data_KVE # _chem_comp.id KVE _chem_comp.name "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 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 2019-06-29 _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 373.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVE _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 6S4P _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 KVE C1 C1 C 0 1 Y N N 34.528 23.419 28.725 0.875 -0.221 0.312 C1 KVE 1 KVE C3 C2 C 0 1 Y N N 36.691 24.113 29.667 -1.081 -1.012 1.584 C3 KVE 2 KVE C4 C3 C 0 1 Y N N 35.647 24.264 30.516 -1.347 -0.345 0.442 C4 KVE 3 KVE C6 C4 C 0 1 Y N N 35.839 24.767 31.766 -2.726 -0.088 -0.040 C6 KVE 4 KVE C10 C5 C 0 1 Y N N 35.051 25.453 33.980 -4.177 0.766 -1.755 C10 KVE 5 KVE C14 C6 C 0 1 Y N N 37.980 26.698 35.910 -7.665 0.297 -0.667 C14 KVE 6 KVE C7 C7 C 0 1 Y N N 37.141 25.143 32.152 -3.805 -0.451 0.744 C7 KVE 7 KVE C8 C8 C 0 1 Y N N 37.404 25.668 33.408 -5.108 -0.206 0.282 C8 KVE 8 KVE C12 C9 C 0 1 Y N N 38.725 26.025 33.723 -6.230 -0.561 1.051 C12 KVE 9 KVE C13 C10 C 0 1 Y N N 39.021 26.544 34.981 -7.480 -0.308 0.574 C13 KVE 10 KVE C15 C11 C 0 1 Y N N 36.656 26.343 35.595 -6.602 0.647 -1.442 C15 KVE 11 KVE C9 C12 C 0 1 Y N N 36.359 25.824 34.331 -5.296 0.410 -0.981 C9 KVE 12 KVE C11 C13 C 0 1 Y N N 34.795 24.935 32.704 -2.924 0.527 -1.287 C11 KVE 13 KVE N5 N1 N 0 1 Y N N 34.439 23.860 29.995 -0.268 0.062 -0.210 N5 KVE 14 KVE S2 S1 S 0 1 Y N N 36.102 23.494 28.256 0.669 -1.086 1.771 S2 KVE 15 KVE "C1'" C14 C 0 1 N N R 33.423 22.873 27.806 2.208 0.152 -0.285 "C1'" KVE 16 KVE "O5'" O1 O 0 1 N N N 33.369 21.455 28.000 3.089 -0.972 -0.223 "O5'" KVE 17 KVE "C5'" C15 C 0 1 N N R 32.264 20.888 27.282 4.379 -0.733 -0.788 "C5'" KVE 18 KVE "C6'" C16 C 0 1 N N N 32.153 19.401 27.669 5.222 -2.006 -0.692 "C6'" KVE 19 KVE "O6'" O2 O 0 1 N N N 33.158 18.643 27.000 4.637 -3.027 -1.503 "O6'" KVE 20 KVE "C4'" C17 C 0 1 N N S 32.408 21.071 25.727 5.071 0.396 -0.020 "C4'" KVE 21 KVE "O4'" O3 O 0 1 N N N 31.199 20.614 25.047 6.338 0.675 -0.619 "O4'" KVE 22 KVE "C3'" C18 C 0 1 N N S 32.669 22.528 25.346 4.192 1.650 -0.071 "C3'" KVE 23 KVE "O3'" O4 O 0 1 N N N 33.024 22.554 23.931 4.795 2.688 0.706 "O3'" KVE 24 KVE "C2'" C19 C 0 1 N N R 33.777 23.139 26.294 2.812 1.317 0.504 "C2'" KVE 25 KVE "O2'" O5 O 0 1 N N N 34.016 24.566 26.073 1.961 2.459 0.395 "O2'" KVE 26 KVE H1 H1 H 0 1 N N N 37.723 24.354 29.876 -1.812 -1.427 2.262 H1 KVE 27 KVE H2 H2 H 0 1 N N N 34.246 25.567 34.691 -4.313 1.236 -2.718 H2 KVE 28 KVE H3 H3 H 0 1 N N N 38.201 27.098 36.889 -8.667 0.486 -1.022 H3 KVE 29 KVE H4 H4 H 0 1 N N N 37.954 25.019 31.452 -3.647 -0.920 1.704 H4 KVE 30 KVE H5 H5 H 0 1 N N N 39.509 25.897 32.992 -6.102 -1.031 2.015 H5 KVE 31 KVE H6 H6 H 0 1 N N N 40.033 26.823 35.237 -8.341 -0.582 1.166 H6 KVE 32 KVE H7 H7 H 0 1 N N N 35.872 26.471 36.327 -6.761 1.110 -2.405 H7 KVE 33 KVE H8 H8 H 0 1 N N N 33.786 