data_TWA # _chem_comp.id TWA _chem_comp.name "2,3,4-tri-O-sulfo-beta-D-altropyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O15 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _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 420.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TWA _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 5OCA _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 TWA C6 C6 C 0 1 N N N -58.737 21.600 -54.513 1.386 2.831 1.546 C6 TWA 1 TWA C5 C5 C 0 1 N N R -57.837 22.634 -53.933 0.655 1.488 1.493 C5 TWA 2 TWA C1 C1 C 0 1 N N R -57.950 24.866 -52.907 -1.533 0.511 1.598 C1 TWA 3 TWA C2 C2 C 0 1 N N S -57.825 24.267 -51.500 -1.323 -0.220 0.269 C2 TWA 4 TWA C3 C3 C 0 1 N N R -56.869 23.092 -51.590 0.169 -0.517 0.088 C3 TWA 5 TWA C4 C4 C 0 1 N N R -57.273 22.089 -52.615 0.952 0.798 0.159 C4 TWA 6 TWA O6 O6 O 0 1 N N N -59.373 22.141 -55.652 1.207 3.421 2.835 O6 TWA 7 TWA O5 O5 O 0 1 N N N -58.622 23.926 -53.801 -0.752 1.708 1.611 O5 TWA 8 TWA O2 O2 O 0 1 N N N -59.129 23.805 -51.067 -1.780 0.604 -0.805 O2 TWA 9 TWA O34 O34 O 0 1 N N N -58.094 23.893 -48.508 -4.131 0.906 -0.185 O34 TWA 10 TWA O35 O35 O 0 1 N N N -59.542 21.757 -49.321 -3.425 1.068 -2.428 O35 TWA 11 TWA O36 O36 O 0 1 N N N -60.785 24.131 -48.924 -3.372 -1.094 -1.176 O36 TWA 12 TWA O3 O3 O 0 1 N N N -55.497 23.585 -51.781 0.610 -1.395 1.125 O3 TWA 13 TWA O40 O40 O 0 1 N N N -53.097 24.431 -50.803 0.867 -3.598 1.926 O40 TWA 14 TWA O41 O41 O 0 1 N N N -53.835 21.840 -50.561 -0.565 -3.065 -0.052 O41 TWA 15 TWA O42 O42 O 0 1 N N N -55.038 23.757 -49.055 1.789 -3.097 -0.186 O42 TWA 16 TWA O4 O4 O 0 1 N N N -56.297 20.997 -52.847 2.352 0.525 0.064 O4 TWA 17 TWA O46 O46 O 0 1 N N N -57.072 20.107 -50.361 2.983 2.178 -1.631 O46 TWA 18 TWA O47 O47 O 0 1 N N N -54.651 19.368 -51.337 4.265 0.231 -1.281 O47 TWA 19 TWA O48 O48 O 0 1 N N N -56.910 18.316 -52.363 1.953 0.143 -2.227 O48 TWA 20 TWA S33 S33 S 0 1 N N N -59.388 23.393 -49.463 -3.209 0.316 -1.242 S33 TWA 21 TWA S39 S39 S 0 1 N N N -54.380 23.409 -50.543 0.600 -2.867 0.737 S39 TWA 22 TWA S45 S45 S 0 1 N N N -56.234 19.691 -51.734 2.920 0.686 -1.338 S45 TWA 23 TWA H6C1 H6C1 H 0 0 N N N -59.494 21.309 -53.770 2.449 2.673 1.364 H6C1 TWA 24 TWA H6C2 H6C2 H 0 0 N N N -58.148 20.717 -54.802 0.982 3.496 0.783 H6C2 TWA 25 TWA H5 H5 H 0 1 N N N -56.998 22.804 -54.624 0.994 0.857 2.313 H5 TWA 26 TWA H1 H1 H 0 1 N N N -56.914 24.921 -53.274 -1.222 -0.134 2.420 H1 TWA 27 TWA H2 H2 H 0 1 N N N -57.426 25.024 -50.808 -1.883 -1.155 0.275 H2 TWA 28 TWA H3 H3 H 0 1 N N N -56.900 22.585 -50.614 0.332 -0.987 -0.882 H3 TWA 29 TWA H4 H4 H 0 1 N N N -58.135 21.580 -52.159 0.650 1.447 -0.663 H4 TWA 30 TWA H6 H6 H 0 1 N N N -59.951 21.490 -56.032 1.645 4.276 2.941 H6 TWA 31 TWA H20 H20 H 0 1 N N N -57.708 23.139 -48.077 -5.072 0.777 -0.368 H20 TWA 32 TWA H21 H21 H 0 1 N N N -54.552 24.467 -48.652 1.876 -4.009 -0.494 H21 TWA 33 TWA H22 H22 H 0 1 N N N -57.768 19.478 -50.211 3.333 2.393 -2.506 H22 TWA 34 TWA O1 O1 O 0 1 N Y N -58.458 26.195 -52.995 -2.915 0.840 1.748 O1 TWA 35 TWA HA HA H 0 1 N Y N -57.983 26.756 -52.393 -3.121 1.306 2.570 HA TWA 36 # # 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 TWA O6 C6 SING N N 1 TWA C6 C5 SING N N 2 TWA C5 O5 SING N N 3 TWA C5 C4 SING N N 4 TWA O5 C1 SING N N 5 TWA C1 C2 SING N N 6 TWA O4 C4 SING N N 7 TWA O4 S45 SING N N 8 TWA C4 C3 SING N N 9 TWA O48 S45 DOUB N N 10 TWA O3 C3 SING N N 11 TWA O3 S39 SING N N 12 TWA S45 O47 DOUB N N 13 TWA S45 O46 SING N N 14 TWA C3 C2 SING N N 15 TWA C2 O2 SING N N 16 TWA O2 S33 SING N N 17 TWA O40 S39 DOUB N N 18 TWA O41 S39 DOUB N N 19 TWA S39 O42 SING N N 20 TWA S33 O35 DOUB N N 21 TWA S33 O36 DOUB N N 22 TWA S33 O34 SING N N 23 TWA C6 H6C1 SING N N 24 TWA C6 H6C2 SING N N 25 TWA C5 H5 SING N N 26 TWA C1 H1 SING N N 27 TWA C2 H2 SING N N 28 TWA C3 H3 SING N N 29 TWA C4 H4 SING N N 30 TWA O6 H6 SING N N 31 TWA O34 H20 SING N N 32 TWA O42 H21 SING N N 33 TWA O46 H22 SING N N 34 TWA C1 O1 SING N N 35 TWA O1 HA SING N N 36 # # 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 TWA SMILES ACDLabs 12.01 "C(C1OC(C(OS(O)(=O)=O)C(C1OS(O)(=O)=O)OS(=O)(=O)O)O)O" TWA InChI InChI 1.03 "InChI=1S/C6H12O15S3/c7-1-2-3(19-22(9,10)11)4(20-23(12,13)14)5(6(8)18-2)21-24(15,16)17/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t2-,3-,4-,5+,6-/m1/s1" TWA InChIKey InChI 1.03 YDWSJQFKWHSLLK-DGPNFKTASA-N TWA SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O" TWA SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O" TWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O" TWA SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=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 TWA "SYSTEMATIC NAME" ACDLabs 12.01 "2,3,4-tri-O-sulfo-beta-D-altropyranose" TWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-6-oxidanyl-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate" # # 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 TWA "CARBOHYDRATE ISOMER" D PDB ? TWA "CARBOHYDRATE RING" pyranose PDB ? TWA "CARBOHYDRATE ANOMER" beta PDB ? TWA "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 TWA "Create component" 2020-04-01 RCSB TWA "Initial release" 2020-07-29 RCSB ##