data_63T # _chem_comp.id 63T _chem_comp.name "[(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-21 _chem_comp.pdbx_modified_date 2016-09-09 _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 212.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63T _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 5HQF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 63T "O5'" O1 O 0 1 N N N -6.031 2.875 5.594 1.104 -0.007 -0.459 "O5'" 63T 1 63T "C5'" C1 C 0 1 N N N -7.176 3.698 5.807 0.046 0.532 0.335 "C5'" 63T 2 63T "C4'" C2 C 0 1 N N R -8.001 3.947 4.529 -1.267 0.462 -0.449 "C4'" 63T 3 63T "O4'" O2 O 0 1 N N N -7.081 4.740 3.795 -1.661 -0.925 -0.636 "O4'" 63T 4 63T "C3'" C3 C 0 1 N N S -8.384 2.707 3.673 -2.398 1.138 0.353 "C3'" 63T 5 63T "O3'" O3 O 0 1 N N N -9.646 3.016 3.023 -2.752 2.395 -0.228 "O3'" 63T 6 63T "C2'" C4 C 0 1 N N N -7.274 2.626 2.632 -3.553 0.118 0.217 "C2'" 63T 7 63T "C1'" C5 C 0 1 N N N -6.666 4.036 2.703 -2.825 -1.191 -0.029 "C1'" 63T 8 63T "O1'" O4 O 0 1 N N N -5.845 4.346 1.868 -3.229 -2.289 0.272 "O1'" 63T 9 63T P P1 P 0 1 N N N -4.687 3.020 6.390 2.628 -0.092 0.052 P 63T 10 63T O1P O5 O 0 1 N N N -3.959 1.734 6.207 2.678 -0.823 1.338 O1P 63T 11 63T O2P O6 O 0 1 N N N -4.984 3.554 7.744 3.519 -0.868 -1.042 O2P 63T 12 63T O1 O7 O 0 1 N Y N -3.866 3.695 5.761 3.209 1.396 0.258 O1 63T 13 63T "H5'1" H1 H 0 0 N N N -6.839 4.669 6.198 -0.049 -0.045 1.255 "H5'1" 63T 14 63T "H5'2" H2 H 0 0 N N N -7.823 3.208 6.549 0.268 1.571 0.580 "H5'2" 63T 15 63T "H4'" H3 H 0 1 N N N -8.909 4.514 4.780 -1.151 0.951 -1.416 "H4'" 63T 16 63T "H3'" H4 H 0 1 N N N -8.432 1.797 4.288 -2.112 1.263 1.398 "H3'" 63T 17 63T H1 H5 H 0 1 N N N -10.335 3.066 3.675 -3.459 2.859 0.240 H1 63T 18 63T "H2'2" H6 H 0 0 N N N -7.679 2.415 1.631 -4.135 0.069 1.137 "H2'2" 63T 19 63T "H2'1" H7 H 0 0 N N N -6.533 1.857 2.897 -4.191 0.370 -0.631 "H2'1" 63T 20 63T H2 H8 H 0 1 N N N -4.644 2.959 8.401 4.451 -0.957 -0.799 H2 63T 21 63T H3 H9 H 0 1 N N N -3.165 3.134 5.450 3.207 1.934 -0.545 H3 63T 22 # 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 63T "O1'" "C1'" DOUB N N 1 63T "C2'" "C1'" SING N N 2 63T "C2'" "C3'" SING N N 3 63T "C1'" "O4'" SING N N 4 63T "O3'" "C3'" SING N N 5 63T "C3'" "C4'" SING N N 6 63T "O4'" "C4'" SING N N 7 63T "C4'" "C5'" SING N N 8 63T "O5'" "C5'" SING N N 9 63T "O5'" P SING N N 10 63T O1P P DOUB N N 11 63T P O2P SING N N 12 63T P O1 SING N N 13 63T "C5'" "H5'1" SING N N 14 63T "C5'" "H5'2" SING N N 15 63T "C4'" "H4'" SING N N 16 63T "C3'" "H3'" SING N N 17 63T "O3'" H1 SING N N 18 63T "C2'" "H2'2" SING N N 19 63T "C2'" "H2'1" SING N N 20 63T O2P H2 SING N N 21 63T O1 H3 SING N N 22 # 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 63T SMILES ACDLabs 12.01 "O(CC1OC(CC1O)=O)P(O)(O)=O" 63T InChI InChI 1.03 "InChI=1S/C5H9O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-4,6H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1" 63T InChIKey InChI 1.03 HVOUTFMBJJOKCH-IUYQGCFVSA-N 63T SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CC(=O)O[C@@H]1CO[P](O)(O)=O" 63T SMILES CACTVS 3.385 "O[CH]1CC(=O)O[CH]1CO[P](O)(O)=O" 63T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@@H]([C@H](OC1=O)COP(=O)(O)O)O" 63T SMILES "OpenEye OEToolkits" 2.0.4 "C1C(C(OC1=O)COP(=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 63T "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)" 63T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{S})-3-oxidanyl-5-oxidanylidene-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 63T "Create component" 2016-01-21 EBI 63T "Initial release" 2016-09-14 RCSB #