data_XDP # _chem_comp.id XDP _chem_comp.name D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H14 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 328.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XDP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RCO _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 XDP C1 C1 C 0 1 N N N -58.224 85.724 9.103 0.219 -0.093 -2.436 C1 XDP 1 XDP C2 C2 C 0 1 N N N -58.871 85.500 10.469 -0.661 -0.223 -1.192 C2 XDP 2 XDP C3 C3 C 0 1 N N S -57.943 85.312 11.634 0.203 -0.090 0.062 C3 XDP 3 XDP C4 C4 C 0 1 N N R -56.846 86.289 11.775 -0.677 -0.221 1.306 C4 XDP 4 XDP C5 C5 C 0 1 N N N -56.335 86.197 13.203 0.187 -0.087 2.560 C5 XDP 5 XDP O1 O1 O 0 1 N N N -59.137 85.648 8.056 -0.588 -0.217 -3.607 O1 XDP 6 XDP O21 O21 O 0 1 N N N -59.688 86.558 10.782 -1.303 -1.500 -1.194 O21 XDP 7 XDP O22 O22 O 0 1 N N N -59.700 84.385 10.449 -1.651 0.806 -1.199 O22 XDP 8 XDP O3 O3 O 0 1 N N N -57.466 83.991 11.550 0.845 1.186 0.065 O3 XDP 9 XDP O4 O4 O 0 1 N N N -55.731 86.048 11.012 -1.667 0.809 1.298 O4 XDP 10 XDP O5 O5 O 0 1 N N N -55.499 87.279 13.569 -0.635 -0.209 3.722 O5 XDP 11 XDP P1 P1 P 0 1 N N N -59.031 86.451 6.681 0.397 -0.071 -4.871 P1 XDP 12 XDP P2 P2 P 0 1 N N N -53.936 87.290 13.856 0.335 -0.060 4.998 P2 XDP 13 XDP O1P O1P O 0 1 N N N -60.184 86.160 5.777 1.421 -1.139 -4.824 O1P XDP 14 XDP O2P O2P O 0 1 N N N -57.776 85.889 5.978 -0.451 -0.202 -6.233 O2P XDP 15 XDP O3P O3P O 0 1 N N N -58.741 87.851 7.013 1.119 1.366 -4.825 O3P XDP 16 XDP O4P O4P O 0 1 N N N -53.610 88.722 14.034 0.999 1.261 4.961 O4P XDP 17 XDP O5P O5P O 0 1 N N N -53.339 86.749 12.573 -0.530 -0.188 6.349 O5P XDP 18 XDP O6P O6P O 0 1 N N N -53.797 86.350 14.970 1.449 -1.222 4.963 O6P XDP 19 XDP H11 1H1 H 0 1 N N N -57.667 86.689 9.078 0.709 0.880 -2.434 H11 XDP 20 XDP H12 2H1 H 0 1 N N N -57.373 85.020 8.943 0.974 -0.879 -2.430 H12 XDP 21 XDP H3 H3 H 0 1 N N N -58.526 85.502 12.564 0.958 -0.876 0.068 H3 XDP 22 XDP H4 H4 H 0 1 N N N -57.286 87.264 11.461 -1.167 -1.195 1.304 H4 XDP 23 XDP H51 1H5 H 0 1 N N N -57.181 86.090 13.920 0.942 -0.874 2.566 H51 XDP 24 XDP H52 2H5 H 0 1 N N N -55.821 85.222 13.378 0.677 0.886 2.562 H52 XDP 25 XDP HO21 1HO2 H 0 0 N N N -60.090 86.418 11.631 -0.602 -2.166 -1.189 HO21 XDP 26 XDP HO22 2HO2 H 0 0 N N N -60.102 84.245 11.298 -1.177 1.649 -1.197 HO22 XDP 27 XDP HO3 HO3 H 0 1 N N N -56.878 83.872 12.287 0.143 1.851 0.059 HO3 XDP 28 XDP HO4 HO4 H 0 1 N N N -55.024 86.676 11.102 -1.193 1.652 1.300 HO4 XDP 29 XDP HOP2 2HOP H 0 0 N N N -57.712 86.367 5.159 0.175 -0.109 -6.963 HOP2 XDP 30 XDP HOP3 3HOP H 0 0 N N N -58.677 88.329 6.194 0.418 2.032 -4.858 HOP3 XDP 31 XDP HOP5 5HOP H 0 0 N N N -52.404 86.755 12.744 0.086 -0.093 7.087 HOP5 XDP 32 XDP HOP6 6HOP H 0 0 N N N -52.862 86.356 15.141 0.976 -2.064 4.988 HOP6 XDP 33 # 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 XDP C1 C2 SING N N 1 XDP C1 O1 SING N N 2 XDP C1 H11 SING N N 3 XDP C1 H12 SING N N 4 XDP C2 C3 SING N N 5 XDP C2 O21 SING N N 6 XDP C2 O22 SING N N 7 XDP C3 C4 SING N N 8 XDP C3 O3 SING N N 9 XDP C3 H3 SING N N 10 XDP C4 C5 SING N N 11 XDP C4 O4 SING N N 12 XDP C4 H4 SING N N 13 XDP C5 O5 SING N N 14 XDP C5 H51 SING N N 15 XDP C5 H52 SING N N 16 XDP O1 P1 SING N N 17 XDP O21 HO21 SING N N 18 XDP O22 HO22 SING N N 19 XDP O3 HO3 SING N N 20 XDP O4 HO4 SING N N 21 XDP O5 P2 SING N N 22 XDP P1 O1P DOUB N N 23 XDP P1 O2P SING N N 24 XDP P1 O3P SING N N 25 XDP P2 O4P DOUB N N 26 XDP P2 O5P SING N N 27 XDP P2 O6P SING N N 28 XDP O2P HOP2 SING N N 29 XDP O3P HOP3 SING N N 30 XDP O5P HOP5 SING N N 31 XDP O6P HOP6 SING N N 32 # 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 XDP SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)(O)COP(=O)(O)O" XDP SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@H](O)C(O)(O)CO[P](O)(O)=O" XDP SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)C(O)(O)CO[P](O)(O)=O" XDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H](C(COP(=O)(O)O)(O)O)O)O)OP(=O)(O)O" XDP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(COP(=O)(O)O)(O)O)O)O)OP(=O)(O)O" XDP InChI InChI 1.03 "InChI=1S/C5H14O12P2/c6-3(1-16-18(10,11)12)4(7)5(8,9)2-17-19(13,14)15/h3-4,6-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+/m1/s1" XDP InChIKey InChI 1.03 XXHQHBUKQCAIGV-DMTCNVIQSA-N # 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 XDP "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S)-2,3,4,4-tetrahydroxy-5-(phosphonooxy)pentyl dihydrogen phosphate (non-preferred name)" XDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,4R)-2,2,3,4-tetrahydroxy-5-phosphonooxy-pentyl] 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 XDP "Create component" 1999-07-08 RCSB XDP "Modify descriptor" 2011-06-04 RCSB #