data_6OI
# 
_chem_comp.id                                    6OI 
_chem_comp.name                                  "(2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-16 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        272.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6OI 
_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        7WUX 
_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 
6OI N1  N1  N 0 1 N N N 27.652 -40.968 -25.659 4.436  1.649  0.161  N1  6OI 1  
6OI C4  C1  C 0 1 N N N 29.023 -43.497 -24.600 1.796  0.372  0.484  C4  6OI 2  
6OI C5  C2  C 0 1 N N S 29.020 -45.010 -24.353 0.532  -0.207 -0.154 C5  6OI 3  
6OI C6  C3  C 0 1 N N S 30.061 -45.781 -25.186 -0.702 0.413  0.504  C6  6OI 4  
6OI C7  C4  C 0 1 N N N 29.986 -47.297 -25.078 -1.966 -0.167 -0.135 C7  6OI 5  
6OI C1  C5  C 0 1 N N S 27.864 -41.210 -24.204 4.290  0.242  0.554  C1  6OI 6  
6OI C2  C6  C 0 1 N N N 29.127 -40.469 -23.746 5.492  -0.538 0.086  C2  6OI 7  
6OI O1  O1  O 0 1 N N N 29.681 -39.719 -24.578 6.189  -0.101 -0.798 O1  6OI 8  
6OI O2  O2  O 0 1 N N N 29.500 -40.645 -22.564 5.787  -1.719 0.652  O2  6OI 9  
6OI C3  C7  C 0 1 N N N 27.919 -42.715 -23.899 3.026  -0.338 -0.085 C3  6OI 10 
6OI O3  O3  O 0 1 N N N 29.253 -45.262 -22.968 0.526  0.089  -1.552 O3  6OI 11 
6OI N2  N2  N 0 1 N N N 31.434 -45.341 -24.784 -0.680 1.869  0.312  N2  6OI 12 
6OI O4  O4  O 0 1 N N N 28.650 -47.804 -25.425 -3.117 0.324  0.556  O4  6OI 13 
6OI S1  S1  S 0 1 N N N 28.097 -47.584 -26.916 -4.438 -0.191 0.002  S1  6OI 14 
6OI O5  O5  O 0 1 N N N 27.421 -48.811 -27.262 -5.462 0.540  0.662  O5  6OI 15 
6OI O6  O6  O 0 1 N N N 29.245 -47.319 -27.757 -4.294 -0.225 -1.411 O6  6OI 16 
6OI O7  O7  O 0 1 N N N 27.200 -46.450 -26.804 -4.583 -1.637 0.454  O7  6OI 17 
6OI H2  H1  H 0 1 N N N 27.620 -39.984 -25.832 4.510  1.739  -0.842 H2  6OI 18 
6OI H3  H2  H 0 1 N N N 28.405 -41.373 -26.177 3.674  2.206  0.518  H3  6OI 19 
6OI H8  H4  H 0 1 N N N 29.990 -43.100 -24.257 1.857  1.438  0.266  H8  6OI 20 
6OI H7  H5  H 0 1 N N N 28.921 -43.330 -25.683 1.758  0.224  1.564  H7  6OI 21 
6OI H9  H6  H 0 1 N N N 28.025 -45.392 -24.626 0.515  -1.288 -0.012 H9  6OI 22 
6OI H11 H7  H 0 1 N N N 29.910 -45.510 -26.241 -0.698 0.186  1.570  H11 6OI 23 
6OI H13 H8  H 0 1 N N N 30.222 -47.592 -24.045 -2.015 0.135  -1.181 H13 6OI 24 
6OI H12 H9  H 0 1 N N N 30.724 -47.740 -25.763 -1.940 -1.254 -0.071 H12 6OI 25 
6OI H1  H10 H 0 1 N N N 27.009 -40.788 -23.655 4.212  0.174  1.639  H1  6OI 26 
6OI H17 H11 H 0 1 N N N 30.273 -40.119 -22.394 6.568  -2.182 0.319  H17 6OI 27 
6OI H6  H12 H 0 1 N N N 26.955 -43.154 -24.195 2.964  -1.404 0.133  H6  6OI 28 
6OI H5  H13 H 0 1 N N N 28.058 -42.834 -22.814 3.064  -0.190 -1.164 H5  6OI 29 
6OI H10 H14 H 0 1 N N N 28.614 -44.789 -22.448 0.540  1.035  -1.754 H10 6OI 30 
6OI H15 H15 H 0 1 N N N 31.498 -44.345 -24.850 0.112  2.283  0.780  H15 6OI 31 
6OI H16 H16 H 0 1 N N N 31.612 -45.625 -23.842 -0.684 2.105  -0.669 H16 6OI 32 
6OI H4  H17 H 0 1 N N N 26.310 -46.731 -26.983 -5.397 -2.063 0.153  H4  6OI 33 
# 
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 
6OI O6 S1  DOUB N N 1  
6OI O5 S1  DOUB N N 2  
6OI S1 O7  SING N N 3  
6OI S1 O4  SING N N 4  
6OI N1 C1  SING N N 5  
6OI O4 C7  SING N N 6  
6OI C6 C7  SING N N 7  
6OI C6 N2  SING N N 8  
6OI C6 C5  SING N N 9  
6OI C4 C5  SING N N 10 
6OI C4 C3  SING N N 11 
6OI O1 C2  DOUB N N 12 
6OI C5 O3  SING N N 13 
6OI C1 C3  SING N N 14 
6OI C1 C2  SING N N 15 
6OI C2 O2  SING N N 16 
6OI N1 H2  SING N N 17 
6OI N1 H3  SING N N 18 
6OI C4 H8  SING N N 19 
6OI C4 H7  SING N N 20 
6OI C5 H9  SING N N 21 
6OI C6 H11 SING N N 22 
6OI C7 H13 SING N N 23 
6OI C7 H12 SING N N 24 
6OI C1 H1  SING N N 25 
6OI O2 H17 SING N N 26 
6OI C3 H6  SING N N 27 
6OI C3 H5  SING N N 28 
6OI O3 H10 SING N N 29 
6OI N2 H15 SING N N 30 
6OI N2 H16 SING N N 31 
6OI O7 H4  SING N N 32 
# 
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 
6OI InChI            InChI                1.03  "InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1" 
6OI InChIKey         InChI                1.03  BPMKRAHMRLMOPA-ZLUOBGJFSA-N                                                                                               
6OI SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O"                                                                        
6OI SMILES           CACTVS               3.385 "N[CH](CO[S](O)(=O)=O)[CH](O)CC[CH](N)C(O)=O"                                                                             
6OI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C[C@@H](C(=O)O)N)[C@@H]([C@H](COS(=O)(=O)O)N)O"                                                                        
6OI SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           6OI 
_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},5~{S},6~{S})-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic 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 
6OI "Create component" 2022-02-16 PDBJ 
6OI "Initial release"  2022-09-07 RCSB 
# 
