data_FK9 # _chem_comp.id FK9 _chem_comp.name "3-(propylsulfanyl)propyl alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H24 O6 S" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms ;PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE; 3-(propylsulfanyl)propyl alpha-D-mannoside; 3-(propylsulfanyl)propyl D-mannoside; 3-(propylsulfanyl)propyl mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-26 _chem_comp.pdbx_modified_date 2020-07-17 _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 296.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FK9 _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 4AVH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 FK9 "PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE" PDB ? 2 FK9 "3-(propylsulfanyl)propyl alpha-D-mannoside" PDB ? 3 FK9 "3-(propylsulfanyl)propyl D-mannoside" PDB ? 4 FK9 "3-(propylsulfanyl)propyl mannoside" PDB ? # # 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 FK9 O6 O6 O 0 1 N N N -28.868 -32.121 8.632 -1.587 3.332 0.595 O6 FK9 1 FK9 C6 C6 C 0 1 N N N -28.460 -33.444 8.251 -2.756 2.665 0.115 C6 FK9 2 FK9 C5 C5 C 0 1 N N R -29.137 -33.859 6.947 -2.455 1.176 -0.068 C5 FK9 3 FK9 O5 O5 O 0 1 N N N -30.563 -33.906 7.104 -2.178 0.586 1.203 O5 FK9 4 FK9 C4 C4 C 0 1 N N S -28.754 -32.940 5.790 -3.667 0.484 -0.698 C4 FK9 5 FK9 O4 O4 O 0 1 N N N -27.324 -32.951 5.645 -3.911 1.033 -1.994 O4 FK9 6 FK9 C3 C3 C 0 1 N N S -29.432 -33.409 4.501 -3.381 -1.016 -0.823 C3 FK9 7 FK9 O3 O3 O 0 1 N N N -29.076 -32.570 3.379 -4.535 -1.681 -1.341 O3 FK9 8 FK9 C2 C2 C 0 1 N N S -30.946 -33.453 4.710 -3.045 -1.577 0.562 C2 FK9 9 FK9 O2 O2 O 0 1 N N N -31.485 -32.141 4.954 -4.176 -1.432 1.424 O2 FK9 10 FK9 C1 C1 C 0 1 N N S -31.269 -34.335 5.912 -1.857 -0.806 1.143 C1 FK9 11 FK9 O1 O1 O 0 1 N N N -30.901 -35.664 5.548 -0.712 -0.995 0.308 O1 FK9 12 FK9 C7 C7 C 0 1 N N N -31.430 -36.621 6.462 0.506 -0.505 0.873 C7 FK9 13 FK9 C8 C8 C 0 1 N N N -30.876 -37.996 6.128 1.658 -0.759 -0.101 C8 FK9 14 FK9 C9 C9 C 0 1 N N N -30.096 -38.548 7.310 2.962 -0.235 0.503 C9 FK9 15 FK9 C13 C13 C 0 1 N N N -29.811 -41.145 8.538 5.762 0.142 0.227 C13 FK9 16 FK9 C14 C14 C 0 1 N N N -28.619 -40.896 9.472 7.017 -0.038 -0.630 C14 FK9 17 FK9 C15 C15 C 0 1 N N N -27.315 -40.712 8.717 8.227 0.535 0.111 C15 FK9 18 FK9 S1 S1 S 0 1 N N N -29.690 -40.238 7.022 4.328 -0.536 -0.652 S1 FK9 19 FK9 HO6 H6 H 0 1 N Y N -28.439 -31.878 9.444 -1.705 4.281 0.734 HO6 FK9 20 FK9 H61 H61C H 0 1 N N N -27.369 -33.460 8.113 -3.565 2.786 0.836 H61 FK9 21 FK9 H62 H62C H 0 1 N N N -28.740 -34.152 9.045 -3.054 3.096 -0.841 H62 FK9 22 FK9 H5 