data_5SY # _chem_comp.id 5SY _chem_comp.name "[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-25 _chem_comp.pdbx_modified_date 2016-09-30 _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 394.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SY _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 5EXO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5SY C4 C1 C 0 1 N N S 18.444 -6.845 -0.547 -1.954 1.517 -0.522 C4 5SY 1 5SY C5 C2 C 0 1 N N R 19.929 -6.617 -0.733 -3.474 1.586 -0.357 C5 5SY 2 5SY C6 C3 C 0 1 N N N 20.428 -5.496 0.175 -4.030 2.718 -1.222 C6 5SY 3 5SY O6 O1 O 0 1 N N N 21.818 -5.290 -0.006 -5.432 2.858 -0.980 O6 5SY 4 5SY O5 O2 O 0 1 N N N 20.687 -7.805 -0.366 -4.053 0.345 -0.767 O5 5SY 5 5SY O4 O3 O 0 1 N N N 18.116 -7.092 0.832 -1.631 1.324 -1.901 O4 5SY 6 5SY C3 C4 C 0 1 N N S 18.050 -8.040 -1.408 -1.410 0.344 0.299 C3 5SY 7 5SY C2 C5 C 0 1 N N R 18.897 -9.228 -1.060 -2.101 -0.946 -0.153 C2 5SY 8 5SY C1 C6 C 0 1 N N S 20.368 -8.957 -1.133 -3.619 -0.782 -0.003 C1 5SY 9 5SY O1 O4 O 0 1 N N N 20.677 -8.635 -2.506 -3.942 -0.576 1.373 O1 5SY 10 5SY C C7 C 0 1 N N N 22.012 -8.157 -2.673 -5.341 -0.636 1.657 C 5SY 11 5SY O2 O5 O 0 1 N N N 18.547 -10.272 -2.027 -1.647 -2.054 0.668 O2 5SY 12 5SY CAC C8 C 0 1 N N N 18.070 -11.518 -1.451 -1.622 -3.267 0.094 CAC 5SY 13 5SY OAC O6 O 0 1 N N N 17.323 -11.519 -0.202 -1.969 -3.399 -1.056 OAC 5SY 14 5SY CAM C9 C 0 1 N N N 18.211 -12.827 -1.948 -1.161 -4.465 0.884 CAM 5SY 15 5SY O3 O7 O 0 1 N N N 16.725 -8.426 -1.143 -0.001 0.228 0.093 O3 5SY 16 5SY CA C10 C 0 1 N N N 15.757 -7.777 -1.918 0.786 0.977 1.022 CA 5SY 17 5SY CB C11 C 0 1 N N N 14.452 -8.540 -1.824 2.248 0.783 0.713 CB 5SY 18 5SY CC C12 C 0 1 N N N 14.305 -9.704 -1.161 2.626 -0.010 -0.321 CC 5SY 19 5SY CD C13 C 0 1 Y N N 13.015 -10.357 -1.120 4.059 -0.169 -0.585 CD 5SY 20 5SY CG C14 C 0 1 Y N N 12.853 -11.557 -0.432 4.515 -0.972 -1.634 CG 5SY 21 5SY CH C15 C 0 1 Y N N 11.598 -12.185 -0.400 5.858 -1.101 -1.855 CH 5SY 22 5SY CI C16 C 0 1 Y N N 10.509 -11.593 -1.058 6.771 -0.441 -1.045 CI 5SY 23 5SY CJ C17 C 0 1 Y N N 10.673 -10.376 -1.752 6.341 0.356 -0.004 CJ 5SY 24 5SY CE C18 C 0 1 Y N N 11.938 -9.764 -1.776 4.982 0.502 0.238 CE 5SY 25 5SY OA O8 O 0 1 N N N 12.124 -8.566 -2.448 4.540 1.277 1.251 OA 5SY 26 5SY CF C19 C 0 1 N N N 13.345 -7.950 -2.488 3.229 1.431 1.495 CF 5SY 27 5SY OB O9 O 0 1 N N N 13.566 -6.827 -3.111 2.877 2.140 2.420 OB 5SY 28 5SY H1 H1 H 0 1 N N N 17.901 -5.958 -0.906 -1.507 2.446 -0.170 H1 5SY 29 5SY H2 H2 H 0 1 N N N 20.128 -6.349 -1.781 -3.718 1.773 0.688 H2 5SY 30 5SY H3 H3 H 0 1 N N N 19.890 -4.568 -0.068 -3.523 3.650 -0.970 H3 5SY 31 5SY H4 H4 H 0 1 N N N 20.236 -5.767 1.224 -3.865 2.487 -2.274 H4 5SY 32 5SY H5 H5 H 0 1 N N N 22.112 -4.590 0.565 -5.852 3.560 -1.496 H5 5SY 33 5SY H6 H6 H 0 1 N N N 18.366 -6.341 1.357 -1.947 2.030 -2.481 H6 5SY 34 5SY H7 H7 H 0 1 N N N 18.184 -7.786 -2.470 -1.612 0.514 1.357 H7 5SY 35 5SY H8 H8 H 0 1 N N N 18.643 -9.566 -0.045 -1.858 -1.143 -1.197 H8 5SY 36 5SY H9 H9 H 0 1 N N N 20.936 -9.836 -0.795 -4.119 -1.681 -0.364 