data_DZX # _chem_comp.id DZX _chem_comp.name DEOXY-GALACTO-NOEUROSTEGINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2015-03-20 _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 173.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZX _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 4UFL _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 DZX O1 O1 O 0 1 N N N 80.753 88.108 16.932 3.200 0.753 -0.275 O1 DZX 1 DZX C6 C6 C 0 1 N N N 80.043 87.745 18.086 2.394 -0.369 0.092 C6 DZX 2 DZX C5 C5 C 0 1 N N R 79.048 88.896 18.390 1.049 -0.290 -0.632 C5 DZX 3 DZX C4 C4 C 0 1 N N S 78.798 89.142 19.910 0.276 0.939 -0.145 C4 DZX 4 DZX O5 O5 O 0 1 N N N 78.869 87.894 20.528 0.180 0.905 1.281 O5 DZX 5 DZX C3 C3 C 0 1 N N R 77.450 89.800 20.303 -1.131 0.939 -0.750 C3 DZX 6 DZX O7 O7 O 0 1 N N N 77.170 89.335 21.595 -1.896 2.004 -0.184 O7 DZX 7 DZX C2 C2 C 0 1 N N S 76.305 89.437 19.316 -1.808 -0.405 -0.436 C2 DZX 8 DZX C7 C7 C 0 1 N N N 76.110 87.914 19.254 -1.599 -0.699 1.067 C7 DZX 9 DZX C8 C8 C 0 1 N N N 76.985 87.424 18.097 -0.257 -1.456 1.140 C8 DZX 10 DZX C1 C1 C 0 1 N N R 77.715 88.690 17.624 0.224 -1.550 -0.326 C1 DZX 11 DZX N1 N1 N 0 1 N N N 76.701 89.739 17.936 -1.026 -1.465 -1.127 N1 DZX 12 DZX H1 H1 H 0 1 N N N 81.375 87.424 16.714 4.069 0.768 0.148 H1 DZX 13 DZX H61C H61C H 0 0 N N N 79.494 86.808 17.912 2.905 -1.290 -0.190 H61C DZX 14 DZX H62C H62C H 0 0 N N N 80.736 87.613 18.930 2.228 -0.361 1.169 H62C DZX 15 DZX H5 H5 H 0 1 N N N 79.500 89.817 17.994 1.216 -0.213 -1.707 H5 DZX 16 DZX H4 H4 H 0 1 N N N 79.607 89.788 20.281 0.802 1.843 -0.451 H4 DZX 17 DZX HA HA H 0 1 N N N 77.906 88.638 16.542 0.786 -2.465 -0.517 HA DZX 18 DZX HB HB H 0 1 N N N 78.722 87.993 21.461 -0.299 1.655 1.661 HB DZX 19 DZX H3 H3 H 0 1 N N N 77.579 90.892 20.303 -1.063 1.072 -1.830 H3 DZX 20 DZX H7 H7 H 0 1 N N N 76.348 89.706 21.895 -1.521 2.882 -0.336 H7 DZX 21 DZX H2 H2 H 0 1 N N N 75.370 89.944 19.599 -2.861 -0.409 -0.715 H2 DZX 22 DZX H71C H71C H 0 0 N N N 76.429 87.449 20.198 -1.541 0.232 1.632 H71C DZX 23 DZX H72C H72C H 0 0 N N N 75.054 87.671 19.064 -2.408 -1.324 1.447 H72C DZX 24 DZX HC HC H 0 1 N N N 75.918 89.674 17.318 -1.521 -2.343 -1.119 HC DZX 25 DZX H81C H81C H 0 0 N N N 77.702 86.665 18.443 0.461 -0.897 1.740 H81C DZX 26 DZX H82C H82C H 0 0 N N N 76.367 87.004 17.290 -0.405 -2.453 1.556 H82C DZX 27 # 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 DZX O1 C6 SING N N 1 DZX C6 C5 SING N N 2 DZX C5 C4 SING N N 3 DZX C5 C1 SING N N 4 DZX C4 O5 SING N N 5 DZX C4 C3 SING N N 6 DZX C3 O7 SING N N 7 DZX C3 C2 SING N N 8 DZX C2 C7 SING N N 9 DZX C2 N1 SING N N 10 DZX C7 C8 SING N N 11 DZX C8 C1 SING N N 12 DZX C1 N1 SING N N 13 DZX O1 H1 SING N N 14 DZX C6 H61C SING N N 15 DZX C6 H62C SING N N 16 DZX C5 H5 SING N N 17 DZX C4 H4 SING N N 18 DZX C1 HA SING N N 19 DZX O5 HB SING N N 20 DZX C3 H3 SING N N 21 DZX O7 H7 SING N N 22 DZX C2 H2 SING N N 23 DZX C7 H71C SING N N 24 DZX C7 H72C SING N N 25 DZX N1 HC SING N N 26 DZX C8 H81C SING N N 27 DZX C8 H82C 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 DZX InChI InChI 1.03 "InChI=1S/C8H15NO3/c10-3-4-5-1-2-6(9-5)8(12)7(4)11/h4-12H,1-3H2/t4-,5+,6-,7-,8+/m0/s1" DZX InChIKey InChI 1.03 GQKYZJDPLYFSSX-GWVFRZDISA-N DZX SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2" DZX SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH]2CC[CH]1N2" DZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@H]2[C@H]([C@H]([C@H]([C@@H]1N2)CO)O)O" DZX SMILES "OpenEye OEToolkits" 1.7.6 "C1CC2C(C(C(C1N2)CO)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 DZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2R,3S,4R,5S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-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 DZX "Create component" 2015-03-17 EBI DZX "Initial release" 2015-03-25 RCSB #