H5 H 0 1 N N N -28.779 -34.869 6.697 -1.590 1.058 -0.721 H5 FK9 23 FK9 H4 H4 H 0 1 N N N -29.100 -31.921 6.019 -4.543 0.637 -0.066 H4 FK9 24 FK9 H1 H1 H 0 1 N N N -32.353 -34.288 6.094 -1.640 -1.173 2.146 H1 FK9 25 FK9 HO4 HA H 0 1 N Y N -27.074 -32.382 4.927 -4.667 0.640 -2.452 HO4 FK9 26 FK9 H3 H3 H 0 1 N N N -29.092 -34.435 4.298 -2.538 -1.171 -1.495 H3 FK9 27 FK9 HO3 HB H 0 1 N Y N -29.511 -32.886 2.596 -4.424 -2.636 -1.447 HO3 FK9 28 FK9 H2 H2 H 0 1 N N N -31.413 -33.890 3.815 -2.787 -2.633 0.474 H2 FK9 29 FK9 HO2 HC H 0 1 N Y N -32.425 -32.202 5.079 -4.033 -1.768 2.319 HO2 FK9 30 FK9 H71C H71C H 0 0 N N N -31.141 -36.348 7.488 0.416 0.566 1.058 H71C FK9 31 FK9 H72C H72C H 0 0 N N N -32.527 -36.638 6.382 0.704 -1.020 1.812 H72C FK9 32 FK9 H81C H81C H 0 0 N N N -31.708 -38.676 5.892 1.748 -1.830 -0.286 H81C FK9 33 FK9 H82C H82C H 0 0 N N N -30.209 -37.917 5.257 1.459 -0.244 -1.041 H82C FK9 34 FK9 H91C H91C H 0 0 N N N -29.171 -37.967 7.440 2.872 0.836 0.688 H91C FK9 35 FK9 H92C H92C H 0 0 N N N -30.709 -38.470 8.220 3.160 -0.750 1.443 H92C FK9 36 FK9 H151 H151 H 0 0 N N N -26.498 -40.538 9.432 9.121 0.407 -0.500 H151 FK9 37 FK9 H152 H152 H 0 0 N N N -27.101 -41.617 8.129 8.067 1.596 0.302 H152 FK9 38 FK9 H153 H153 H 0 0 N N N -27.401 -39.848 8.041 8.355 0.010 1.057 H153 FK9 39 FK9 H141 H141 H 0 0 N N N -28.516 -41.757 10.149 7.177 -1.099 -0.822 H141 FK9 40 FK9 H142 H142 H 0 0 N N N -28.816 -39.988 10.061 6.889 0.487 -1.577 H142 FK9 41 FK9 H131 H131 H 0 0 N N N -29.856 -42.219 8.303 5.890 -0.383 1.173 H131 FK9 42 FK9 H132 H132 H 0 0 N N N -30.733 -40.844 9.056 5.602 1.203 0.418 H132 FK9 43 # # 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 FK9 O6 C6 SING N N 1 FK9 C6 C5 SING N N 2 FK9 C5 O5 SING N N 3 FK9 C5 C4 SING N N 4 FK9 O5 C1 SING N N 5 FK9 C4 O4 SING N N 6 FK9 C4 C3 SING N N 7 FK9 C3 O3 SING N N 8 FK9 C3 C2 SING N N 9 FK9 C2 O2 SING N N 10 FK9 C2 C1 SING N N 11 FK9 C1 O1 SING N N 12 FK9 O1 C7 SING N N 13 FK9 C7 C8 SING N N 14 FK9 C8 C9 SING N N 15 FK9 C9 S1 SING N N 16 FK9 C15 C14 SING N N 17 FK9 C14 C13 SING N N 18 FK9 C13 S1 SING N N 19 FK9 O6 HO6 SING N N 20 FK9 C6 H61 SING N N 21 FK9 C6 H62 SING N N 22 FK9 C5 H5 SING N N 23 FK9 C4 H4 SING N N 24 FK9 C1 H1 SING N N 25 FK9 O4 HO4 SING N N 26 FK9 C3 H3 SING N N 27 FK9 O3 HO3 SING N N 28 FK9 C2 H2 SING N N 29 FK9 O2 HO2 SING N N 30 FK9 C7 H71C SING N N 31 FK9 C7 H72C SING N N 32 FK9 C8 H81C SING N N 33 FK9 C8 H82C SING N N 34 FK9 C9 H91C SING N N 35 FK9 C9 H92C SING N N 36 FK9 C15 H151 SING N N 37 FK9 C15 H152 SING N N 38 FK9 C15 H153 SING N N 39 FK9 C14 H141 SING N N 40 FK9 C14 H142 SING