data_56I
# 
_chem_comp.id                                    56I 
_chem_comp.name                                  "[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-07 
_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                        257.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     56I 
_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        7P32 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
56I O1  O1  O 0 1 N N N N N N -15.706 -35.790 94.567 -3.009 -1.613 -0.198 O1  56I 1  
56I C1  C1  C 0 1 N N R N N N -12.408 -31.533 96.688 2.644  -0.713 0.173  C1  56I 2  
56I C2  C2  C 0 1 N N R N N N -13.688 -30.966 97.225 2.154  0.648  -0.326 C2  56I 3  
56I C3  C3  C 0 1 N N R N N N -14.832 -31.871 96.900 0.827  0.993  0.353  C3  56I 4  
56I C4  C4  C 0 1 N N R N N N -14.850 -32.221 95.413 -0.212 -0.078 0.015  C4  56I 5  
56I C5  C5  C 0 1 N N N N N N -13.782 -31.505 94.547 0.278  -1.439 0.514  C5  56I 6  
56I O19 O2  O 0 1 N N N N N N -15.067 -34.182 92.825 -2.797 0.392  -1.419 O19 56I 7  
56I S15 S1  S 0 1 N N N N N N -15.642 -34.362 94.212 -2.914 -0.098 -0.091 S15 56I 8  
56I O18 O3  O 0 1 N N N N N N -16.991 -33.803 94.241 -3.946 0.307  0.798  O18 56I 9  
56I N10 N1  N 0 1 N N N N N N -14.696 -33.688 95.326 -1.483 0.252  0.665  N10 56I 10 
56I C8  C6  C 0 1 N N N N N N -16.173 -31.335 97.366 0.338  2.354  -0.147 C8  56I 11 
56I O9  O4  O 0 1 N N N N N N -16.487 -30.082 96.808 1.251  3.371  0.270  O9  56I 12 
56I O11 O5  O 0 1 N N N N N N -13.588 -30.835 98.658 3.125  1.648  -0.011 O11 56I 13 
56I O12 O6  O 0 1 N N N N N N -11.281 -30.854 97.249 3.884  -1.035 -0.461 O12 56I 14 
56I C7  C7  C 0 1 N N S N N N -12.383 -31.372 95.167 1.605  -1.784 -0.165 C7  56I 15 
56I O13 O7  O 0 1 N N N N N N -11.485 -32.322 94.681 2.062  -3.055 0.301  O13 56I 16 
56I H1  H1  H 0 1 N N N N N N -12.361 -32.605 96.930 2.787  -0.674 1.253  H1  56I 17 
56I H2  H2  H 0 1 N N N N N N -13.865 -29.980 96.770 2.011  0.609  -1.406 H2  56I 18 
56I H3  H3  H 0 1 N N N N N N -14.661 -32.812 97.443 0.971  1.032  1.432  H3  56I 19 
56I H4  H4  H 0 1 N N N N N N -15.839 -31.949 95.014 -0.355 -0.118 -1.065 H4  56I 20 
56I H5  H5  H 0 1 N N N N N N -14.150 -30.492 94.330 0.421  -1.400 1.594  H5  56I 21 
56I H6  H6  H 0 1 N N N N N N -13.680 -32.067 93.607 -0.462 -2.202 0.273  H6  56I 22 
56I H7  H7  H 0 1 N N N N N N -14.922 -34.084 96.216 -1.485 0.675  1.538  H7  56I 23 
56I H8  H8  H 0 1 N N N N N N -16.149 -31.235 98.461 0.279  2.342  -1.235 H8  56I 24 
56I H9  H9  H 0 1 N N N N N N -16.956 -32.053 97.080 -0.649 2.559  0.268  H9  56I 25 
56I H10 H10 H 0 1 N N N N N N -17.333 -29.794 97.131 1.003  4.262  -0.012 H10 56I 26 
56I H11 H11 H 0 1 N N N N N N -14.398 -30.476 99.001 3.993  1.494  -0.408 H11 56I 27 
56I H12 H12 H 0 1 N N N N N N -11.291 -30.950 98.194 4.254  -1.887 -0.191 H12 56I 28 
56I H13 H13 H 0 1 N N N N N N -12.011 -30.362 94.941 1.461  -1.823 -1.245 H13 56I 29 
56I H14 H14 H 0 1 N N N N N N -10.638 -32.198 95.093 2.901  -3.338 -0.088 H14 56I 30 
56I H15 H15 H 0 1 N N N N N N -16.608 -36.034 94.737 -3.816 -1.927 -0.628 H15 56I 31 
# 
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 
56I O19 S15 DOUB N N 1  
56I S15 O18 DOUB N N 2  
56I S15 O1  SING N N 3  
56I S15 N10 SING N N 4  
56I C5  C7  SING N N 5  
56I C5  C4  SING N N 6  
56I O13 C7  SING N N 7  
56I C7  C1  SING N N 8  
56I N10 C4  SING N N 9  
56I C4  C3  SING N N 10 
56I C1  C2  SING N N 11 
56I C1  O12 SING N N 12 
56I O9  C8  SING N N 13 
56I C3  C2  SING N N 14 
56I C3  C8  SING N N 15 
56I C2  O11 SING N N 16 
56I C1  H1  SING N N 17 
56I C2  H2  SING N N 18 
56I C3  H3  SING N N 19 
56I C4  H4  SING N N 20 
56I C5  H5  SING N N 21 
56I C5  H6  SING N N 22 
56I N10 H7  SING N N 23 
56I C8  H8  SING N N 24 
56I C8  H9  SING N N 25 
56I O9  H10 SING N N 26 
56I O11 H11 SING N N 27 
56I O12 H12 SING N N 28 
56I C7  H13 SING N N 29 
56I O13 H14 SING N N 30 
56I O1  H15 SING N N 31 
# 
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 
56I InChI            InChI                1.06  "InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1" 
56I InChIKey         InChI                1.06  QOECHHYORUOADE-PJEQPVAWSA-N                                                                                    
56I SMILES_CANONICAL CACTVS               3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1N[S](O)(=O)=O"                                                      
56I SMILES           CACTVS               3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O"                                                              
56I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NS(=O)(=O)O"                                                       
56I SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(C1O)O)O)CO)NS(=O)(=O)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           56I 
_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        "[(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic 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 
56I "Create component"    2021-07-07 PDBE 
56I "Modify name"         2021-07-08 PDBE 
56I "Initial release"     2022-07-13 RCSB 
56I "Modify linking type" 2024-07-19 PDBE 
56I "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            56I 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C5 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
