data_MIF # _chem_comp.id MIF _chem_comp.name "(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-15 _chem_comp.pdbx_modified_date 2014-08-01 _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 264.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIF _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 4CTM _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 MIF C2 C2 C 0 1 N N R 33.842 23.097 26.335 0.029 -1.398 -0.621 C2 MIF 1 MIF O2 O2 O 0 1 N N N 33.932 24.528 26.185 -0.892 -2.398 -0.182 O2 MIF 2 MIF C3 C3 C 0 1 N N S 32.649 22.529 25.545 1.356 -1.559 0.130 C3 MIF 3 MIF O3 O3 O 0 1 N N N 32.942 22.628 24.147 1.948 -2.814 -0.209 O3 MIF 4 MIF C4 C4 C 0 1 N N S 32.418 21.054 25.874 2.298 -0.421 -0.274 C4 MIF 5 MIF C1 C1 C 0 1 N N R 33.787 22.745 27.834 -0.546 -0.014 -0.334 C1 MIF 6 MIF O4 O4 O 0 1 N N N 31.225 20.613 25.218 3.517 -0.525 0.465 O4 MIF 7 MIF C5 C5 C 0 1 N N R 32.302 20.847 27.391 1.629 0.922 0.030 C5 MIF 8 MIF C6 C6 C 0 1 N N N 32.112 19.384 27.763 2.546 2.062 -0.417 C6 MIF 9 MIF O6 O6 O 0 1 N N N 33.178 18.646 27.158 1.975 3.313 -0.029 O6 MIF 10 MIF O5 O5 O 0 1 N N N 33.499 21.342 28.029 0.387 1.004 -0.676 O5 MIF 11 MIF N2 N2 N 0 1 N N N 35.362 24.656 30.784 -4.374 0.650 0.222 N2 MIF 12 MIF C8 C8 C 0 1 N N N 34.679 24.078 29.803 -3.090 0.432 0.192 C8 MIF 13 MIF S1 S1 S 0 1 N N N 35.376 23.086 28.654 -2.095 0.220 -1.261 S1 MIF 14 MIF N1 N1 N 0 1 N N N 33.364 24.217 29.629 -2.259 0.325 1.278 N1 MIF 15 MIF C7 C7 C 0 1 N N N 32.876 23.561 28.561 -0.965 0.101 1.108 C7 MIF 16 MIF O7 O7 O 0 1 N N N 31.673 23.635 28.305 -0.187 -0.003 2.032 O7 MIF 17 MIF H1 H1 H 0 1 N N N 32.790 24.762 30.240 -2.620 0.413 2.173 H1 MIF 18 MIF H21 H21 H 0 1 N N N 36.335 24.426 30.749 -4.875 0.710 -0.606 H21 MIF 19 MIF H2 H2 H 0 1 N N N 34.755 22.642 25.924 0.202 -1.506 -1.692 H2 MIF 20 MIF H5 H5 H 0 1 N N N 31.432 21.415 27.752 1.446 1.002 1.101 H5 MIF 21 MIF H61C H61C H 0 0 N N N 32.147 19.267 28.856 3.524 1.947 0.051 H61C MIF 22 MIF H62C H62C H 0 0 N N N 31.144 19.023 27.386 2.658 2.035 -1.501 H62C MIF 23 MIF H4 H4 H 0 1 N N N 33.280 20.476 25.509 2.512 -0.488 -1.341 H4 MIF 24 MIF H6 H6 H 0 1 N N N 33.088 17.725 27.372 2.505 4.082 -0.281 H6 MIF 25 MIF HA HA H 0 1 N N N 31.310 20.747 24.281 4.162 0.165 0.258 HA MIF 26 MIF H3 H3 H 0 1 N N N 31.744 23.103 25.794 1.174 -1.519 1.204 H3 MIF 27 MIF HB HB H 0 1 N N N 33.090 23.538 23.918 2.792 -2.983 0.232 HB MIF 28 MIF HC HC H 0 1 N N N 33.966 24.749 25.262 -0.590 -3.304 -0.332 HC MIF 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 MIF O7 C7 DOUB N N 1 MIF C7 N1 SING N N 2 MIF C7 C1 SING N N 3 MIF N1 C8 SING N N 4 MIF C8 N2 DOUB N N 5 MIF C8 S1 SING N N 6 MIF S1 C1 SING N N 7 MIF C1 O5 SING N N 8 MIF C1 C2 SING N N 9 MIF O5 C5 SING N N 10 MIF C5 C6 SING N N 11 MIF C5 C4 SING N N 12 MIF C6 O6 SING N N 13 MIF C4 O4 SING N N 14 MIF C4 C3 SING N N 15 MIF C3 O3 SING N N 16 MIF C3 C2 SING N N 17 MIF C2 O2 SING N N 18 MIF N1 H1 SING N N 19 MIF N2 H21 SING N N 20 MIF C2 H2 SING N N 21 MIF C5 H5 SING N N 22 MIF C6 H61C SING N N 23 MIF C6 H62C SING N N 24 MIF C4 H4 SING N N 25 MIF O6 H6 SING N N 26 MIF O4 HA SING N N 27 MIF C3 H3 SING N N 28 MIF O3 HB SING N N 29 MIF O2 HC 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 MIF SMILES ACDLabs 12.01 "O=C2NC(=[N@H])SC21OC(C(O)C(O)C1O)CO" MIF InChI InChI 1.03 "InChI=1S/C8H12N2O6S/c9-7-10-6(15)8(17-7)5(14)4(13)3(12)2(1-11)16-8/h2-5,11-14H,1H2,(H2,9,10,15)/t2-,3-,4+,5-,8-/m1/s1" MIF InChIKey InChI 1.03 UADFNVXVJZELQM-UXDJRKLDSA-N MIF SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@]2(SC(=N)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O" MIF SMILES CACTVS 3.385 "OC[CH]1O[C]2(SC(=N)NC2=O)[CH](O)[CH](O)[CH]1O" MIF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=N)S2)O)O)O)O" MIF SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C2(O1)C(=O)NC(=N)S2)O)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 MIF "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one" MIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(6R,7R,8S,9S,10R)-2-azanylidene-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MIF "Create component" 2014-03-15 EBI MIF "Initial release" 2014-08-06 RCSB #