data_6DJ # _chem_comp.id 6DJ _chem_comp.name "(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-26 _chem_comp.pdbx_modified_date 2014-04-11 _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 260.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DJ _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 3WF0 _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 6DJ O2 O2 O 0 1 N N N -2.452 -6.597 4.132 -2.931 2.701 0.465 O2 6DJ 1 6DJ C2 C2 C 0 1 N N S -3.363 -6.511 5.238 -2.251 1.504 0.082 C2 6DJ 2 6DJ C3 C3 C 0 1 N N R -2.584 -6.495 6.555 -3.264 0.368 -0.061 C3 6DJ 3 6DJ O3 O3 O 0 1 N N N -1.864 -5.244 6.637 -4.267 0.742 -1.008 O3 6DJ 4 6DJ C1 C1 C 0 1 N N N -4.316 -7.704 5.123 -1.215 1.142 1.151 C1 6DJ 5 6DJ N5 N5 N 0 1 N N N -5.133 -7.670 6.323 -0.650 -0.186 0.794 N5 6DJ 6 6DJ C5 C5 C 0 1 N N S -4.362 -8.032 7.525 -1.520 -1.321 0.502 C5 6DJ 7 6DJ C4 C4 C 0 1 N N S -3.485 -6.778 7.764 -2.558 -0.903 -0.543 C4 6DJ 8 6DJ O4 O4 O 0 1 N N N -4.324 -5.647 8.004 -1.905 -0.644 -1.788 O4 6DJ 9 6DJ S6 S6 S 0 1 N N N -6.914 -7.547 8.076 0.999 -2.060 0.153 S6 6DJ 10 6DJ C6 C6 C 0 1 N N N -5.405 -8.290 8.633 -0.748 -2.550 0.031 C6 6DJ 11 6DJ C7 C7 C 0 1 N N N -6.429 -7.375 6.476 0.696 -0.415 0.715 C7 6DJ 12 6DJ N8 N8 N 0 1 N N N -7.161 -7.036 5.502 1.621 0.455 1.012 N8 6DJ 13 6DJ C9 C9 C 0 1 N N N -8.596 -6.750 5.494 3.035 0.093 0.888 C9 6DJ 14 6DJ C10 C10 C 0 1 N N N -9.208 -8.146 5.173 3.686 0.946 -0.203 C10 6DJ 15 6DJ C11 C11 C 0 1 N N N -10.741 -8.150 5.123 5.163 0.568 -0.333 C11 6DJ 16 6DJ C12 C12 C 0 1 N N N -11.364 -9.459 5.586 5.814 1.421 -1.423 C12 6DJ 17 6DJ H1 H1 H 0 1 N N N -1.841 -5.871 4.167 -2.350 3.466 0.575 H1 6DJ 18 6DJ H2 H2 H 0 1 N N N -3.951 -5.584 5.167 -1.748 1.663 -0.872 H2 6DJ 19 6DJ H3 H3 H 0 1 N N N -1.847 -7.310 6.504 -3.732 0.176 0.905 H3 6DJ 20 6DJ H4 H4 H 0 1 N N N -1.372 -5.214 7.449 -4.761 1.536 -0.765 H4 6DJ 21 6DJ H5 H5 H 0 1 N N N -4.946 -7.607 4.227 -0.422 1.890 1.166 H5 6DJ 22 6DJ H6 H6 H 0 1 N N N -3.748 -8.645 5.072 -1.694 1.090 2.129 H6 6DJ 23 6DJ H7 H7 H 0 1 N N N -3.736 -8.921 7.360 -2.047 -1.591 1.417 H7 6DJ 24 6DJ H8 H8 H 0 1 N N N -2.846 -6.964 8.640 -3.289 -1.701 -0.671 H8 6DJ 25 6DJ H9 H9 H 0 1 N N N -4.883 -5.820 8.752 -2.503 -0.366 -2.495 H9 6DJ 26 6DJ H10 H10 H 0 1 N N N -5.544 -9.371 8.781 -0.952 -3.400 0.682 H10 6DJ 27 6DJ H11 H11 H 0 1 N N N -5.079 -7.830 9.578 -1.006 -2.789 -1.001 H11 6DJ 28 6DJ H12 H12 H 0 1 N N N -8.852 -6.014 4.717 3.540 