data_3S6 # _chem_comp.id 3S6 _chem_comp.name "prop-2-en-1-yl beta-D-galactofuranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H16 O6" _chem_comp.mon_nstd_parent_comp_id GZL _chem_comp.pdbx_synonyms "prop-2-en-1-yl beta-D-galactoside; prop-2-en-1-yl D-galactoside; prop-2-en-1-yl galactoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-16 _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 220.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3S6 _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 4WMY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 3S6 "prop-2-en-1-yl beta-D-galactoside" PDB ? 2 3S6 "prop-2-en-1-yl D-galactoside" PDB ? 3 3S6 "prop-2-en-1-yl galactoside" 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 3S6 CAA CAA C 0 1 N N N -3.865 31.990 -19.257 4.986 1.636 0.109 CAA 3S6 1 3S6 CAF CAF C 0 1 N N N -3.296 33.156 -18.445 3.787 1.345 0.549 CAF 3S6 2 3S6 CAH CAH C 0 1 N N N -4.087 34.463 -18.546 2.709 0.929 -0.419 CAH 3S6 3 3S6 O1 OAI O 0 1 N N N -4.145 35.057 -17.250 2.014 -0.206 0.101 O1 3S6 4 3S6 C1 CAN C 0 1 N N R -5.254 35.946 -17.111 0.966 -0.683 -0.745 C1 3S6 5 3S6 O4 OAJ O 0 1 N N N -4.812 37.271 -17.544 -0.128 0.260 -0.770 O4 3S6 6 3S6 C2 CAL C 0 1 N N R -5.462 36.106 -15.609 0.356 -1.979 -0.166 C2 3S6 7 3S6 O2 OAD O 0 1 N N N -6.819 35.944 -15.191 -0.062 -2.849 -1.220 O2 3S6 8 3S6 C3 CAM C 0 1 N N R -5.053 37.526 -15.360 -0.863 -1.490 0.647 C3 3S6 9 3S6 O3 OAE O 0 1 N N N -4.498 37.571 -14.045 -0.714 -1.831 2.027 O3 3S6 10 3S6 C4 CAO C 0 1 N N S -4.014 37.740 -16.449 -0.846 0.044 0.465 C4 3S6 11 3S6 C5 CAK C 0 1 N N R -3.717 39.247 -16.627 -2.273 0.583 0.352 C5 3S6 12 3S6 O5 OAC O 0 1 N N N -4.882 39.920 -17.127 -2.981 -0.148 -0.651 O5 3S6 13 3S6 C6 CAG C 0 1 N N N -2.566 39.480 -17.607 -2.230 2.064 -0.030 C6 3S6 14 3S6 O6 OAB O 0 1 N N N -2.474 40.899 -17.876 -3.556 2.597 -0.021 O6 3S6 15 3S6 H1A H1 H 0 1 N N N -4.762 32.127 -19.843 5.758 1.934 0.802 H1A 3S6 16 3S6 H2A H2 H 0 1 N N N -3.370 31.030 -19.244 5.203 1.574 -0.947 H2A 3S6 17 3S6 H4A H4 H 0 1 N N N -2.403 33.064 -17.845 3.571 1.403 1.606 H4A 3S6 18 3S6 H6 H6 H 0 1 N N N -3.585 35.147 -19.246 2.008 1.753 -0.557 H6 3S6 19 3S6 H7 H7 H 0 1 N N N -5.106 34.254 -18.904 3.161 0.672 -1.377 H7 3S6 20 3S6 H1 H8 H 0 1 N N N -6.165 35.603 -17.623 1.342 -0.857 -1.753 H1 3S6 21 3S6 H2 H9 H 0 1 N N N -4.795 35.420 -15.066 1.072 -2.481 0.484 H2 3S6 22 3S6 HO2 H10 H 0 1 N Y N -6.876 36.056 -14.249 0.656 -3.139 -1.799 HO2 3S6 23 3S6 H3 H11 H 0 1 N N N -5.902 38.215 -15.482 -1.784 -1.914 0.248 H3 3S6 24 3S6 HO3 H12 H 0 1 N Y N -5.186 37.432 -13.405 -0.658 -2.782 2.193 HO3 3S6 25 3S6 H4 H13 H 0 1 N N N -3.099 37.154 -16.280 -0.324 0.519 1.295 H4 3S6 26 3S6 H5 H14 H 0 1 N N N -3.435 39.663 -15.649 -2.781 0.470 1.310 H5 3S6 27 3S6 HO5 H15 H 0 1 N Y N -5.607 39.785 -16.529 -2.585 -0.091 -1.531 HO5 3S6 28 3S6 H61 H16 H 0 1 N N N -2.760 38.936 -18.543 -1.616 2.607 0.688 H61 3S6 29 3S6 H62 H17 H 0 1 N N N -1.624 39.124 -17.165 -1.803 2.170 -1.027 H62 3S6 30 3S6 HO6 H18 H 0 1 N Y N -1.762 41.061 -18.484 -3.605 3.534 -0.255 HO6 3S6 31 # # 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 3S6 CAA CAF DOUB N N 1 3S6 