data_2J4 # _chem_comp.id 2J4 _chem_comp.name "(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-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 ? _chem_comp.formula "C7 H12 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-13 _chem_comp.pdbx_modified_date 2016-01-22 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 220.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2J4 _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 2VW3 _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 2J4 O6 O6 O 0 1 N N N 4.613 -12.766 0.612 3.213 2.179 0.363 O6 2J4 1 2J4 C6 C6 C 0 1 N N N 4.118 -11.653 1.334 3.102 0.786 0.063 C6 2J4 2 2J4 C5 C5 C 0 1 N N R 5.271 -11.152 2.243 1.633 0.363 0.144 C5 2J4 3 2J4 O5 O5 O 0 1 N N N 5.475 -12.168 3.221 0.885 1.025 -0.870 O5 2J4 4 2J4 C4 C4 C 0 1 N N S 6.640 -10.839 1.541 1.514 -1.147 -0.095 C4 2J4 5 2J4 O4 O4 O 0 1 N N N 6.455 -9.796 0.607 2.329 -1.851 0.844 O4 2J4 6 2J4 C3 C3 C 0 1 N N R 7.626 -10.324 2.612 0.054 -1.543 0.093 C3 2J4 7 2J4 O3 O3 O 0 1 N N N 8.900 -9.980 2.059 -0.090 -2.936 -0.192 O3 2J4 8 2J4 C2 C2 C 0 1 N N R 7.762 -11.358 3.777 -0.874 -0.754 -0.815 C2 2J4 9 2J4 C1 C1 C 0 1 N N R 6.376 -11.927 4.276 -0.465 0.698 -1.020 C1 2J4 10 2J4 S1 S1 S 0 1 N N N 5.932 -10.821 5.603 -1.510 1.566 0.199 S1 2J4 11 2J4 N2 N2 N 0 1 N N N 8.316 -10.801 5.034 -2.227 -0.797 -0.264 N2 2J4 12 2J4 C7 C7 C 0 1 N N N 7.526 -10.417 6.063 -2.726 0.274 0.259 C7 2J4 13 2J4 N1 N1 N 0 1 N N N 8.005 -9.772 7.270 -3.994 0.394 0.777 N1 2J4 14 2J4 H6 H6 H 0 1 N N N 4.724 -12.528 -0.301 4.119 2.517 0.331 H6 2J4 15 2J4 H6C1 1H6C H 0 0 N N N 3.805 -10.858 0.642 3.478 0.600 -0.942 H6C1 2J4 16 2J4 H6C2 2H6C H 0 0 N N N 3.241 -11.935 1.935 3.685 0.212 0.782 H6C2 2J4 17 2J4 H5 H5 H 0 1 N N N 4.955 -10.179 2.646 1.230 0.616 1.125 H5 2J4 18 2J4 H4 H4 H 0 1 N N N 7.018 -11.744 1.044 1.832 -1.386 -1.110 H4 2J4 19 2J4 H1 H1 H 0 1 N N N 6.390 -12.949 4.682 -0.788 1.010 -2.013 H1 2J4 20 2J4 HA HA H 0 1 N N N 6.413 -8.964 1.064 3.269 -1.629 0.791 HA 2J4 21 2J4 H3 H3 H 0 1 N N N 7.208 -9.394 3.025 -0.231 -1.363 1.130 H3 2J4 22 2J4 HB HB H 0 1 N N N 8.826 -9.904 1.115 0.442 -3.511 0.375 HB 2J4 23 2J4 H2 H2 H 0 1 N N N 8.418 -12.109 3.312 -0.899 -1.243 -1.789 H2 2J4 24 2J4 H1N H1N H 0 1 N N N 7.181 -9.613 7.814 -4.287 1.240 1.150 H1N 2J4 25 2J4 H2N H2N H 0 1 N N N 8.948 -9.539 7.506 -4.595 -0.367 0.769 H2N 2J4 26 # 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 2J4 O6 C6 SING N N 1 2J4 C6 C5 SING N N 2 2J4 C5 O5 SING N N 3 2J4 C5 C4 SING N N 4 2J4 O5 C1 SING N N 5 2J4 C4 O4 SING N N 6 2J4 C4 C3 SING N N 7 2J4 C3 O3 SING N N 8 2J4 C3 C2 SING N N 9 2J4 C2 C1 SING N N 10 2J4 C2 N2 SING N N 11 2J4 C1 S1 SING N N 12 2J4 S1 C7 SING N N 13 2J4 N2 C7 DOUB N N 14 2J4 N1 C7 SING N N 15 2J4 O6 H6 SING N N 16 2J4 C6 H6C1 SING N N 17 2J4 C6 H6C2 SING N N 18 2J4 C5 H5 SING N N 19 2J4 C4 H4 SING N N 20 2J4 C1 H1 SING N N 21 2J4 O4 HA SING N N 22 2J4 C3 H3 SING N N 23 2J4 O3 HB SING N N 24 2J4 C2 H2 SING N N 25 2J4 N1 H1N SING N N 26 2J4 N1 H2N SING N N 27 # 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 2J4 SMILES ACDLabs 10.04 "N1=C(SC2OC(C(O)C(O)C12)CO)N" 2J4 SMILES_CANONICAL CACTVS 3.341 "NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1" 2J4 SMILES CACTVS 3.341 "NC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1" 2J4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)SC(=N2)N)O)O)O" 2J4 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C2C(O1)SC(=N2)N)O)O)O" 2J4 InChI InChI 1.03 "InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1" 2J4 InChIKey InChI 1.03 PUFNZEXJKQHIQN-QZABAPFNSA-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 2J4 "SYSTEMATIC NAME" ACDLabs 10.04 "(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" 2J4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-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 2J4 "Create component" 2008-06-13 EBI 2J4 "Modify descriptor" 2011-06-04 RCSB 2J4 "Initial release" 2016-01-27 RCSB #