data_948 # _chem_comp.id 948 _chem_comp.name "(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-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 2017-04-17 _chem_comp.pdbx_modified_date 2017-08-04 _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 948 _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 5NPE _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 948 C1 C1 C 0 1 N N R 29.553 80.057 34.746 -1.261 -1.567 -0.154 C1 948 1 948 C2 C2 C 0 1 N N S 28.065 79.712 34.668 -1.861 -0.220 0.218 C2 948 2 948 C3 C3 C 0 1 N N S 27.373 80.291 35.928 -0.973 0.937 -0.192 C3 948 3 948 C4 C4 C 0 1 N N R 27.977 79.600 37.154 0.477 0.727 0.184 C4 948 4 948 C5 C5 C 0 1 N N R 29.482 79.923 37.381 1.099 -0.465 -0.512 C5 948 5 948 C6 C6 C 0 1 N N N 30.256 79.058 38.414 2.443 -0.777 0.149 C6 948 6 948 C7 C7 C 0 1 N N R 30.298 80.101 36.079 0.224 -1.700 -0.450 C7 948 7 948 N8 N1 N 0 1 N N N 30.454 78.943 35.190 -0.326 -2.156 0.824 N8 948 8 948 O2 O1 O 0 1 N N N 27.498 80.187 33.449 -3.129 -0.082 -0.427 O2 948 9 948 O3 O2 O 0 1 N N N 25.938 80.114 35.839 -1.446 2.127 0.441 O3 948 10 948 O4 O3 O 0 1 N N N 27.325 80.100 38.313 1.216 1.900 -0.162 O4 948 11 948 O6 O4 O 0 1 N N N 29.985 77.673 38.302 3.345 0.309 -0.068 O6 948 12 948 H1 H1 H 0 1 N N N 29.938 80.717 33.954 -1.937 -2.247 -0.672 H1 948 13 948 H2 H2 H 0 1 N N N 27.970 78.617 34.709 -2.009 -0.185 1.298 H2 948 14 948 H3 H3 H 0 1 N N N 27.607 81.364 35.985 -1.041 1.065 -1.273 H3 948 15 948 H4 H4 H 0 1 N N N 27.849 78.511 37.064 0.542 0.578 1.261 H4 948 16 948 H5 H5 H 0 1 N N N 29.473 80.927 37.829 1.273 -0.211 -1.558 H5 948 17 948 H6 H6 H 0 1 N N N 31.334 79.216 38.263 2.296 -0.919 1.220 H6 948 18 948 H7 H7 H 0 1 N N N 29.975 79.388 39.425 2.858 -1.687 -0.285 H7 948 19 948 H8 H8 H 0 1 N N N 31.141 80.806 36.138 0.502 -2.489 -1.148 H8 948 20 948 H9 H9 H 0 1 N N N 30.060 78.062 35.451 -0.116 -1.503 1.564 H9 948 21 948 H11 H11 H 0 1 N N N 26.575 79.963 33.420 -3.577 0.753 -0.239 H11 948 22 948 H12 H12 H 0 1 N N N 25.525 80.472 36.616 -0.930 2.917 0.229 H12 948 23 948 H13 H13 H 0 1 N N N 27.687 79.682 39.086 0.913 2.702 0.284 H13 948 24 948 H14 H14 H 0 1 N N N 30.484 77.198 38.956 4.219 0.180 0.325 H14 948 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 948 O2 C2 SING N N 1 948 C2 C1 SING N N 2 948 C2 C3 SING N N 3 948 C1 N8 SING N N 4 948 C1 C7 SING N N 5 948 N8 C7 SING N N 6 948 O3 C3 SING N N 7 948 C3 C4 SING N N 8 948 C7 C5 SING N N 9 948 C4 C5 SING N N 10 948 C4 O4 SING N N 11 948 C5 C6 SING N N 12 948 O6 C6 SING N N 13 948 C1 H1 SING N N 14 948 C2 H2 SING N N 15 948 C3 H3 SING N N 16 948 C4 H4 SING N N 17 948 C5 H5 SING N N 18 948 C6 H6 SING N N 19 948 C6 H7 SING N N 20 948 C7 H8 SING N N 21 948 N8 H9 SING N N 22 948 O2 H11 SING N N 23 948 O3 H12 SING N N 24 948 O4 H13 SING N N 25 948 O6 H14 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 948 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" 948 InChIKey InChI 1.03 GPIFFOGPRPKRHS-DRYVTRLFSA-N 948 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2N[C@H]12" 948 SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12" 948 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" 948 SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C2C(N2)C(C(C1O)O)O)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 948 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-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 948 "Create component" 2017-04-17 EBI 948 "Initial release" 2017-08-09 RCSB #