CAH CAF SING N N 2 3S6 CAH O1 SING N N 3 3S6 O6 C6 SING N N 4 3S6 C6 C5 SING N N 5 3S6 O4 C1 SING N N 6 3S6 O4 C4 SING N N 7 3S6 O1 C1 SING N N 8 3S6 O5 C5 SING N N 9 3S6 C1 C2 SING N N 10 3S6 C5 C4 SING N N 11 3S6 C4 C3 SING N N 12 3S6 C2 C3 SING N N 13 3S6 C2 O2 SING N N 14 3S6 C3 O3 SING N N 15 3S6 CAA H1A SING N N 16 3S6 CAA H2A SING N N 17 3S6 CAF H4A SING N N 18 3S6 CAH H6 SING N N 19 3S6 CAH H7 SING N N 20 3S6 C1 H1 SING N N 21 3S6 C2 H2 SING N N 22 3S6 O2 HO2 SING N N 23 3S6 C3 H3 SING N N 24 3S6 O3 HO3 SING N N 25 3S6 C4 H4 SING N N 26 3S6 C5 H5 SING N N 27 3S6 O5 HO5 SING N N 28 3S6 C6 H61 SING N N 29 3S6 C6 H62 SING N N 30 3S6 O6 HO6 SING N N 31 # # 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 3S6 SMILES ACDLabs 12.01 "O(C/C=C)C1OC(C(O)C1O)C(O)CO" 3S6 InChI InChI 1.03 "InChI=1S/C9H16O6/c1-2-3-14-9-7(13)6(12)8(15-9)5(11)4-10/h2,5-13H,1,3-4H2/t5-,6-,7-,8+,9-/m1/s1" 3S6 InChIKey InChI 1.03 ZOIPKVBHIUBYNB-GOFVFXDOSA-N 3S6 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)[C@@H]1O[C@@H](OCC=C)[C@H](O)[C@H]1O" 3S6 SMILES CACTVS 3.385 "OC[CH](O)[CH]1O[CH](OCC=C)[CH](O)[CH]1O" 3S6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=CCO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O" 3S6 SMILES "OpenEye OEToolkits" 1.9.2 "C=CCOC1C(C(C(O1)C(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 3S6 "SYSTEMATIC NAME" ACDLabs 12.01 "prop-2-en-1-yl beta-D-galactofuranoside" 3S6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R,4R,5R)-2-[(1R)-1,2-bis(oxidanyl)ethyl]-5-prop-2-enoxy-oxolane-3,4-diol" # _pdbx_chem_comp_related.comp_id 3S6 _pdbx_chem_comp_related.related_comp_id GZL _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 3S6 C6 GZL C6 "Carbohydrate core" 2 3S6 C5 GZL C5 "Carbohydrate core" 3 3S6 C2 GZL C2 "Carbohydrate core" 4 3S6 C3 GZL C3 "Carbohydrate core" 5 3S6 C1 GZL C1 "Carbohydrate core" 6 3S6 C4 GZL C4 "Carbohydrate core" 7 3S6 O6 GZL O6 "Carbohydrate core" 8 3S6 O5 GZL O5 "Carbohydrate core" 9 3S6 O2 GZL O2 "Carbohydrate core" 10 3S6 O3 GZL O3 "Carbohydrate core" 11 3S6 O1 GZL O1 "Carbohydrate core" 12 3S6 O4 GZL O4 "Carbohydrate core" 13 3S6 HO2 GZL HO2 "Carbohydrate core" 14 3S6 H3 GZL H3 "Carbohydrate core" 15 3S6 HO3 GZL HO3 "Carbohydrate core" 16 3S6 H4 GZL H4 "Carbohydrate core" 17 3S6 H5 GZL H5 "Carbohydrate core" 18 3S6 HO5 GZL HO5 "Carbohydrate core" 19 3S6 H61 GZL H61 "Carbohydrate core" 20 3S6 H62 GZL H62 "Carbohydrate core" 21 3S6 HO6 GZL HO6 "Carbohydrate core" 22 3S6 H1 GZL H1 "Carbohydrate core" 23 3S6 H2 GZL H2 "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 3S6 "CARBOHYDRATE ISOMER" D PDB ? 3S6 "CARBOHYDRATE RING" furanose PDB ? 3S6 "CARBOHYDRATE ANOMER" beta PDB ? 3S6 "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 3S6 "Create component" 2014-10-16 RCSB 3S6 "Initial release" 2015-07-01 RCSB 3S6 "Other modification" 2020-07-03 RCSB 3S6 "Modify parent residue" 2020-07-17 RCSB 3S6 "Modify synonyms" 2020-07-17 RCSB 3S6 "Modify internal type" 2020-07-17 RCSB 3S6 "Modify linking type" 2020-07-17 RCSB 3S6 "Modify atom id" 2020-07-17 RCSB 3S6 "Modify component atom id" 2020-07-17 RCSB 3S6 "Modify leaving atom flag" 2020-07-17 RCSB ##