data_X1P # _chem_comp.id X1P _chem_comp.name 1-O-phosphono-alpha-D-xylopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H11 O8 P" _chem_comp.mon_nstd_parent_comp_id XYS _chem_comp.pdbx_synonyms "1-O-phosphono-alpha-D-xylose; 1-O-phosphono-D-xylose; 1-O-phosphono-xylose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-05 _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 230.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X1P _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 2H5A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 X1P 1-O-phosphono-alpha-D-xylose PDB ? 2 X1P 1-O-phosphono-D-xylose PDB ? 3 X1P 1-O-phosphono-xylose 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 X1P C1 C1 C 0 1 N N R -48.246 -14.020 16.359 -0.055 -0.301 -0.778 C1 X1P 1 X1P O1 O1 O 0 1 N N N -46.995 -13.326 16.411 -0.676 -0.059 0.486 O1 X1P 2 X1P P P P 0 1 N N N -46.392 -12.773 17.801 -2.250 0.131 0.202 P X1P 3 X1P O1P O1P O 0 1 N N N -46.091 -13.964 18.681 -2.864 -1.249 -0.355 O1P X1P 4 X1P O2P O2P O 0 1 N N N -47.399 -11.850 18.464 -2.997 0.538 1.569 O2P X1P 5 X1P O3P O3P O 0 1 N N N -45.144 -12.007 17.450 -2.444 1.199 -0.804 O3P X1P 6 X1P C2 C2 C 0 1 N N R -48.059 -15.544 16.273 1.173 -1.192 -0.577 C2 X1P 7 X1P O2 O2 O 0 1 N N N -47.392 -16.055 17.425 0.768 -2.445 -0.021 O2 X1P 8 X1P C3 C3 C 0 1 N N S -47.297 -15.924 14.999 2.147 -0.495 0.380 C3 X1P 9 X1P O3 O3 O 0 1 N N N -47.074 -17.333 14.966 3.360 -1.247 0.461 O3 X1P 10 X1P C4 C4 C 0 1 N N R -48.103 -15.414 13.798 2.440 0.910 -0.156 C4 X1P 11 X1P O4 O4 O 0 1 N N N -47.424 -15.617 12.563 3.224 1.632 0.796 O4 X1P 12 X1P C5 C5 C 0 1 N N N -48.344 -13.909 13.961 1.116 1.643 -0.389 C5 X1P 13 X1P O5 O5 O 0 1 N N N -48.985 -13.580 15.208 0.340 0.941 -1.358 O5 X1P 14 X1P H1 H1 H 0 1 N N N -48.790 -13.794 17.288 -0.761 -0.802 -1.439 H1 X1P 15 X1P HO1P HO1P H 0 0 N N N -46.028 -14.746 18.145 -2.717 -1.917 0.329 HO1P X1P 16 X1P HO2P HO2P H 0 0 N N N -47.117 -11.657 19.350 -3.934 0.641 1.355 HO2P X1P 17 X1P H2 H2 H 0 1 N N N -49.059 -16.000 16.235 1.663 -1.360 -1.536 H2 X1P 18 X1P HO2 HO2 H 0 1 N Y N -46.469 -16.169 17.232 0.154 -2.845 -0.652 HO2 X1P 19 X1P H3 H3 H 0 1 N N N -46.302 -15.457 14.970 1.697 -0.421 1.370 H3 X1P 20 X1P HO3 HO3 H 0 1 N Y N -47.024 -17.625 14.063 3.942 -0.774 1.071 HO3 X1P 21 X1P H4 H4 H 0 1 N N N -49.046 -15.979 13.773 2.986 0.836 -1.096 H4 X1P 22 X1P HO4 HO4 H 0 1 N Y N -48.058 -15.662 11.857 3.382 2.509 0.421 HO4 X1P 23 X1P H51 H51 H 0 1 N N N -49.011 -13.588 13.148 0.563 1.697 0.548 H51 X1P 24 X1P H52 H52 H 0 1 N N N -47.372 -13.396 13.924 1.319 2.652 -0.748 H52 X1P 25 # # 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 