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 2016-04-29 _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 # 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 66U C1 C1 C 0 1 N N R 15.791 155.216 140.006 -0.758 -0.965 0.294 C1 66U 1 66U C2 C2 C 0 1 N N R 14.875 156.462 139.933 -1.102 0.441 -0.201 C2 66U 2 66U C3 C3 C 0 1 N N S 14.907 157.149 138.551 -0.041 1.428 0.289 C3 66U 3 66U C4 C4 C 0 1 N N R 15.917 156.580 137.575 1.329 1.016 -0.254 C4 66U 4 66U C5 C5 C 0 1 N N S 16.079 155.039 137.582 1.673 -0.390 0.242 C5 66U 5 66U C6 C6 C 0 1 N N S 15.530 154.342 138.809 0.611 -1.377 -0.249 C6 66U 6 66U C8 C7 C 0 1 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 16.509 157.899 141.045 -3.478 0.002 -0.209 O8 66U 8 66U O1 O2 O 0 1 N Y 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 16.174 153.043 138.905 0.932 -2.690 0.214 O6 66U 10 66U O5 O4 O 0 1 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 13.561 157.069 137.893 -0.370 2.778 -0.187 N1 66U 12 66U H1 H1 H 0 1 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 13.846 156.099 140.075 -1.127 0.446 -1.291 H2 66U 14 66U H3 H3 H 0 1 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 15.602 156.870 136.562 1.304 1.021 -1.344 H4 66U 16 66U H6 H6 H 0 1 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 14.444 154.211 138.690 0.587 -1.372 -1.339 H7 66U 18 66U H8 H8 H 0 1 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 14.935 156.969 142.020 -2.677 1.887 0.063 H9 66U 20 66U H10 H10 H 0 1 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 15.667 155.102 141.960 -1.595 -2.800 0.114 H11 66U 22 66U H12 H12 H 0 1 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 15.664 153.547 136.380 3.235 -1.657 0.009 H13 66U 24 66U H14 H14 H 0 1 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 13.572 157.602 137.047 -0.463 2.795 -1.191 H15 66U 26 66U O4 O5 O 0 1 N Y 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 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 #