data_H9T # _chem_comp.id H9T _chem_comp.name "(1~{S},2~{S},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-10-04 _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 175.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H9T _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 6IBT _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 H9T C1 C1 C 0 1 N N S 62.184 -14.871 -39.780 0.377 -1.615 0.258 C1 H9T 1 H9T C2 C2 C 0 1 N N S 61.975 -15.124 -38.294 -1.092 -1.411 0.593 C2 H9T 2 H9T C3 C3 C 0 1 N N S 60.597 -15.714 -37.947 -1.727 -0.046 0.423 C3 H9T 3 H9T C4 C4 C 0 1 N N S 59.637 -15.810 -39.135 -0.936 0.854 -0.503 C4 H9T 4 H9T C5 C5 C 0 1 N N S 59.643 -14.482 -39.846 0.545 0.859 -0.194 C5 H9T 5 H9T C6 C6 C 0 1 N N R 61.005 -14.205 -40.495 1.185 -0.505 -0.396 C6 H9T 6 H9T O8 O1 O 0 1 N N N 59.249 -13.495 -38.875 0.732 1.276 1.160 O8 H9T 7 H9T O9 O2 O 0 1 N N N 58.293 -16.033 -38.699 -1.435 2.188 -0.385 O9 H9T 8 H9T O10 O3 O 0 1 N N N 60.775 -17.018 -37.414 -3.043 -0.213 -0.110 O10 H9T 9 H9T C7 C7 C 0 1 N N N 61.194 -12.710 -40.655 2.580 -0.496 0.233 C7 H9T 10 H9T O11 O4 O 0 1 N N N 62.411 -12.412 -41.350 3.414 0.428 -0.471 O11 H9T 11 H9T N1 N1 N 0 1 N N N 62.490 -16.202 -40.349 -0.696 -2.197 -0.573 N1 H9T 12 H9T H1 H1 H 0 1 N N N 63.066 -14.224 -39.898 0.944 -2.297 0.891 H1 H9T 13 H9T H2 H2 H 0 1 N N N 62.825 -15.224 -37.604 -1.472 -1.987 1.437 H2 H9T 14 H9T H3 H3 H 0 1 N N N 60.134 -15.067 -37.187 -1.801 0.432 1.399 H3 H9T 15 H9T H4 H4 H 0 1 N N N 59.970 -16.605 -39.818 -1.078 0.515 -1.529 H4 H9T 16 H9T H5 H5 H 0 1 N N N 58.890 -14.518 -40.647 1.039 1.574 -0.852 H5 H9T 17 H9T H6 H6 H 0 1 N N N 60.966 -14.633 -41.508 1.282 -0.695 -1.464 H6 H9T 18 H9T H7 H7 H 0 1 N N N 58.401 -13.726 -38.514 0.392 2.161 1.350 H7 H9T 19 H9T H8 H8 H 0 1 N N N 58.242 -16.865 -38.243 -0.979 2.829 -0.948 H8 H9T 20 H9T H9 H9 H 0 1 N N N 61.369 -16.980 -36.674 -3.518 0.617 -0.249 H9 H9T 21 H9T H10 H10 H 0 1 N N N 61.226 -12.244 -39.659 2.506 -0.195 1.278 H10 H9T 22 H9T H11 H11 H 0 1 N N N 60.346 -12.300 -41.224 3.012 -1.495 0.172 H11 H9T 23 H9T H12 H12 H 0 1 N N N 62.504 -11.471 -41.436 4.315 0.485 -0.126 H12 H9T 24 H9T H13 H13 H 0 1 N N N 61.824 -16.741 -40.864 -0.821 -1.669 -1.424 H13 H9T 25 # # 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 H9T O11 C7 SING N N 1 H9T C7 C6 SING N N 2 H9T C6 C5 SING N N 3 H9T C6 C1 SING N N 4 H9T N1 C1 SING N N 5 H9T C5 C4 SING N N 6 H9T C5 O8 SING N N 7 H9T C1 C2 SING N N 8 H9T C4 O9 SING N N 9 H9T C4 C3 SING N N 10 H9T C2 C3 SING N N 11 H9T C3 O10 SING N N 12 H9T C2 N1 SING N N 13 H9T C1 H1 SING N N 14 H9T C2 H2 SING N N 15 H9T C3 H3 SING N N 16 H9T C4 H4 SING N N 17 H9T C5 H5 SING N N 18 H9T C6 H6 SING N N 19 H9T O8 H7 SING N N 20 H9T O9 H8 SING N N 21 H9T O10 H9 SING N N 22 H9T C7 H10 SING N N 23 H9T C7 H11 SING N N 24 H9T O11 H12 SING N N 25 H9T N1 H13 SING N N 26 # # 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 H9T InChI InChI 1.03 "InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4-,5-,6-,7-/m0/s1" H9T InChIKey InChI 1.03 GPIFFOGPRPKRHS-CLYCCYFHSA-N H9T SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12" H9T SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12" H9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]1[C@H]2[C@H](N2)[C@@H]([C@H]([C@H]1O)O)O)O" H9T SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C2C(N2)C(C(C1O)O)O)O" # _pdbx_chem_comp_identifier.comp_id H9T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{S},2~{S},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H9T "Create component" 2018-12-03 EBI H9T "Initial release" 2019-10-09 RCSB ##