data_NGW # _chem_comp.id NGW _chem_comp.name "(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 221.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGW _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 4AZ5 _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 NGW O4 O4 O 0 1 N N N 14.368 30.806 26.080 2.030 1.934 -0.956 O4 NGW 1 NGW C4 C4 C 0 1 N N S 15.318 29.814 25.709 1.355 1.206 0.071 C4 NGW 2 NGW C3 C3 C 0 1 N N R 14.936 29.245 24.349 -0.154 1.419 -0.054 C3 NGW 3 NGW C5 C5 C 0 1 N N R 16.718 30.487 25.609 1.643 -0.292 -0.082 C5 NGW 4 NGW O3 O3 O 0 1 N N N 13.705 28.515 24.469 -0.449 2.809 0.092 O3 NGW 5 NGW C2 C2 C 0 1 N N R 16.026 28.239 23.943 -0.895 0.627 1.028 C2 NGW 6 NGW N2 N2 N 0 1 N N N 15.927 27.829 22.527 -2.330 0.615 0.648 N2 NGW 7 NGW C1 C1 C 0 1 N N R 17.492 28.771 24.072 -0.431 -0.848 1.019 C1 NGW 8 NGW C7 C7 C 0 1 N N S 16.334 28.953 21.668 -2.531 -0.185 -0.585 C7 NGW 9 NGW C8 C8 C 0 1 N N N 16.700 28.504 20.253 -3.914 -0.841 -0.577 C8 NGW 10 NGW S1 S1 S 0 1 N N N 17.656 29.798 22.556 -1.215 -1.463 -0.518 S1 NGW 11 NGW O5 O5 O 0 1 N N N 17.718 29.525 25.262 0.970 -0.985 0.968 O5 NGW 12 NGW C6 C6 C 0 1 N N N 17.252 31.169 26.891 3.150 -0.540 0.018 C6 NGW 13 NGW O6 O6 O 0 1 N N N 17.233 30.229 27.973 3.424 -1.919 -0.241 O6 NGW 14 NGW H4 H4 H 0 1 N N N 14.600 31.166 26.928 2.993 1.843 -0.935 H4 NGW 15 NGW HA HA H 0 1 N N N 15.357 29.004 26.452 1.694 1.548 1.048 HA NGW 16 NGW H3 H3 H 0 1 N N N 14.862 30.049 23.602 -0.486 1.080 -1.036 H3 NGW 17 NGW H5 H5 H 0 1 N N N 16.663 31.252 24.821 1.276 -0.641 -1.048 H5 NGW 18 NGW HB HB H 0 1 N N N 13.464 28.159 23.622 -0.024 3.373 -0.569 HB NGW 19 NGW H2 H2 H 0 1 N N N 15.930 27.349 24.583 -0.755 1.082 2.009 H2 NGW 20 NGW HC HC H 0 1 N N N 16.529 27.047 22.362 -2.901 0.266 1.403 HC NGW 21 NGW H1 H1 H 0 1 N N N 18.203 27.938 23.972 -0.825 -1.369 1.891 H1 NGW 22 NGW H6 H6 H 0 1 N N N 17.561 30.646 28.761 4.362 -2.149 -0.195 H6 NGW 23 NGW H7 H7 H 0 1 N N N 15.509 29.678 21.603 -2.412 0.441 -1.469 H7 NGW 24 NGW H81C H81C H 0 0 N N N 16.996 29.379 19.655 -4.681 -0.069 -0.526 H81C NGW 25 NGW H82C H82C H 0 0 N N N 17.537 27.792 20.299 -4.044 -1.424 -1.488 H82C NGW 26 NGW H83C H83C H 0 0 N N N 15.831 28.018 19.786 -4.000 -1.496 0.290 H83C NGW 27 NGW H61C H61C H 0 0 N N N 18.283 31.513 26.722 3.669 0.077 -0.715 H61C NGW 28 NGW H62C H62C H 0 0 N N N 16.615 32.030 27.141 3.495 -0.283 1.019 H62C NGW 29 # 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 NGW O4 C4 SING N N 1 NGW C4 C3 SING N N 2 NGW C4 C5 SING N N 3 NGW C3 O3 SING N N 4 NGW C3 C2 SING N N 5 NGW C2 N2 SING N N 6 NGW C2 C1 SING N N 7 NGW N2 C7 SING N N 8 NGW C7 C8 SING N N 9 NGW C7 S1 SING N N 10 NGW S1 C1 SING N N 11 NGW C1 O5 SING N N 12 NGW O5 C5 SING N N 13 NGW C5 C6 SING N N 14 NGW O6 C6 SING N N 15 NGW O4 H4 SING N N 16 NGW C4 HA SING N N 17 NGW C3 H3 SING N N 18 NGW C5 H5 SING N N 19 NGW O3 HB SING N N 20 NGW C2 H2 SING N N 21 NGW N2 HC SING N N 22 NGW C1 H1 SING N N 23 NGW C7 H7 SING N N 24 NGW C8 H81C SING N N 25 NGW C8 H82C SING N N 26 NGW C8 H83C SING N N 27 NGW C6 H61C SING N N 28 NGW C6 H62C SING N N 29 NGW O6 H6 SING N N 30 # 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 NGW SMILES ACDLabs 12.01 "O1C(C(O)C(O)C2NC(SC12)C)CO" NGW InChI InChI 1.03 "InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1" NGW InChIKey InChI 1.03 XWPUWEBFKDEDIF-GUHFPMLUSA-N NGW SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1" NGW SMILES CACTVS 3.385 "C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1" NGW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O" NGW SMILES "OpenEye OEToolkits" 1.9.2 "CC1NC2C(C(C(OC2S1)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 NGW "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" NGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-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 NGW "Create component" 2012-06-22 EBI NGW "Create component" 2012-06-25 EBI NGW "Initial release" 2013-07-10 RCSB NGW "Modify descriptor" 2014-09-05 RCSB #