data_A1IJX
# 
_chem_comp.id                                    A1IJX 
_chem_comp.name                                  "(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose;
3,4-di-O-acetyl-6-O-sulfamoyl-mannose
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-03 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        442.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJX 
_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        9GBR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IJX O01 O1  O 0 1 N N N N N N 1.599  -13.415 -21.881 1.425  0.101  1.076  O01 A1IJX 1  
A1IJX C02 C1  C 0 1 N N N N N N 2.244  -14.425 -22.020 1.657  0.734  0.068  C02 A1IJX 2  
A1IJX C03 C2  C 0 1 N N S N N N 2.010  -15.391 -23.206 0.639  1.714  -0.457 C03 A1IJX 3  
A1IJX N04 N1  N 0 1 N N N N N N 0.639  -15.229 -23.821 -0.538 1.715  0.422  N04 A1IJX 4  
A1IJX C05 C3  C 0 1 N N S N N N -0.482 -15.788 -23.017 -1.737 2.152  -0.305 C05 A1IJX 5  
A1IJX C06 C4  C 0 1 N N S N N N -1.834 -15.817 -23.779 -2.982 1.578  0.375  C06 A1IJX 6  
A1IJX C07 C5  C 0 1 N N N N N N -2.454 -14.337 -23.819 -3.008 1.994  1.861  C07 A1IJX 7  
A1IJX C08 C6  C 0 1 N N N N N N -3.055 -14.237 -22.334 -3.552 0.724  2.568  C08 A1IJX 8  
A1IJX C09 C7  C 0 1 N N N N N N -3.510 -15.548 -21.957 -2.916 -0.403 1.716  C09 A1IJX 9  
A1IJX N10 N2  N 0 1 N N N N N N -2.827 -16.468 -23.122 -2.942 0.109  0.334  N10 A1IJX 10 
A1IJX C11 C8  C 0 1 N N N N N N -3.318 -17.788 -23.490 -2.931 -0.646 -0.783 C11 A1IJX 11 
A1IJX C12 C9  C 0 1 N N S N N N -4.460 -18.464 -22.702 -2.994 -2.148 -0.678 C12 A1IJX 12 
A1IJX N13 N3  N 0 1 N N N N N N -5.334 -19.043 -23.692 -3.444 -2.710 -1.959 N13 A1IJX 13 
A1IJX C14 C10 C 0 1 N N N N N N -3.742 -19.534 -21.840 -1.605 -2.694 -0.342 C14 A1IJX 14 
A1IJX C15 C11 C 0 1 N N N N N N -4.435 -19.977 -20.542 -1.692 -4.204 -0.113 C15 A1IJX 15 
A1IJX C16 C12 C 0 1 N N N N N N -5.541 -21.026 -20.842 -0.324 -4.742 0.218  C16 A1IJX 16 
A1IJX O17 O2  O 0 1 N N N N N N -6.166 -21.559 -19.856 -0.158 -6.052 0.459  O17 A1IJX 17 
A1IJX O18 O3  O 0 1 N N N N N N -5.835 -21.324 -22.066 0.624  -3.994 0.266  O18 A1IJX 18 
A1IJX O19 O4  O 0 1 N N N N N N -2.770 -18.370 -24.385 -2.872 -0.116 -1.872 O19 A1IJX 19 
A1IJX C20 C13 C 0 1 N N N N N N -0.204 -17.198 -22.560 -1.810 3.657  -0.297 C20 A1IJX 20 
A1IJX O21 O5  O 0 1 N N N N N N -0.106 -18.137 -23.423 -1.305 4.281  0.606  O21 A1IJX 21 
A1IJX O22 O6  O 0 1 N N N N N N -0.054 -17.324 -21.280 -2.435 4.304  -1.293 O22 A1IJX 22 
A1IJX C23 C14 C 0 1 N N N N N N 2.957  -15.035 -24.320 1.251  3.115  -0.493 C23 A1IJX 23 
A1IJX N24 N4  N 0 1 N N N N N N 3.259  -14.708 -20.999 2.828  0.567  -0.578 N24 A1IJX 24 
A1IJX C25 C15 C 0 1 N N N N N N 4.315  -15.963 -20.963 3.238  1.270  -1.808 C25 A1IJX 25 
A1IJX C26 C16 C 0 1 N N N N N N 4.928  -15.914 -19.695 4.286  0.338  -2.466 C26 A1IJX 26 
A1IJX C27 C17 C 0 1 N N N N N N 4.944  -14.349 -19.324 5.032  -0.218 -1.224 C27 A1IJX 27 
A1IJX C28 C18 C 0 1 N N S N N N 3.598  -13.862 -19.961 3.909  -0.341 -0.171 C28 A1IJX 28 
A1IJX C29 C19 C 0 1 N N N N N N 3.984  -12.507 -20.570 4.430  0.057  1.186  C29 A1IJX 29 