H9 5SY 37 5SY H10 H10 H 0 1 N N N 22.190 -7.929 -3.734 -5.503 -0.470 2.722 H10 5SY 38 5SY H11 H11 H 0 1 N N N 22.153 -7.246 -2.073 -5.861 0.133 1.086 H11 5SY 39 5SY H12 H12 H 0 1 N N N 22.722 -8.928 -2.340 -5.727 -1.617 1.380 H12 5SY 40 5SY H13 H13 H 0 1 N N N 17.718 -13.534 -1.265 -2.016 -4.920 1.385 H13 5SY 41 5SY H14 H14 H 0 1 N N N 17.746 -12.894 -2.943 -0.706 -5.191 0.211 H14 5SY 42 5SY H15 H15 H 0 1 N N N 19.280 -13.077 -2.025 -0.430 -4.150 1.628 H15 5SY 43 5SY H16 H16 H 0 1 N N N 16.088 -7.741 -2.966 0.535 2.035 0.941 H16 5SY 44 5SY H17 H17 H 0 1 N N N 15.612 -6.753 -1.544 0.580 0.631 2.035 H17 5SY 45 5SY H18 H18 H 0 1 N N N 15.151 -10.150 -0.660 1.890 -0.512 -0.933 H18 5SY 46 5SY H19 H19 H 0 1 N N N 13.694 -12.005 0.077 3.809 -1.489 -2.267 H19 5SY 47 5SY H20 H20 H 0 1 N N N 11.471 -13.119 0.128 6.211 -1.721 -2.665 H20 5SY 48 5SY H21 H21 H 0 1 N N N 9.541 -12.071 -1.033 7.829 -0.553 -1.231 H21 5SY 49 5SY H22 H22 H 0 1 N N N 9.836 -9.920 -2.259 7.060 0.865 0.621 H22 5SY 50 # 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 5SY OB CF DOUB N N 1 5SY C O1 SING N N 2 5SY O1 C1 SING N N 3 5SY CF OA SING N N 4 5SY CF CB SING N N 5 5SY OA CE SING N N 6 5SY O2 CAC SING N N 7 5SY O2 C2 SING N N 8 5SY CAM CAC SING N N 9 5SY CA CB SING N N 10 5SY CA O3 SING N N 11 5SY CB CC DOUB N N 12 5SY CE CJ DOUB Y N 13 5SY CE CD SING Y N 14 5SY CJ CI SING Y N 15 5SY CAC OAC DOUB N N 16 5SY C3 O3 SING N N 17 5SY C3 C2 SING N N 18 5SY C3 C4 SING N N 19 5SY CC CD SING N N 20 5SY C1 C2 SING N N 21 5SY C1 O5 SING N N 22 5SY CD CG DOUB Y N 23 5SY CI CH DOUB Y N 24 5SY C5 C4 SING N N 25 5SY C5 O5 SING N N 26 5SY C5 C6 SING N N 27 5SY C4 O4 SING N N 28 5SY CG CH SING Y N 29 5SY O6 C6 SING N N 30 5SY C4 H1 SING N N 31 5SY C5 H2 SING N N 32 5SY C6 H3 SING N N 33 5SY C6 H4 SING N N 34 5SY O6 H5 SING N N 35 5SY O4 H6 SING N N 36 5SY C3 H7 SING N N 37 5SY C2 H8 SING N N 38 5SY C1 H9 SING N N 39 5SY C H10 SING N N 40 5SY C H11 SING N N 41 5SY C H12 SING N N 42 5SY CAM H13 SING N N 43 5SY CAM H14 SING N N 44 5SY CAM H15 SING N N 45 5SY CA H16 SING N N 46 5SY CA H17 SING N N 47 5SY CC H18 SING N N 48 5SY CG H19 SING N N 49 5SY CH H20 SING N N 50 5SY CI H21 SING N N 51 5SY CJ H22 SING N N 52 # 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 5SY InChI InChI 1.03 "InChI=1S/C19H22O9/c1-10(21)26-17-16(15(22)14(8-20)28-19(17)24-2)25-9-12-7-11-5-3-4-6-13(11)27-18(12)23/h3-7,14-17,19-20,22H,8-9H2,1-2H3/t14-,15+,16+,17-,19+/m1/s1" 5SY InChIKey InChI 1.03 CHNUXPKWFBMLRQ-RDHIYWLCSA-N 5SY SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCC2=Cc3ccccc3OC2=O)[C@H]1OC(C)=O" 5SY SMILES CACTVS 3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](OCC2=Cc3ccccc3OC2=O)[CH]1OC(C)=O" 5SY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)OCC2=Cc3ccccc3OC2=O" 5SY SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)OC1C(C(C(OC1OC)CO)O)OCC2=Cc3ccccc3OC2=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 5SY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5SY "Create component" 2015-11-25 RCSB 5SY "Initial release" 2016-10-05 RCSB #