X1P C1 O1 SING N N 1 X1P C1 C2 SING N N 2 X1P C1 O5 SING N N 3 X1P C1 H1 SING N N 4 X1P O1 P SING N N 5 X1P P O1P SING N N 6 X1P P O2P SING N N 7 X1P P O3P DOUB N N 8 X1P O1P HO1P SING N N 9 X1P O2P HO2P SING N N 10 X1P C2 O2 SING N N 11 X1P C2 C3 SING N N 12 X1P C2 H2 SING N N 13 X1P O2 HO2 SING N N 14 X1P C3 O3 SING N N 15 X1P C3 C4 SING N N 16 X1P C3 H3 SING N N 17 X1P O3 HO3 SING N N 18 X1P C4 O4 SING N N 19 X1P C4 C5 SING N N 20 X1P C4 H4 SING N N 21 X1P O4 HO4 SING N N 22 X1P C5 O5 SING N N 23 X1P C5 H51 SING N N 24 X1P C5 H52 SING N N 25 # # 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 X1P SMILES ACDLabs 10.04 "O=P(OC1OCC(O)C(O)C1O)(O)O" X1P SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@H]1O" X1P SMILES CACTVS 3.341 "O[CH]1CO[CH](O[P](O)(O)=O)[CH](O)[CH]1O" X1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O" X1P SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(O1)OP(=O)(O)O)O)O)O" X1P InChI InChI 1.03 "InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1" X1P InChIKey InChI 1.03 ILXHFXFPPZGENN-KKQCNMDGSA-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 X1P "SYSTEMATIC NAME" ACDLabs 10.04 1-O-phosphono-alpha-D-xylopyranose X1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id X1P _pdbx_chem_comp_related.related_comp_id XYS _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 X1P C1 XYS C1 "Carbohydrate core" 2 X1P C2 XYS C2 "Carbohydrate core" 3 X1P C3 XYS C3 "Carbohydrate core" 4 X1P C4 XYS C4 "Carbohydrate core" 5 X1P C5 XYS C5 "Carbohydrate core" 6 X1P O1 XYS O1 "Carbohydrate core" 7 X1P O2 XYS O2 "Carbohydrate core" 8 X1P O3 XYS O3 "Carbohydrate core" 9 X1P O4 XYS O4 "Carbohydrate core" 10 X1P O5 XYS O5 "Carbohydrate core" 11 X1P H1 XYS H1 "Carbohydrate core" 12 X1P H2 XYS H2 "Carbohydrate core" 13 X1P H3 XYS H3 "Carbohydrate core" 14 X1P H4 XYS H4 "Carbohydrate core" 15 X1P H51 XYS H51 "Carbohydrate core" 16 X1P H52 XYS H52 "Carbohydrate core" 17 X1P HO2 XYS HO2 "Carbohydrate core" 18 X1P HO3 XYS HO3 "Carbohydrate core" 19 X1P HO4 XYS HO4 "Carbohydrate core" # # 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 X1P "CARBOHYDRATE ISOMER" D PDB ? X1P "CARBOHYDRATE RING" pyranose PDB ? X1P "CARBOHYDRATE ANOMER" alpha PDB ? X1P "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 X1P "Create component" 2006-06-05 PDBJ X1P "Modify descriptor" 2011-06-04 RCSB X1P "Other modification" 2020-07-03 RCSB X1P "Modify parent residue" 2020-07-17 RCSB X1P "Modify name" 2020-07-17 RCSB X1P "Modify synonyms" 2020-07-17 RCSB X1P "Modify internal type" 2020-07-17 RCSB X1P "Modify linking type" 2020-07-17 RCSB X1P "Modify leaving atom flag" 2020-07-17 RCSB ##