0.269 1.837 H12 6DJ 29 6DJ H13 H13 H 0 1 N N N -8.935 -6.382 6.474 3.118 -0.961 0.622 H13 6DJ 30 6DJ H14 H14 H 0 1 N N N -8.884 -8.854 5.950 3.181 0.770 -1.152 H14 6DJ 31 6DJ H15 H15 H 0 1 N N N -8.828 -8.475 4.195 3.603 2.000 0.063 H15 6DJ 32 6DJ H16 H16 H 0 1 N N N -11.112 -7.341 5.769 5.668 0.744 0.617 H16 6DJ 33 6DJ H17 H17 H 0 1 N N N -11.055 -7.964 4.085 5.246 -0.486 -0.598 H17 6DJ 34 6DJ H18 H18 H 0 1 N N N -12.460 -9.387 5.523 5.309 1.245 -2.372 H18 6DJ 35 6DJ H19 H19 H 0 1 N N N -11.013 -10.280 4.943 5.731 2.475 -1.157 H19 6DJ 36 6DJ H20 H20 H 0 1 N N N -11.069 -9.657 6.627 6.866 1.152 -1.515 H20 6DJ 37 # 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 6DJ O2 C2 SING N N 1 6DJ C11 C10 SING N N 2 6DJ C11 C12 SING N N 3 6DJ C1 C2 SING N N 4 6DJ C1 N5 SING N N 5 6DJ C10 C9 SING N N 6 6DJ C2 C3 SING N N 7 6DJ C9 N8 SING N N 8 6DJ N8 C7 DOUB N N 9 6DJ N5 C7 SING N N 10 6DJ N5 C5 SING N N 11 6DJ C7 S6 SING N N 12 6DJ C3 O3 SING N N 13 6DJ C3 C4 SING N N 14 6DJ C5 C4 SING N N 15 6DJ C5 C6 SING N N 16 6DJ C4 O4 SING N N 17 6DJ S6 C6 SING N N 18 6DJ O2 H1 SING N N 19 6DJ C2 H2 SING N N 20 6DJ C3 H3 SING N N 21 6DJ O3 H4 SING N N 22 6DJ C1 H5 SING N N 23 6DJ C1 H6 SING N N 24 6DJ C5 H7 SING N N 25 6DJ C4 H8 SING N N 26 6DJ O4 H9 SING N N 27 6DJ C6 H10 SING N N 28 6DJ C6 H11 SING N N 29 6DJ C9 H12 SING N N 30 6DJ C9 H13 SING N N 31 6DJ C10 H14 SING N N 32 6DJ C10 H15 SING N N 33 6DJ C11 H16 SING N N 34 6DJ C11 H17 SING N N 35 6DJ C12 H18 SING N N 36 6DJ C12 H19 SING N N 37 6DJ C12 H20 SING N N 38 # 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 6DJ SMILES ACDLabs 12.01 "N(=C1\SCC2N1CC(O)C(O)C2O)\CCCC" 6DJ InChI InChI 1.03 "InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1" 6DJ InChIKey InChI 1.03 JBCYQOOELVARNJ-XUYWLAQHSA-N 6DJ SMILES_CANONICAL CACTVS 3.385 "CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12" 6DJ SMILES CACTVS 3.385 "CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)CN12" 6DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC/N=C\1/N2C[C@@H]([C@H]([C@H]([C@H]2CS1)O)O)O" 6DJ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCN=C1N2CC(C(C(C2CS1)O)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 6DJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol" 6DJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3Z,6S,7R,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6DJ "Create component" 2013-07-26 PDBJ 6DJ "Initial release" 2014-04-16 RCSB #