data_G63 # _chem_comp.id G63 _chem_comp.name " mannose-alpha-1,3-2-aminodeoxymannojirimycin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-15 _chem_comp.pdbx_modified_date 2018-03-16 _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 162.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G63 _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 6FAM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 G63 O3 O1 O 0 1 N N N 3.008 23.027 6.171 -2.504 -1.222 0.038 O3 G63 1 G63 C3 C1 C 0 1 N N R 3.415 23.059 4.785 -1.393 -0.467 0.524 C3 G63 2 G63 C2 C2 C 0 1 N N R 4.907 23.351 4.803 -1.636 1.023 0.268 C2 G63 3 G63 N2 N1 N 0 1 N N N 5.156 24.645 5.501 -1.847 1.246 -1.168 N2 G63 4 G63 C4 C3 C 0 1 N N R 2.641 24.168 4.082 -0.120 -0.901 -0.207 C4 G63 5 G63 O4 O2 O 0 1 N N N 1.251 23.788 4.083 0.145 -2.277 0.073 O4 G63 6 G63 C5 C4 C 0 1 N N R 3.112 24.388 2.644 1.055 -0.047 0.274 C5 G63 7 G63 C6 C5 C 0 1 N N N 2.530 25.640 1.982 2.326 -0.464 -0.469 C6 G63 8 G63 O6 O3 O 0 1 N N N 2.842 26.823 2.764 3.444 0.250 0.062 O6 G63 9 G63 N7 N2 N 0 1 N N N 4.585 24.572 2.720 0.775 1.369 0.006 N7 G63 10 G63 C1 C6 C 0 1 N N N 5.362 23.491 3.386 -0.417 1.821 0.735 C1 G63 11 G63 H1 H1 H 0 1 N N N 3.482 22.340 6.625 -3.347 -0.995 0.455 H1 G63 12 G63 H2 H2 H 0 1 N N N 3.224 22.094 4.292 -1.276 -0.638 1.594 H2 G63 13 G63 H3 H3 H 0 1 N N N 5.447 22.533 5.302 -2.518 1.348 0.820 H3 G63 14 G63 H4 H4 H 0 1 N N N 4.858 24.574 6.453 -2.010 2.222 -1.363 H4 G63 15 G63 H5 H5 H 0 1 N N N 6.133 24.856 5.473 -1.070 0.894 -1.707 H5 G63 16 G63 H7 H7 H 0 1 N N N 2.774 25.104 4.644 -0.253 -0.767 -1.280 H7 G63 17 G63 H8 H8 H 0 1 N N N 0.960 23.652 4.977 -0.561 -2.878 -0.203 H8 G63 18 G63 H9 H9 H 0 1 N N N 2.870 23.503 2.037 1.196 -0.193 1.345 H9 G63 19 G63 H10 H10 H 0 1 N N N 2.959 25.749 0.975 2.486 -1.535 -0.343 H10 G63 20 G63 H11 H11 H 0 1 N N N 1.438 25.534 1.906 2.219 -0.235 -1.529 H11 G63 21 G63 H12 H12 H 0 1 N N N 2.474 27.589 2.340 4.286 0.035 -0.363 H12 G63 22 G63 H13 H13 H 0 1 N N N 4.928 24.659 1.785 1.574 1.944 0.227 H13 G63 23 G63 H15 H15 H 0 1 N N N 5.201 22.542 2.854 -0.581 2.882 0.541 H15 G63 24 G63 H16 H16 H 0 1 N N N 6.432 23.744 3.368 -0.269 1.667 1.804 H16 G63 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 G63 C6 C5 SING N N 1 G63 C6 O6 SING N N 2 G63 C5 N7 SING N N 3 G63 C5 C4 SING N N 4 G63 N7 C1 SING N N 5 G63 C1 C2 SING N N 6 G63 C4 O4 SING N N 7 G63 C4 C3 SING N N 8 G63 C3 C2 SING N N 9 G63 C3 O3 SING N N 10 G63 C2 N2 SING N N 11 G63 O3 H1 SING N N 12 G63 C3 H2 SING N N 13 G63 C2 H3 SING N N 14 G63 N2 H4 SING N N 15 G63 N2 H5 SING N N 16 G63 C4 H7 SING N N 17 G63 O4 H8 SING N N 18 G63 C5 H9 SING N N 19 G63 C6 H10 SING N N 20 G63 C6 H11 SING N N 21 G63 O6 H12 SING N N 22 G63 N7 H13 SING N N 23 G63 C1 H15 SING N N 24 G63 C1 H16 SING N N 25 # 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 G63 InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6-/m1/s1" G63 InChIKey InChI 1.03 GFTGLZPGRKFGDU-KVTDHHQDSA-N G63 SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O" G63 SMILES CACTVS 3.385 "N[CH]1CN[CH](CO)[CH](O)[CH]1O" G63 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)N" G63 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(N1)CO)O)O)N" # 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 G63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{R},5~{R})-5-azanyl-2-(hydroxymethyl)piperidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G63 "Create component" 2017-12-15 RCSB G63 "Initial release" 2018-03-21 RCSB #