24.660 32.433 -2.070 0.808 -1.885 H8 KVE 34 KVE H9 H9 H 0 1 N N N 32.462 23.351 28.048 2.070 0.449 -1.324 H9 KVE 35 KVE H10 H10 H 0 1 N N N 31.334 21.389 27.590 4.270 -0.447 -1.835 H10 KVE 36 KVE H11 H11 H 0 1 N N N 31.161 19.023 27.381 6.234 -1.800 -1.041 H11 KVE 37 KVE H12 H12 H 0 1 N N N 32.283 19.298 28.756 5.257 -2.341 0.345 H12 KVE 38 KVE H13 H13 H 0 1 N N N 33.081 17.728 27.245 5.120 -3.865 -1.490 H13 KVE 39 KVE H14 H14 H 0 1 N N N 33.264 20.466 25.393 5.216 0.095 1.017 H14 KVE 40 KVE H15 H15 H 0 1 N N N 31.028 19.708 25.278 6.832 1.382 -0.182 H15 KVE 41 KVE H16 H16 H 0 1 N N N 31.742 23.100 25.500 4.087 1.980 -1.104 H16 KVE 42 KVE H17 H17 H 0 1 N N N 33.193 23.450 23.663 4.291 3.513 0.718 H17 KVE 43 KVE H18 H18 H 0 1 N N N 34.711 22.597 26.084 2.912 1.034 1.552 H18 KVE 44 KVE H19 H19 H 0 1 N N N 34.689 24.871 26.670 1.069 2.319 0.740 H19 KVE 45 # # 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 KVE "O3'" "C3'" SING N N 1 KVE "O4'" "C4'" SING N N 2 KVE "C3'" "C4'" SING N N 3 KVE "C3'" "C2'" SING N N 4 KVE "C4'" "C5'" SING N N 5 KVE "O2'" "C2'" SING N N 6 KVE "C2'" "C1'" SING N N 7 KVE "O6'" "C6'" SING N N 8 KVE "C5'" "C6'" SING N N 9 KVE "C5'" "O5'" SING N N 10 KVE "C1'" "O5'" SING N N 11 KVE "C1'" C1 SING N N 12 KVE S2 C1 SING Y N 13 KVE S2 C3 SING Y N 14 KVE C1 N5 DOUB Y N 15 KVE C3 C4 DOUB Y N 16 KVE N5 C4 SING Y N 17 KVE C4 C6 SING N N 18 KVE C6 C7 DOUB Y N 19 KVE C6 C11 SING Y N 20 KVE C7 C8 SING Y N 21 KVE C11 C10 DOUB Y N 22 KVE C8 C12 DOUB Y N 23 KVE C8 C9 SING Y N 24 KVE C12 C13 SING Y N 25 KVE C10 C9 SING Y N 26 KVE C9 C15 DOUB Y N 27 KVE C13 C14 DOUB Y N 28 KVE C15 C14 SING Y N 29 KVE C3 H1 SING N N 30 KVE C10 H2 SING N N 31 KVE C14 H3 SING N N 32 KVE C7 H4 SING N N 33 KVE C12 H5 SING N N 34 KVE C13 H6 SING N N 35 KVE C15 H7 SING N N 36 KVE C11 H8 SING N N 37 KVE "C1'" H9 SING N N 38 KVE "C5'" H10 SING N N 39 KVE "C6'" H11 SING N N 40 KVE "C6'" H12 SING N N 41 KVE "O6'" H13 SING N N 42 KVE "C4'" H14 SING N N 43 KVE "O4'" H15 SING N N 44 KVE "C3'" H16 SING N N 45 KVE "O3'" H17 SING N N 46 KVE "C2'" H18 SING N N 47 KVE "O2'" H19 SING N N 48 # # 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 KVE InChI InChI 1.03 "InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)19-20-13(9-26-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18-/m1/s1" KVE InChIKey InChI 1.03 NRPWZWOXDUROHO-UYTYNIKBSA-N KVE SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)c3ccc4ccccc4c3" KVE SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c3" KVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O" KVE SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)c3csc(n3)C4C(C(C(C(O4)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KVE _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-naphthalen-2-yl-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 KVE "Create component" 2019-06-29 EBI KVE "Initial release" 2020-02-19 RCSB ##