A1IJX O30 O7  O 0 1 N N N N N N 3.702  -11.399 -19.961 5.426  -0.641 1.754  O30 A1IJX 30 
A1IJX O31 O8  O 0 1 N N N N N N 4.498  -12.493 -21.706 3.950  1.004  1.762  O31 A1IJX 31 
A1IJX H1  H1  H 0 1 N N N N N N 2.167  -16.430 -22.882 0.340  1.421  -1.464 H1  A1IJX 32 
A1IJX H2  H2  H 0 1 N N N N N N 0.471  -14.252 -23.950 -0.678 0.808  0.840  H2  A1IJX 33 
A1IJX H4  H4  H 0 1 N N N N N N -0.616 -15.159 -22.125 -1.688 1.796  -1.334 H4  A1IJX 34 
A1IJX H5  H5  H 0 1 N N N N N N -1.683 -16.180 -24.806 -3.879 1.938  -0.129 H5  A1IJX 35 
A1IJX H6  H6  H 0 1 N N N N N N -1.680 -13.576 -23.997 -2.004 2.230  2.213  H6  A1IJX 36 
A1IJX H7  H7  H 0 1 N N N N N N -3.240 -14.246 -24.583 -3.681 2.838  2.013  H7  A1IJX 37 
A1IJX H8  H8  H 0 1 N N N N N N -2.276 -13.896 -21.637 -3.208 0.675  3.601  H8  A1IJX 38 
A1IJX H9  H9  H 0 1 N N N N N N -3.897 -13.529 -22.317 -4.640 0.685  2.518  H9  A1IJX 39 
A1IJX H10 H10 H 0 1 N N N N N N -4.608 -15.616 -21.981 -1.890 -0.585 2.034  H10 A1IJX 40 
A1IJX H11 H11 H 0 1 N N N N N N -3.147 -15.829 -20.957 -3.505 -1.317 1.796  H11 A1IJX 41 
A1IJX H12 H12 H 0 1 N N N N N N -4.978 -17.734 -22.063 -3.695 -2.428 0.108  H12 A1IJX 42 
A1IJX H13 H13 H 0 1 N N N N N N -6.099 -19.499 -23.237 -2.811 -2.463 -2.705 H13 A1IJX 43 
A1IJX H14 H14 H 0 1 N N N N N N -5.684 -18.322 -24.290 -3.556 -3.710 -1.895 H14 A1IJX 44 
A1IJX H16 H16 H 0 1 N N N N N N -3.611 -20.429 -22.466 -0.925 -2.490 -1.169 H16 A1IJX 45 
A1IJX H17 H17 H 0 1 N N N N N N -2.756 -19.130 -21.567 -1.233 -2.210 0.561  H17 A1IJX 46 
A1IJX H18 H18 H 0 1 N N N N N N -3.689 -20.422 -19.868 -2.373 -4.407 0.714  H18 A1IJX 47 
A1IJX H19 H19 H 0 1 N N N N N N -4.890 -19.100 -20.058 -2.064 -4.688 -1.017 H19 A1IJX 48 
A1IJX H20 H20 H 0 1 N N N N N N -6.825 -22.159 -20.185 0.738  -6.350 0.668  H20 A1IJX 49 
A1IJX H21 H21 H 0 1 N N N N N N 0.143  -18.230 -21.071 -2.516 5.264  -1.210 H21 A1IJX 50 
A1IJX H22 H22 H 0 1 N N N N N N 3.994  -15.125 -23.963 1.550  3.407  0.514  H22 A1IJX 51 
A1IJX H23 H23 H 0 1 N N N N N N 2.800  -15.719 -25.167 2.124  3.114  -1.145 H23 A1IJX 52 
A1IJX H24 H24 H 0 1 N N N N N N 2.769  -14.001 -24.644 0.514  3.823  -0.873 H24 A1IJX 53 
A1IJX H25 H25 H 0 1 N N N N N N 3.782  -16.916 -21.094 2.383  1.406  -2.470 H25 A1IJX 54 
A1IJX H26 H26 H 0 1 N N N N N N 5.068  -15.852 -21.757 3.686  2.233  -1.563 H26 A1IJX 55 
A1IJX H27 H27 H 0 1 N N N N N N 4.344  -16.484 -18.957 3.802  -0.464 -3.023 H27 A1IJX 56 
A1IJX H28 H28 H 0 1 N N N N N N 5.951  -16.314 -19.741 4.963  0.904  -3.107 H28 A1IJX 57 
A1IJX H29 H29 H 0 1 N N N N N N 5.809  -13.839 -19.773 5.469  -1.192 -1.441 H29 A1IJX 58 
A1IJX H30 H30 H 0 1 N N N N N N 4.952  -14.194 -18.235 5.798  0.481  -0.889 H30 A1IJX 59 
A1IJX H31 H31 H 0 1 N N N N N N 2.815  -13.753 -19.196 3.541  -1.367 -0.143 H31 A1IJX 60 
A1IJX H32 H32 H 0 1 N N N N N N 3.947  -10.664 -20.511 5.726  -0.347 2.625  H32 A1IJX 61 
# 
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 
A1IJX O19 C11 DOUB N N 1  
A1IJX C23 C03 SING N N 2  
A1IJX N04 C03 SING N N 3  
A1IJX N04 C05 SING N N 4  
A1IJX C07 C06 SING N N 5  
