data_ZJU
# 
_chem_comp.id                                    ZJU 
_chem_comp.name                                  "N-SUCCINYL-ASPARTIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H11 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         "2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        233.175 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     ZJU 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ZJU O1  O1  O 0 1 N N N N N N 5.068  1.015  -0.816 5.504  -0.055 -0.529 O1  ZJU 1  
ZJU C1  C1  C 0 1 N N N N N N 4.451  1.034  0.337  4.345  -0.273 0.111  C1  ZJU 2  
ZJU O2  O2  O 0 1 N N N N N N 5.008  0.791  1.391  4.343  -0.821 1.188  O2  ZJU 3  
ZJU C2  C2  C 0 1 N N N N N N 2.995  1.385  0.225  3.045  0.167  -0.513 C2  ZJU 4  
ZJU C3  C3  C 0 1 N N N N N N 2.148  0.256  -0.314 1.885  -0.198 0.416  C3  ZJU 5  
ZJU C4  C4  C 0 1 N N N N N N 0.667  0.554  -0.223 0.585  0.242  -0.209 C4  ZJU 6  
ZJU O3  O3  O 0 1 N N N N N N 0.241  1.714  -0.127 0.587  0.792  -1.289 O3  ZJU 7  
ZJU N   N   N 0 1 N N N Y Y N -0.158 -0.510 -0.262 -0.579 0.023  0.434  N   ZJU 8  
ZJU CA  CA  C 0 1 N N S N Y N -1.612 -0.454 -0.191 -1.842 0.450  -0.172 CA  ZJU 9  
ZJU CB  CB  C 0 1 N N N N N N -2.259 -1.723 -0.750 -2.986 -0.407 0.373  CB  ZJU 10 
ZJU CG  CG  C 0 1 N N N N N N -3.727 -1.571 -1.045 -2.796 -1.836 -0.066 CG  ZJU 11 
ZJU OD2 OD2 O 0 1 N N N N N N -3.967 -0.855 -2.113 -3.684 -2.774 0.298  OD2 ZJU 12 
ZJU OD1 OD1 O 0 1 N N N N N N -4.605 -2.063 -0.361 -1.843 -2.138 -0.745 OD1 ZJU 13 
ZJU C   C   C 0 1 N N N N Y Y -2.032 -0.186 1.249  -2.096 1.898  0.162  C   ZJU 14 
ZJU OXT OXT O 0 1 N Y N N Y Y -2.605 0.983  1.391  -3.203 2.507  -0.291 OXT ZJU 15 
ZJU O   O   O 0 1 N N N N Y Y -1.848 -0.973 2.147  -1.303 2.510  0.838  O   ZJU 16 
ZJU H1  H1  H 0 1 N N N N N N 5.981  0.789  -0.683 6.311  -0.355 -0.089 H1  ZJU 17 
ZJU H6  H6  H 0 1 N N N N N N 2.623  1.654  1.225  3.062  1.245  -0.666 H6  ZJU 18 
ZJU H3  H3  H 0 1 N N N N N N 2.895  2.249  -0.449 2.915  -0.335 -1.472 H3  ZJU 19 
ZJU H4  H4  H 0 1 N N N N N N 2.411  0.089  -1.369 1.867  -1.277 0.569  H4  ZJU 20 
ZJU H5  H5  H 0 1 N N N N N N 2.362  -0.654 0.265  2.015  0.304  1.374  H5  ZJU 21 
ZJU H   H   H 0 1 N N N Y Y N 0.262  -1.413 -0.347 -0.581 -0.417 1.299  H   ZJU 22 
ZJU HA  HA  H 0 1 N N N N Y N -1.959 0.392  -0.802 -1.784 0.332  -1.254 HA  ZJU 23 
ZJU HB2 HB2 H 0 1 N N N N N N -1.743 -1.994 -1.683 -2.988 -0.359 1.462  HB2 ZJU 24 
ZJU HB3 HB3 H 0 1 N N N N N N -2.134 -2.530 -0.014 -3.935 -0.033 -0.009 HB3 ZJU 25 
ZJU HD2 HD2 H 0 1 N N N N N N -4.905 -0.793 -2.249 -3.520 -3.677 -0.007 HD2 ZJU 26 
ZJU HXT HXT H 0 1 N Y N N Y Y -2.848 1.109  2.301  -3.322 3.436  -0.051 HXT ZJU 27 
# 
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 
ZJU O1  C1  SING N N 1  
ZJU C1  O2  DOUB N N 2  
ZJU C1  C2  SING N N 3  
ZJU C2  C3  SING N N 4  
ZJU C3  C4  SING N N 5  
ZJU C4  O3  DOUB N N 6  
ZJU C4  N   SING N N 7  
ZJU N   CA  SING N N 8  
ZJU CA  CB  SING N N 9  
ZJU CB  CG  SING N N 10 
ZJU CG  OD2 SING N N 11 
ZJU CG  OD1 DOUB N N 12 
ZJU CA  C   SING N N 13 
ZJU C   OXT SING N N 14 
ZJU C   O   DOUB N N 15 
ZJU O1  H1  SING N N 16 
ZJU C2  H6  SING N N 17 
ZJU C2  H3  SING N N 18 
ZJU C3  H4  SING N N 19 
ZJU C3  H5  SING N N 20 
ZJU N   H   SING N N 21 
ZJU CA  HA  SING N N 22 
ZJU CB  HB2 SING N N 23 
ZJU CB  HB3 SING N N 24 
ZJU OD2 HD2 SING N N 25 
ZJU 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 
ZJU InChI            InChI                1.06  "InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1" 
ZJU InChIKey         InChI                1.06  YTMGDVQAVPGKLG-BYPYZUCNSA-N                                                                                         
ZJU SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCC(=O)N[C@@H](CC(O)=O)C(O)=O"                                                                               
ZJU SMILES           CACTVS               3.385 "OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O"                                                                                 
ZJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O"                                                                                  
ZJU SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           ZJU 
_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-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic 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 
ZJU "Create component"   2024-02-14 PDBE 
ZJU "Modify descriptor"  2024-02-14 PDBE 
ZJU "Other modification" 2024-02-14 PDBE 
ZJU "Initial release"    2024-04-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZJU 
_pdbx_chem_comp_synonyms.name         "2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
