data_66U
# 
_chem_comp.id                                    66U 
_chem_comp.name                                  "(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-09 
_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                        193.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     66U 
_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        5I24 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
66U C1  C1  C 0 1 N N R N N N 15.791 155.216 140.006 -0.758 -0.965 0.294  C1  66U 1  
66U C2  C2  C 0 1 N N R N N N 14.875 156.462 139.933 -1.102 0.441  -0.201 C2  66U 2  
66U C3  C3  C 0 1 N N S N N N 14.907 157.149 138.551 -0.041 1.428  0.289  C3  66U 3  
66U C4  C4  C 0 1 N N R N N N 15.917 156.580 137.575 1.329  1.016  -0.254 C4  66U 4  
66U C5  C5  C 0 1 N N S N N N 16.079 155.039 137.582 1.673  -0.390 0.242  C5  66U 5  
66U C6  C6  C 0 1 N N S N N N 15.530 154.342 138.809 0.611  -1.377 -0.249 C6  66U 6  
66U C8  C7  C 0 1 N N N N N N 15.146 157.454 141.055 -2.471 0.853  0.342  C8  66U 7  
66U O8  O1  O 0 1 N N N N N N 16.509 157.899 141.045 -3.478 0.002  -0.209 O8  66U 8  
66U O1  O2  O 0 1 N Y N N N N 15.494 154.529 141.222 -1.749 -1.887 -0.164 O1  66U 9  
66U O6  O3  O 0 1 N N N N N N 16.174 153.043 138.905 0.932  -2.690 0.214  O6  66U 10 
66U O5  O4  O 0 1 N N N N N N 15.562 154.491 136.370 2.952  -0.774 -0.266 O5  66U 11 
66U N1  N1  N 0 1 N N N N N N 13.561 157.069 137.893 -0.370 2.778  -0.187 N1  66U 12 
66U H1  H1  H 0 1 N N N N N N 16.840 155.545 139.996 -0.733 -0.970 1.384  H1  66U 13 
66U H2  H2  H 0 1 N N N N N N 13.846 156.099 140.075 -1.127 0.446  -1.291 H2  66U 14 
66U H3  H3  H 0 1 N N N N N N 15.149 158.210 138.711 -0.016 1.423  1.379  H3  66U 15 
66U H4  H4  H 0 1 N N N N N N 15.602 156.870 136.562 1.304  1.021  -1.344 H4  66U 16 
66U H6  H6  H 0 1 N N N N N N 17.163 154.853 137.585 1.697  -0.395 1.331  H6  66U 17 
66U H7  H7  H 0 1 N N N N N N 14.444 154.211 138.690 0.587  -1.372 -1.339 H7  66U 18 
66U H8  H8  H 0 1 N N N N N N 14.485 158.324 140.930 -2.474 0.763  1.428  H8  66U 19 
66U H9  H9  H 0 1 N N N N N N 14.935 156.969 142.020 -2.677 1.887  0.063  H9  66U 20 
66U H10 H10 H 0 1 N N N N N N 16.647 158.515 141.755 -4.374 0.206  0.093  H10 66U 21 
66U H11 H11 H 0 1 N N N N N N 15.667 155.102 141.960 -1.595 -2.800 0.114  H11 66U 22 
66U H12 H12 H 0 1 N N N N N N 15.847 152.583 139.669 1.789  -3.017 -0.092 H12 66U 23 
66U H13 H13 H 0 1 N N N N N N 15.664 153.547 136.380 3.235  -1.657 0.009  H13 66U 24 
66U H14 H14 H 0 1 N N N N N N 12.865 157.437 138.510 0.316  3.449  0.124  H14 66U 25 
66U H15 H15 H 0 1 N N N N N N 13.572 157.602 137.047 -0.463 2.795  -1.191 H15 66U 26 
66U O4  O5  O 0 1 N Y N N N N 17.181 157.200 137.858 2.320  1.938  0.204  O4  66U 27 
66U H5  H5  H 0 1 N N N N N N 17.079 158.145 137.853 3.215  1.738  -0.103 H5  66U 28 
# 
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 
66U O5 C5  SING N N 1  
66U C4 C5  SING N N 2  
66U C4 C3  SING N N 3  
66U C5 C6  SING N N 4  
66U N1 C3  SING N N 5  
66U C3 C2  SING N N 6  
66U C6 O6  SING N N 7  
66U C6 C1  SING N N 8  
66U C2 C1  SING N N 9  
66U C2 C8  SING N N 10 
66U C1 O1  SING N N 11 
66U O8 C8  SING N N 12 
66U C1 H1  SING N N 13 
66U C2 H2  SING N N 14 
66U C3 H3  SING N N 15 
66U C4 H4  SING N N 16 
66U C5 H6  SING N N 17 
66U C6 H7  SING N N 18 
66U C8 H8  SING N N 19 
66U C8 H9  SING N N 20 
66U O8 H10 SING N N 21 
66U O1 H11 SING N N 22 
66U O6 H12 SING N N 23 
66U O5 H13 SING N N 24 
66U N1 H14 SING N N 25 
66U N1 H15 SING N N 26 
66U C4 O4  SING N N 27 
66U O4 H5  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 
66U SMILES           ACDLabs              12.01 "C1(O)C(CO)C(C(C(C1O)O)O)N"                                                                    
66U InChI            InChI                1.03  "InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7-/m0/s1" 
66U InChIKey         InChI                1.03  SWVTZDDSAFUTKS-DBTJYCMPSA-N                                                                    
66U SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO"                                           
66U SMILES           CACTVS               3.385 "N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO"                                                    
66U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N)O"                                         
66U SMILES           "OpenEye OEToolkits" 2.0.4 "C(C1C(C(C(C(C1O)O)O)O)N)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 
66U "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol"                    
66U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
66U "Create component" 2016-02-09 EBI  
66U "Initial release"  2016-05-04 RCSB 
66U "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            66U 
_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               C4 
_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      ? 
# 
