data_KVW # _chem_comp.id KVW _chem_comp.name "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 323.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVW _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 6S4K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KVW C8 C1 C 0 1 Y N N 37.131 25.804 33.774 -6.196 0.161 -0.194 C8 KVW 1 KVW C6 C2 C 0 1 Y N N 35.900 24.822 31.900 -3.817 0.083 0.112 C6 KVW 2 KVW C10 C3 C 0 1 Y N N 34.762 25.454 33.960 -5.280 -0.595 1.890 C10 KVW 3 KVW C9 C4 C 0 1 Y N N 35.959 25.900 34.514 -6.375 -0.317 1.092 C9 KVW 4 KVW C1 C5 C 0 1 Y N N 34.807 23.447 28.816 -0.221 0.197 -0.303 C1 KVW 5 KVW S2 S1 S 0 1 Y N N 36.331 23.502 28.398 -0.453 0.913 -1.837 S2 KVW 6 KVW C3 C6 C 0 1 Y N N 36.892 24.142 29.831 -2.200 0.850 -1.618 C3 KVW 7 KVW C4 C7 C 0 1 Y N N 35.832 24.302 30.645 -2.446 0.296 -0.413 C4 KVW 8 KVW C7 C8 C 0 1 Y N N 37.097 25.273 32.481 -4.923 0.362 -0.688 C7 KVW 9 KVW C11 C9 C 0 1 Y N N 34.741 24.926 32.674 -4.002 -0.398 1.407 C11 KVW 10 KVW N5 N1 N 0 1 Y N N 34.665 23.903 30.065 -1.355 -0.040 0.260 N5 KVW 11 KVW "C1'" C10 C 0 1 N N R 33.692 22.926 27.929 1.122 -0.120 0.304 "C1'" KVW 12 KVW "O5'" O1 O 0 1 N N N 33.557 21.528 28.158 2.001 0.992 0.121 "O5'" KVW 13 KVW "C5'" C11 C 0 1 N N R 32.397 21.039 27.464 3.301 0.806 0.685 "C5'" KVW 14 KVW "C6'" C12 C 0 1 N N N 32.213 19.554 27.833 4.141 2.064 0.455 "C6'" KVW 15 KVW "O6'" O2 O 0 1 N N N 33.186 18.731 27.184 3.569 3.157 1.176 "O6'" KVW 16 KVW "C4'" C13 C 0 1 N N S 32.561 21.208 25.942 3.980 -0.391 0.015 "C4'" KVW 17 KVW "O4'" O3 O 0 1 N N N 31.370 20.774 25.279 5.257 -0.615 0.617 "O4'" KVW 18 KVW "C3'" C14 C 0 1 N N S 32.830 22.655 25.574 3.103 -1.634 0.198 "C3'" KVW 19 KVW "O3'" O4 O 0 1 N N N 33.120 22.760 24.146 3.693 -2.740 -0.488 "O3'" KVW 20 KVW "C2'" C15 C 0 1 N N R 34.003 23.175 26.435 1.713 -1.355 -0.382 "C2'" KVW 21 KVW "O2'" O5 O 0 1 N N N 34.190 24.568 26.209 0.865 -2.481 -0.152 "O2'" KVW 22 KVW H1 H1 H 0 1 N N N 38.067 26.139 34.197 -7.055 0.373 -0.814 H1 KVW 23 KVW H2 H2 H 0 1 N N N 33.847 25.518 34.531 -5.425 -0.967 2.894 H2 KVW 24 KVW H3 H3 H 0 1 N N N 35.976 26.317 35.510 -7.373 -0.472 1.474 H3 KVW 25 KVW H6 H6 H 0 1 N N N 37.918 24.384 30.064 -2.942 1.193 -2.323 H6 KVW 26 KVW H8 H8 H 0 1 N N N 38.014 25.208 31.915 -4.785 0.734 -1.692 H8 KVW 27 KVW H9 H9 H 0 1 N N N 33.802 24.587 32.261 -3.148 -0.617 2.031 H9 KVW 28 KVW H10 H10 H 0 1 N N N 32.758 23.447 28.185 1.002 -0.318 1.369 H10 KVW 29 KVW H11 H11 H 0 1 N N N 31.504 21.594 27.785 3.210 0.620 1.755 H11 KVW 30 KVW