N N 41 FK9 C13 H131 SING N N 42 FK9 C13 H132 SING N N 43 # # 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 FK9 SMILES ACDLabs 12.01 "O(CCCSCCC)C1OC(C(O)C(O)C1O)CO" FK9 InChI InChI 1.03 "InChI=1S/C12H24O6S/c1-2-5-19-6-3-4-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1" FK9 InChIKey InChI 1.03 VPHBOBPNUZWASC-GCHJQGSQSA-N FK9 SMILES_CANONICAL CACTVS 3.385 "CCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" FK9 SMILES CACTVS 3.385 "CCCSCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" FK9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCSCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" FK9 SMILES "OpenEye OEToolkits" 1.9.2 "CCCSCCCOC1C(C(C(C(O1)CO)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 FK9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(propylsulfanyl)propyl alpha-D-mannopyranoside" FK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-propylsulfanylpropoxy)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id FK9 _pdbx_chem_comp_related.related_comp_id MAN _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 FK9 C1 MAN C1 "Carbohydrate core" 2 FK9 C2 MAN C2 "Carbohydrate core" 3 FK9 C3 MAN C3 "Carbohydrate core" 4 FK9 C4 MAN C4 "Carbohydrate core" 5 FK9 C5 MAN C5 "Carbohydrate core" 6 FK9 C6 MAN C6 "Carbohydrate core" 7 FK9 O1 MAN O1 "Carbohydrate core" 8 FK9 O2 MAN O2 "Carbohydrate core" 9 FK9 O3 MAN O3 "Carbohydrate core" 10 FK9 O4 MAN O4 "Carbohydrate core" 11 FK9 O5 MAN O5 "Carbohydrate core" 12 FK9 O6 MAN O6 "Carbohydrate core" 13 FK9 H1 MAN H1 "Carbohydrate core" 14 FK9 H2 MAN H2 "Carbohydrate core" 15 FK9 H3 MAN H3 "Carbohydrate core" 16 FK9 H4 MAN H4 "Carbohydrate core" 17 FK9 H5 MAN H5 "Carbohydrate core" 18 FK9 HO6 MAN HO6 "Carbohydrate core" 19 FK9 H61 MAN H61 "Carbohydrate core" 20 FK9 H62 MAN H62 "Carbohydrate core" 21 FK9 HO4 MAN HO4 "Carbohydrate core" 22 FK9 HO3 MAN HO3 "Carbohydrate core" 23 FK9 HO2 MAN HO2 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support FK9 "CARBOHYDRATE ISOMER" D PDB ? FK9 "CARBOHYDRATE RING" pyranose PDB ? FK9 "CARBOHYDRATE ANOMER" alpha PDB ? FK9 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FK9 "Create component" 2012-05-26 EBI FK9 "Modify descriptor" 2014-09-05 RCSB FK9 "Other modification" 2020-07-03 RCSB FK9 "Modify parent residue" 2020-07-17 RCSB FK9 "Modify name" 2020-07-17 RCSB FK9 "Modify synonyms" 2020-07-17 RCSB FK9 "Modify internal type" 2020-07-17 RCSB FK9 "Modify linking type" 2020-07-17 RCSB FK9 "Modify atom id" 2020-07-17 RCSB FK9 "Modify component atom id" 2020-07-17 RCSB FK9 "Modify leaving atom flag" 2020-07-17 RCSB ##