data_XBP # _chem_comp.id XBP _chem_comp.name XYLULOSE-1,5-BISPHOSPHATE _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H12 O11 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 310.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XBP _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 1RSC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XBP C1 C1 C 0 1 N N N 108.326 52.156 -16.457 0.110 -0.337 -2.356 C1 XBP 1 XBP C2 C2 C 0 1 N N N 107.790 52.285 -15.034 1.192 -0.128 -1.329 C2 XBP 2 XBP C3 C3 C 0 1 N N S 108.213 51.277 -13.959 1.040 -0.707 0.054 C3 XBP 3 XBP C4 C4 C 0 1 N N R 109.749 51.090 -13.921 0.340 0.310 0.957 C4 XBP 4 XBP C5 C5 C 0 1 N N N 110.160 50.361 -12.637 0.185 -0.277 2.362 C5 XBP 5 XBP O1 O1 O 0 1 N N N 107.707 53.069 -17.420 0.484 0.301 -3.579 O1 XBP 6 XBP O2 O2 O 0 1 N N N 106.969 53.157 -14.765 2.182 0.502 -1.613 O2 XBP 7 XBP O3 O3 O 0 1 N N N 107.582 50.021 -14.233 2.330 -1.011 0.588 O3 XBP 8 XBP O4 O4 O 0 1 N N N 110.169 50.269 -15.018 1.122 1.504 1.024 O4 XBP 9 XBP O5 O5 O 0 1 N N N 111.512 50.304 -12.191 -0.467 0.672 3.206 O5 XBP 10 XBP P1 P1 P 0 1 N N N 108.298 53.631 -18.692 -0.710 0.039 -4.626 P1 XBP 11 XBP P2 P2 P 0 1 N N N 112.478 49.181 -12.292 -0.597 -0.007 4.659 P2 XBP 12 XBP O1P O1P O 0 1 N N N 109.622 54.377 -18.236 -1.965 0.615 -4.095 O1P XBP 13 XBP O2P O2P O 0 1 N N N 107.169 54.606 -19.265 -0.353 0.735 -6.033 O2P XBP 14 XBP O3P O3P O 0 1 N N N 108.534 52.349 -19.578 -0.895 -1.544 -4.843 O3P XBP 15 XBP O4P O4P O 0 1 N N N 112.218 48.270 -11.037 0.752 -0.328 5.175 O4P XBP 16 XBP O5P O5P O 0 1 N N N 113.869 49.944 -12.242 -1.328 1.013 5.667 O5P XBP 17 XBP O6P O6P O 0 1 N N N 112.150 48.456 -13.705 -1.463 -1.359 4.544 O6P XBP 18 XBP H11 1H1 H 0 1 N N N 109.434 52.272 -16.467 -0.023 -1.404 -2.531 H11 XBP 19 XBP H12 2H1 H 0 1 N N N 108.242 51.101 -16.810 -0.823 0.091 -1.993 H12 XBP 20 XBP H3 H3 H 0 1 N N N 107.896 51.667 -12.963 0.444 -1.618 0.003 H3 XBP 21 XBP H4 H4 H 0 1 N N N 110.218 52.100 -13.973 -0.643 0.542 0.550 H4 XBP 22 XBP H51 1H5 H 0 1 N N N 109.546 50.775 -11.802 -0.410 -1.188 2.311 H51 XBP 23 XBP H52 2H5 H 0 1 N N N 109.783 49.313 -12.708 1.169 -0.509 2.769 H52 XBP 24 XBP HO3 HO3 H 0 1 N N N 107.844 49.396 -13.566 2.823 -0.180 0.616 HO3 XBP 25 XBP HO4 HO4 H 0 1 N N N 111.111 50.154 -14.994 1.982 1.255 1.389 HO4 XBP 26 XBP HOP2 2HOP H 0 0 N N N 107.540 54.959 -20.064 -1.092 0.555 -6.629 HOP2 XBP 27 XBP HOP3 3HOP H 0 0 N N N 108.905 52.702 -20.377 -0.056 -1.879 -5.188 HOP3 XBP 28 XBP HOP5 5HOP H 0 0 N N N 114.487 49.225 -12.306 -1.385 0.568 6.523 HOP5 XBP 29 XBP HOP6 6HOP H 0 0 N N N 112.768 47.737 -13.769 -2.332 -1.106 4.204 HOP6 XBP 30 # 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 XBP C1 C2 SING N N 1 XBP C1 O1 SING N N 2 XBP C1 H11 SING N N 3 XBP C1 H12 SING N N 4 XBP C2 C3 SING N N 5 XBP C2 O2 DOUB N N 6 XBP C3 C4 SING N N 7 XBP C3 O3 SING N N 8 XBP C3 H3 SING N N 9 XBP C4 C5 SING N N 10 XBP C4 O4 SING N N 11 XBP C4 H4 SING N N 12 XBP C5 O5 SING N N 13 XBP C5 H51 SING N N 14 XBP C5 H52 SING N N 15 XBP O1 P1 SING N N 16 XBP O3 HO3 SING N N 17 XBP O4 HO4 SING N N 18 XBP O5 P2 SING N N 19 XBP P1 O1P DOUB N N 20 XBP P1 O2P SING N N 21 XBP P1 O3P SING N N 22 XBP P2 O4P DOUB N N 23 XBP P2 O5P SING N N 24 XBP P2 O6P SING N N 25 XBP O2P HOP2 SING N N 26 XBP O3P HOP3 SING N N 27 XBP O5P HOP5 SING N N 28 XBP O6P HOP6 SING N N 29 # 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 XBP SMILES ACDLabs 10.04 "O=P(O)(O)OCC(=O)C(O)C(O)COP(=O)(O)O" XBP SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@H](O)C(=O)CO[P](O)(O)=O" XBP SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)C(=O)CO[P](O)(O)=O" XBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O" XBP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O" XBP InChI InChI 1.03 "InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5+/m1/s1" XBP InChIKey InChI 1.03 YAHZABJORDUQGO-WUJLRWPWSA-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 XBP "SYSTEMATIC NAME" ACDLabs 10.04 1,5-di-O-phosphono-D-xylulose XBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,4R)-3,4-dihydroxy-2-oxo-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 XBP "Create component" 1999-07-08 PDBJ XBP "Modify descriptor" 2011-06-04 RCSB #