data_GNL # _chem_comp.id GNL _chem_comp.name "(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 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 2011-08-11 _chem_comp.pdbx_modified_date 2012-06-01 _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 219.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNL _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 3SUS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 GNL C1 C1 C 0 1 N N R -35.497 -18.958 -15.929 0.334 -0.521 -1.013 C1 GNL 1 GNL S1 S1 S 0 1 N N N -34.001 -20.015 -15.778 1.468 -1.623 -0.105 S1 GNL 2 GNL C2 C2 C 0 1 N N R -35.114 -17.951 -17.060 0.824 0.860 -0.606 C2 GNL 3 GNL N2 N2 N 0 1 N N N -34.299 -18.767 -18.016 2.223 0.770 -0.189 N2 GNL 4 GNL C3 C3 C 0 1 N N R -34.364 -16.683 -16.549 0.021 1.507 0.510 C3 GNL 5 GNL O3 O3 O 0 1 N N N -34.399 -15.627 -17.528 0.190 2.924 0.443 O3 GNL 6 GNL C4 C4 C 0 1 N N R -34.920 -16.151 -15.204 -1.465 1.181 0.410 C4 GNL 7 GNL O4 O4 O 0 1 N N N -36.266 -15.664 -15.380 -1.997 1.722 -0.801 O4 GNL 8 GNL C5 C5 C 0 1 N N R -34.912 -17.289 -14.173 -1.619 -0.345 0.408 C5 GNL 9 GNL O5 O5 O 0 1 N N N -35.804 -18.333 -14.673 -1.004 -0.842 -0.776 O5 GNL 10 GNL C6 C6 C 0 1 N N N -35.399 -16.875 -12.787 -3.103 -0.717 0.415 C6 GNL 11 GNL O6 O6 O 0 1 N N N -35.165 -17.944 -11.868 -3.239 -2.135 0.531 O6 GNL 12 GNL C7 C7 C 0 1 N N N -33.188 -19.396 -17.278 2.696 -0.371 0.145 C7 GNL 13 GNL C8 C8 C 0 1 N N N -32.503 -20.508 -18.062 4.088 -0.613 0.671 C8 GNL 14 GNL H1 H1 H 0 1 N N N -36.416 -19.507 -16.182 0.522 -0.649 -2.080 H1 GNL 15 GNL H2 H2 H 0 1 N N N -36.008 -17.520 -17.534 0.769 1.514 -1.477 H2 GNL 16 GNL H3 H3 H 0 1 N N N -33.324 -17.000 -16.381 0.396 1.151 1.469 H3 GNL 17 GNL HO3 HO3 H 0 1 N N N -33.936 -14.868 -17.193 -0.293 3.411 1.125 HO3 GNL 18 GNL H4 H4 H 0 1 N N N -34.288 -15.323 -14.851 -1.993 1.604 1.265 H4 GNL 19 GNL HO4 HO4 H 0 1 N N N -36.597 -15.340 -14.550 -2.941 1.550 -0.927 HO4 GNL 20 GNL H5 H5 H 0 1 N N N -33.870 -17.621 -14.055 -1.128 -0.767 1.285 H5 GNL 21 GNL H6 H6 H 0 1 N N N -34.852 -15.979 -12.457 -3.594 -0.235 1.261 H6 GNL 22 GNL H6A H6A H 0 1 N N N -36.475 -16.652 -12.826 -3.566 -0.382 -0.513 H6A GNL 23 GNL HO6 HO6 H 0 1 N N N -35.467 -17.691 -11.004 -4.156 -2.442 0.542 HO6 GNL 24 GNL H8 H8 H 0 1 N N N -32.649 -21.467 -17.543 4.220 -1.676 0.872 H8 GNL 25 GNL H8A H8A H 0 1 N N N -32.938 -20.567 -19.071 4.818 -0.290 -0.071 H8A GNL 26 GNL H8B H8B H 0 1 N N N -31.427 -20.293 -18.139 4.232 -0.048 1.592 H8B GNL 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 GNL C1 S1 SING N N 1 GNL C1 C2 SING N N 2 GNL C1 O5 SING N N 3 GNL S1 C7 SING N N 4 GNL C2 N2 SING N N 5 GNL C2 C3 SING N N 6 GNL N2 C7 DOUB N N 7 GNL C3 O3 SING N N 8 GNL C3 C4 SING N N 9 GNL C4 O4 SING N N 10 GNL C4 C5 SING N N 11 GNL C5 O5 SING N N 12 GNL C5 C6 SING N N 13 GNL C6 O6 SING N N 14 GNL C7 C8 SING N N 15 GNL C1 H1 SING N N 16 GNL C2 H2 SING N N 17 GNL C3 H3 SING N N 18 GNL O3 HO3 SING N N 19 GNL C4 H4 SING N N 20 GNL O4 HO4 SING N N 21 GNL C5 H5 SING N N 22 GNL C6 H6 SING N N 23 GNL C6 H6A SING N N 24 GNL O6 HO6 SING N N 25 GNL C8 H8 SING N N 26 GNL C8 H8A SING N N 27 GNL C8 H8B 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 GNL SMILES ACDLabs 12.01 "N1=C(SC2OC(C(O)C(O)C12)CO)C" GNL InChI InChI 1.03 "InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" GNL InChIKey InChI 1.03 DRHXTSWSUAJOJZ-JAJWTYFOSA-N GNL SMILES_CANONICAL CACTVS 3.370 "CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1" GNL SMILES CACTVS 3.370 "CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1" GNL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O" GNL SMILES "OpenEye OEToolkits" 1.7.2 "CC1=NC2C(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 GNL "SYSTEMATIC NAME" ACDLabs 12.01 "(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" GNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-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 GNL "Create component" 2011-08-11 PDBJ #