HXT H 0 1 N Y N ?      ?       ?       -5.765 -0.024 0.009  HXT GQI 21 
# 
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 
GQI O2  C4  DOUB N N 1  
GQI O3  C4  SING N N 2  
GQI C4  C3  SING N N 3  
GQI C3  N2  DOUB N E 4  
GQI N2  O1  SING N N 5  
GQI O1  S1  SING N N 6  
GQI S1  CB  SING N N 7  
GQI CB  CA  SING N N 8  
GQI CA  N   SING N N 9  
GQI CA  C   SING N N 10 
GQI C   O4  DOUB N N 11 
GQI N   HN2 SING N N 12 
GQI N   H   SING N N 13 
GQI C3  H6  SING N N 14 
GQI CA  HA  SING N N 15 
GQI CB  H9  SING N N 16 
GQI CB  H10 SING N N 17 
GQI O3  H11 SING N N 18 
GQI C   OXT SING N N 19 
GQI OXT HXT SING N N 20 
# 
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 
GQI InChI            InChI                1.03  "InChI=1S/C5H8N2O5S/c6-3(5(10)11)2-13-12-7-1-4(8)9/h1,3H,2,6H2,(H,8,9)(H,10,11)/b7-1+/t3-/m0/s1" 
GQI InChIKey         InChI                1.03  UKPHWYCUZNYAML-COCXTYOSSA-N                                                                      
GQI SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CSO/N=C/C(O)=O)C(O)=O"                                                                  
GQI SMILES           CACTVS               3.385 "N[CH](CSON=CC(O)=O)C(O)=O"                                                                      
GQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C(=O)O)N)SO/N=C/C(=O)O"                                                                
GQI SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(C(=O)O)N)SON=CC(=O)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           GQI 
_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-3-[(~{E})-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-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 
GQI "Create component" 2022-05-17 PDBJ 
GQI "Initial release"  2023-05-31 RCSB 
# 
