data_44S # _chem_comp.id 44S _chem_comp.name 2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;tagatose-6-phosphate, bound form; 2-deoxy-6-O-phosphono-beta-D-lyxo-hexose; 2-deoxy-6-O-phosphono-D-lyxo-hexose; 2-deoxy-6-O-phosphono-lyxo-hexose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _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 244.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 44S _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 4S2B _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 44S "tagatose-6-phosphate, bound form" PDB ? 2 44S 2-deoxy-6-O-phosphono-beta-D-lyxo-hexose PDB ? 3 44S 2-deoxy-6-O-phosphono-D-lyxo-hexose PDB ? 4 44S 2-deoxy-6-O-phosphono-lyxo-hexose 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 44S O1P O1P O 0 1 N N N 29.055 -15.103 -24.366 -3.399 1.629 -0.357 O1P 44S 1 44S P P P 0 1 N N N 30.461 -15.399 -23.950 -3.337 0.090 0.112 P 44S 2 44S O3P O3P O 0 1 N N N 31.488 -15.368 -25.050 -3.551 0.010 1.574 O3P 44S 3 44S O2P O2P O 0 1 N N N 30.479 -16.672 -23.099 -4.484 -0.748 -0.646 O2P 44S 4 44S O6 O6 O 0 1 N N N 30.818 -14.300 -22.848 -1.894 -0.524 -0.254 O6 44S 5 44S C6 C6 C 0 1 N N N 30.855 -12.900 -23.129 -0.679 -0.064 0.343 C6 44S 6 44S C5 C5 C 0 1 N N R 30.561 -12.161 -21.831 0.500 -0.857 -0.225 C5 44S 7 44S O5 O5 O 0 1 N N N 31.709 -12.150 -21.023 0.634 -0.576 -1.620 O5 44S 8 44S C4 C4 C 0 1 N N R 30.121 -10.745 -22.104 1.784 -0.453 0.503 C4 44S 9 44S C3 C3 C 0 1 N N R 29.889 -9.784 -20.945 2.996 -1.154 -0.147 C3 44S 10 44S O3 O3 O 0 1 N N N 28.663 -9.998 -20.269 3.404 -2.285 0.625 O3 44S 11 44S C2 C2 C 0 1 N N N 29.798 -8.530 -21.765 4.079 -0.041 -0.111 C2 44S 12 44S O4 O4 O 0 1 N N N 31.058 -10.104 -22.950 1.986 0.960 0.384 O4 44S 13 44S C1 C1 C 0 1 N N R 30.932 -8.696 -22.760 3.208 1.223 -0.323 C1 44S 14 44S O1 O1 O 0 1 N Y N 30.650 -8.171 -24.041 3.859 2.372 0.223 O1 44S 15 44S H1A H1 H 0 1 N N N 29.030 -14.934 -25.301 -3.267 1.757 -1.306 H1A 44S 16 44S H2A H2 H 0 1 N N N 31.159 -17.255 -23.415 -5.381 -0.434 -0.472 H2A 44S 17 44S H61 H3 H 0 1 N N N 31.850 -12.619 -23.503 -0.544 0.995 0.124 H61 44S 18 44S H62 H4 H 0 1 N N N 30.095 -12.649 -23.884 -0.728 -0.209 1.423 H62 44S 19 44S H5 H5 H 0 1 N N N 29.744 -12.685 -21.313 0.322 -1.923 -0.084 H5 44S 20 44S HO5 H6 H 0 1 N Y N 31.523 -11.688 -20.214 0.794 0.356 -1.820 HO5 44S 21 44S H4 H7 H 0 1 N N N 29.168 -10.811 -22.649 1.716 -0.731 1.554 H4 44S 22 44S H3 H8 H 0 1 N N N 30.754 -9.762 -20.266 2.771 -1.447 -1.173 H3 44S 23 44S HO3 H9 H 0 1 N Y N 28.578 -9.371 -19.561 4.163 -2.759 0.258 HO3 44S 24 44S H2 H10 H 0 1 N N N 29.946 -7.637 -21.141 4.582 -0.013 0.856 H2 44S 25 44S H11 H11 H 0 1 N N N 28.827 -8.462 -22.278 4.797 -0.164 -0.921 H11 44S 26 44S H1 H12 H 0 1 N N N 31.857 -8.267 -22.346 3.007 1.370 -1.385 H1 44S 27 44S HO1 H13 H 0 1 N Y N 30.554 -7.228 -23.983 3.341 3.186 0.157 HO1 44S 28 # # 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 44S O3P P DOUB N N 1 44S O1P P SING N N 2 44S O1 C1 SING N N 3 44S P O2P SING N N 4 44S P O6 SING N N 5 44S C6 O6 SING N N 6 44S C6 C5 SING N N 7 44S O4 C1 SING N N 8 44S O4 C4 SING N N 9 44S C1 C2 SING N N 10 44S C4 C5 SING N N 11 44S C4 C3 SING N N 12 44S C5 O5 SING N N 13 44S C2 C3 SING N N 14 44S C3 O3 SING N N 15 44S O1P H1A SING N N 16 44S O2P H2A SING N N 17 44S C6 H61 SING N N 18 44S C6 H62 SING N N 19 44S C5 H5 SING N N 20 44S O5 HO5 SING N N 21 44S C4 H4 SING N N 22 44S C3 H3 SING N N 23 44S O3 HO3 SING N N 24 44S C2 H2 SING N N 25 44S C2 H11 SING N N 26 44S C1 H1 SING N N 27 44S O1 HO1 SING N N 28 # # 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 44S SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C1OC(O)CC1O" 44S InChI InChI 1.03 "InChI=1S/C6H13O8P/c7-3-1-5(9)14-6(3)4(8)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6-/m1/s1" 44S InChIKey InChI 1.03 YKPKUODDXPUHGL-KVTDHHQDSA-N 44S SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@@H](O)[C@@H](O1)[C@H](O)CO[P](O)(O)=O" 44S SMILES CACTVS 3.385 "O[CH]1C[CH](O)[CH](O1)[CH](O)CO[P](O)(O)=O" 44S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@@H](O[C@H]1O)[C@@H](COP(=O)(O)O)O)O" 44S SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1O)C(COP(=O)(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 44S "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose 44S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2-[(2R,3R,5R)-3,5-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dihydrogen phosphate" # # 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 44S "CARBOHYDRATE ISOMER" D PDB ? 44S "CARBOHYDRATE RING" furanose PDB ? 44S "CARBOHYDRATE ANOMER" beta PDB ? 44S "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 44S "Create component" 2015-02-11 RCSB 44S "Initial release" 2016-01-20 RCSB 44S "Other modification" 2020-07-03 RCSB 44S "Modify name" 2020-07-17 RCSB 44S "Modify synonyms" 2020-07-17 RCSB 44S "Modify internal type" 2020-07-17 RCSB 44S "Modify linking type" 2020-07-17 RCSB 44S "Modify atom id" 2020-07-17 RCSB 44S "Modify component atom id" 2020-07-17 RCSB 44S "Modify leaving atom flag" 2020-07-17 RCSB ##