H12 H12 H 0 1 N N N 32.317 19.440 28.922 5.159 1.890 0.806 H12 KVW 31 KVW H13 H13 H 0 1 N N N 31.208 19.231 27.525 4.159 2.299 -0.609 H13 KVW 32 KVW H14 H14 H 0 1 N N N 33.048 17.824 27.429 4.051 3.989 1.076 H14 KVW 33 KVW H15 H15 H 0 1 N N N 33.415 20.597 25.615 4.109 -0.189 -1.048 H15 KVW 34 KVW H16 H16 H 0 1 N N N 31.473 20.879 24.340 5.744 -1.360 0.240 H16 KVW 35 KVW H17 H17 H 0 1 N N N 31.936 23.251 25.811 3.017 -1.866 1.259 H17 KVW 36 KVW H18 H18 H 0 1 N N N 33.287 23.668 23.922 3.190 -3.563 -0.414 H18 KVW 37 KVW H19 H19 H 0 1 N N N 34.912 22.618 26.166 1.796 -1.172 -1.453 H19 KVW 38 KVW H20 H20 H 0 1 N N N 34.381 24.717 25.290 -0.035 -2.371 -0.490 H20 KVW 39 # # 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 KVW C8 C9 DOUB Y N 1 KVW C8 C7 SING Y N 2 KVW C6 C4 SING N N 3 KVW C6 C7 DOUB Y N 4 KVW C6 C11 SING Y N 5 KVW C10 C9 SING Y N 6 KVW C10 C11 DOUB Y N 7 KVW C1 S2 SING Y N 8 KVW C1 N5 DOUB Y N 9 KVW C1 "C1'" SING N N 10 KVW S2 C3 SING Y N 11 KVW C3 C4 DOUB Y N 12 KVW C4 N5 SING Y N 13 KVW "C1'" "O5'" SING N N 14 KVW "C1'" "C2'" SING N N 15 KVW "O5'" "C5'" SING N N 16 KVW "C5'" "C6'" SING N N 17 KVW "C5'" "C4'" SING N N 18 KVW "C6'" "O6'" SING N N 19 KVW "C4'" "O4'" SING N N 20 KVW "C4'" "C3'" SING N N 21 KVW "C3'" "O3'" SING N N 22 KVW "C3'" "C2'" SING N N 23 KVW "C2'" "O2'" SING N N 24 KVW C8 H1 SING N N 25 KVW C10 H2 SING N N 26 KVW C9 H3 SING N N 27 KVW C3 H6 SING N N 28 KVW C7 H8 SING N N 29 KVW C11 H9 SING N N 30 KVW "C1'" H10 SING N N 31 KVW "C5'" H11 SING N N 32 KVW "C6'" H12 SING N N 33 KVW "C6'" H13 SING N N 34 KVW "O6'" H14 SING N N 35 KVW "C4'" H15 SING N N 36 KVW "O4'" H16 SING N N 37 KVW "C3'" H17 SING N N 38 KVW "O3'" H18 SING N N 39 KVW "C2'" H19 SING N N 40 KVW "O2'" H20 SING N N 41 # # 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 KVW InChI InChI 1.03 "InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)15-16-9(7-22-15)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14-/m1/s1" KVW InChIKey InChI 1.03 CQDQZIAPWGJSQJ-RKQHYHRCSA-N KVW SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)c3ccccc3" KVW SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccccc3" KVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" KVW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc(n2)C3C(C(C(C(O3)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KVW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-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 KVW "Create component" 2019-07-01 PDBE KVW "Initial release" 2020-02-19 RCSB ##