data_C55
# 
_chem_comp.id                                    C55 
_chem_comp.name                                  "(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        261.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C55 
_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        1K09 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
C55 C1   C1  C 0 1 N N N N N N 2.365  10.345 -16.169 6.623  -0.308 0.001  C1   C55 1  
C55 C2   C2  C 0 1 N N N N N N 0.912  10.088 -15.763 5.458  0.647  0.000  C2   C55 2  
C55 C3   C3  C 0 1 N N N N N N -0.602 8.200  -15.692 3.024  0.539  0.000  C3   C55 3  
C55 C4   C4  C 0 1 N N N N N N -0.687 6.828  -15.817 1.761  -0.226 0.001  C4   C55 4  
C55 N1   N1  N 0 1 N N N N N N 0.617  8.631  -15.861 4.205  -0.111 0.001  N1   C55 5  
C55 O2   O1  O 0 1 N N N N N N 3.000  9.518  -16.793 6.427  -1.501 -0.003 O2   C55 6  
C55 O3   O2  O 0 1 N N N N N N -1.559 8.909  -15.453 2.999  1.754  -0.001 O3   C55 7  
C55 CH   C5  C 0 1 N N N N N N -4.850 -0.106 -13.710 -6.635 0.161  -0.000 CH   C55 8  
C55 OI   O3  O 0 1 N N N N N N -5.514 0.224  -12.747 -6.533 1.365  -0.001 OI   C55 9  
C55 CI   C6  C 0 1 N N N N N N -4.551 0.880  -14.842 -5.398 -0.699 0.000  CI   C55 10 
C55 NJ   N2  N 0 1 N N N N N N -3.587 1.912  -14.362 -4.208 0.156  -0.000 NJ   C55 11 
C55 CK   C7  C 0 1 N N N N N N -3.341 2.964  -15.095 -2.980 -0.399 0.000  CK   C55 12 
C55 OL   O4  O 0 1 N N N N N N -3.885 3.126  -16.169 -2.859 -1.606 0.001  OL   C55 13 
C55 CL   C8  C 0 1 N N N N N N -2.343 3.987  -14.547 -1.756 0.481  -0.000 CL   C55 14 
C55 OM   O5  O 0 1 N N N N N N -2.206 5.054  -15.474 -0.583 -0.335 0.001  OM   C55 15 
C55 NM   N3  N 0 1 N N N N N N -1.283 6.017  -14.986 0.629  0.398  0.000  NM   C55 16 
C55 O1   O6  O 0 1 N Y N N N N 2.896  11.484 -15.821 7.879  0.165  0.001  O1   C55 17 
C55 O4   O7  O 0 1 N Y N N N N -4.364 -1.312 -13.817 -7.850 -0.410 -0.000 O4   C55 18 
C55 HC22 H1  H 0 0 N N N N N N 0.756  10.424 -14.727 5.503  1.275  0.890  HC22 C55 19 
C55 HC21 H2  H 0 0 N N N N N N 0.240  10.644 -16.434 5.503  1.274  -0.890 HC21 C55 20 
C55 HC43 H3  H 0 0 N N N N N N -0.217 6.385  -16.682 1.783  -1.305 0.001  HC43 C55 21 
C55 HN1  H4  H 0 1 N N N N N N 1.354  7.984  -16.056 4.225  -1.081 0.001  HN1  C55 22 
C55 HI1  H5  H 0 1 N N N N N N -5.484 1.369  -15.158 -5.393 -1.328 0.891  HI1  C55 23 
C55 HI2  H6  H 0 1 N N N N N N -4.114 0.338  -15.694 -5.393 -1.329 -0.889 HI2  C55 24 
C55 HNJ  H7  H 0 1 N N N N N N -3.130 1.798  -13.480 -4.305 1.121  -0.001 HNJ  C55 25 
C55 HL1  H8  H 0 1 N N N N N N -1.367 3.503  -14.397 -1.761 1.109  -0.891 HL1  C55 26 
C55 HL2  H9  H 0 1 N N N N N N -2.709 4.379  -13.587 -1.761 1.110  0.889  HL2  C55 27 
C55 H1   H10 H 0 1 N N N N N N 3.794  11.523 -16.129 8.594  -0.487 0.001  H1   C55 28 
C55 H2   H11 H 0 1 N N N N N N -4.616 -1.824 -13.057 -8.613 0.183  -0.001 H2   C55 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 
C55 O2 C1   DOUB N N 1  
C55 C1 C2   SING N N 2  
C55 OL CK   DOUB N N 3  
C55 N1 C2   SING N N 4  
C55 N1 C3   SING N N 5  
C55 C4 C3   SING N N 6  
C55 C4 NM   DOUB N E 7  
C55 C3 O3   DOUB N N 8  
C55 OM NM   SING N N 9  
C55 OM CL   SING N N 10 
C55 CK CL   SING N N 11 
C55 CK NJ   SING N N 12 
C55 CI NJ   SING N N 13 
C55 CI CH   SING N N 14 
C55 CH OI   DOUB N N 15 
C55 C1 O1   SING N N 16 
C55 CH O4   SING N N 17 
C55 C2 HC22 SING N N 18 
C55 C2 HC21 SING N N 19 
C55 C4 HC43 SING N N 20 
C55 N1 HN1  SING N N 21 
C55 CI HI1  SING N N 22 
C55 CI HI2  SING N N 23 
C55 NJ HNJ  SING N N 24 
C55 CL HL1  SING N N 25 
C55 CL HL2  SING N N 26 
C55 O1 H1   SING N N 27 
C55 O4 H2   SING N N 28 
# 
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 
C55 SMILES           ACDLabs              12.01   "O=C(CO/N=C/C(=O)NCC(=O)O)NCC(=O)O"                                                                                     
C55 InChI            InChI                1.06    "InChI=1S/C8H11N3O7/c12-5(9-2-7(14)15)1-11-18-4-6(13)10-3-8(16)17/h1H,2-4H2,(H,9,12)(H,10,13)(H,14,15)(H,16,17)/b11-1+" 
C55 InChIKey         InChI                1.06    XMSCOUQNHLJSRL-QQDOKKFESA-N                                                                                             
C55 SMILES_CANONICAL CACTVS               3.385   "OC(=O)CNC(=O)CO/N=C/C(=O)NCC(O)=O"                                                                                     
C55 SMILES           CACTVS               3.385   "OC(=O)CNC(=O)CON=CC(=O)NCC(O)=O"                                                                                       
C55 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O"                                                                                     
C55 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O"                                                                                     
# 
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 
C55 "SYSTEMATIC NAME" ACDLabs              12.01   "(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid (non-preferred name)"                   
C55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-[[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethylidene]amino]oxyethanoylamino]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 
C55 "Create component" 2024-02-15 RCSB 
C55 "Initial release"  2024-02-21 RCSB 
# 