A1IJX C07 C08 SING N N 6  
A1IJX C06 N10 SING N N 7  
A1IJX C06 C05 SING N N 8  
A1IJX N13 C12 SING N N 9  
A1IJX C11 N10 SING N N 10 
A1IJX C11 C12 SING N N 11 
A1IJX O21 C20 DOUB N N 12 
A1IJX C03 C02 SING N N 13 
A1IJX N10 C09 SING N N 14 
A1IJX C05 C20 SING N N 15 
A1IJX C12 C14 SING N N 16 
A1IJX C20 O22 SING N N 17 
A1IJX C08 C09 SING N N 18 
A1IJX O18 C16 DOUB N N 19 
A1IJX C02 O01 DOUB N N 20 
A1IJX C02 N24 SING N N 21 
A1IJX C14 C15 SING N N 22 
A1IJX O31 C29 DOUB N N 23 
A1IJX N24 C25 SING N N 24 
A1IJX N24 C28 SING N N 25 
A1IJX C25 C26 SING N N 26 
A1IJX C16 C15 SING N N 27 
A1IJX C16 O17 SING N N 28 
A1IJX C29 C28 SING N N 29 
A1IJX C29 O30 SING N N 30 
A1IJX C28 C27 SING N N 31 
A1IJX C26 C27 SING N N 32 
A1IJX C03 H1  SING N N 33 
A1IJX N04 H2  SING N N 34 
A1IJX C05 H4  SING N N 35 
A1IJX C06 H5  SING N N 36 
A1IJX C07 H6  SING N N 37 
A1IJX C07 H7  SING N N 38 
A1IJX C08 H8  SING N N 39 
A1IJX C08 H9  SING N N 40 
A1IJX C09 H10 SING N N 41 
A1IJX C09 H11 SING N N 42 
A1IJX C12 H12 SING N N 43 
A1IJX N13 H13 SING N N 44 
A1IJX N13 H14 SING N N 45 
A1IJX C14 H16 SING N N 46 
A1IJX C14 H17 SING N N 47 
A1IJX C15 H18 SING N N 48 
A1IJX C15 H19 SING N N 49 
A1IJX O17 H20 SING N N 50 
A1IJX O22 H21 SING N N 51 
A1IJX C23 H22 SING N N 52 
A1IJX C23 H23 SING N N 53 
A1IJX C23 H24 SING N N 54 
A1IJX C25 H25 SING N N 55 
A1IJX C25 H26 SING N N 56 
A1IJX C26 H27 SING N N 57 
A1IJX C26 H28 SING N N 58 
A1IJX C27 H29 SING N N 59 
A1IJX C27 H30 SING N N 60 
A1IJX C28 H31 SING N N 61 
A1IJX O30 H32 SING N N 62 
# 
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 
A1IJX InChI            InChI                1.06  "InChI=1S/C19H30N4O8/c1-10(16(26)23-9-3-5-13(23)18(28)29)21-15(19(30)31)12-4-2-8-22(12)17(27)11(20)6-7-14(24)25/h10-13,15,21H,2-9,20H2,1H3,(H,24,25)(H,28,29)(H,30,31)/t10-,11-,12-,13-,15-/m0/s1" 
A1IJX InChIKey         InChI                1.06  IGMKHUYAVWRMEJ-CXOVXGEYSA-N                                                                                                                                                                        
A1IJX SMILES_CANONICAL CACTVS               3.385 "C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O"                                                                                                                  
A1IJX SMILES           CACTVS               3.385 "C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O"                                                                                                                          
A1IJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)N)C(=O)O"                                                                                                                  
A1IJX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CCC(=O)O)N)C(=O)O"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IJX 
_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~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic 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 
A1IJX "Create component" 2024-08-03 PDBE 
A1IJX "Initial release"  2025-01-22 RCSB 
# 
