data_OI7 # _chem_comp.id OI7 _chem_comp.name "1,7-di-O-phosphono-beta-D-altro-hept-2-ulofuranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H16 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1,7-di-O-phosphono-beta-D-altro-hept-2-ulose; 1,7-di-O-phosphono-D-altro-hept-2-ulose; 1,7-di-O-phosphono-altro-hept-2-ulose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-21 _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 370.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OI7 _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 3OI7 _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 OI7 "1,7-di-O-phosphono-beta-D-altro-hept-2-ulose" PDB ? 2 OI7 "1,7-di-O-phosphono-D-altro-hept-2-ulose" PDB ? 3 OI7 "1,7-di-O-phosphono-altro-hept-2-ulose" 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 OI7 C4 C4 C 0 1 N N S 12.785 -14.618 29.015 0.418 -2.962 -0.294 C4 OI7 1 OI7 C5 C5 C 0 1 N N R 12.413 -13.582 30.014 -0.160 -1.525 -0.367 C5 OI7 2 OI7 C6 C6 C 0 1 N N R 13.716 -13.292 30.726 -1.666 -1.536 -0.101 C6 OI7 3 OI7 C7 C7 C 0 1 N N N 13.754 -13.783 32.132 -2.208 -0.108 -0.179 C7 OI7 4 OI7 O7 O7 O 0 1 N N N 15.098 -13.907 32.489 -3.591 -0.102 0.184 O7 OI7 5 OI7 O6 O6 O 0 1 N N N 14.728 -13.959 30.061 -2.317 -2.347 -1.081 O6 OI7 6 OI7 O5 O5 O 0 1 N N N 11.850 -12.411 29.383 0.538 -0.828 0.687 O5 OI7 7 OI7 O4 O4 O 0 1 N N N 12.265 -15.867 29.202 0.300 -3.623 -1.556 O4 OI7 8 OI7 C3 C3 C 0 1 N N S 12.416 -13.917 27.694 1.903 -2.697 0.054 C3 OI7 9 OI7 O3 O3 O 0 1 N N N 13.579 -13.499 26.886 2.369 -3.649 1.012 O3 OI7 10 OI7 C2 C2 C 0 1 N N R 11.412 -12.784 28.063 1.902 -1.279 0.658 C2 OI7 11 OI7 O2 O2 O 0 1 N N N 11.517 -11.788 27.119 2.431 -1.317 1.985 O2 OI7 12 OI7 C1 C1 C 0 1 N N N 9.959 -13.160 28.041 2.741 -0.342 -0.213 C1 OI7 13 OI7 O1 O1 O 0 1 N N N 9.380 -12.688 26.862 2.735 0.969 0.355 O1 OI7 14 OI7 P1 P1 P 0 1 N N N 7.843 -12.778 26.556 3.518 2.213 -0.302 P1 OI7 15 OI7 O1P O1P O 0 1 N N N 7.345 -14.241 26.501 5.103 1.933 -0.256 O1P OI7 16 OI7 O3P O3P O 0 1 N N N 7.671 -12.095 25.184 3.087 2.381 -1.708 O3P OI7 17 OI7 O2P O2P O 0 1 N N N 7.060 -12.065 27.649 3.186 3.553 0.525 O2P OI7 18 OI7 P2 P2 P 0 1 N N N 15.606 -13.466 33.907 -4.485 1.236 0.212 P2 OI7 19 OI7 O5P O5P O 0 1 N N N 17.071 -13.972 34.138 -4.620 1.823 -1.281 O5P OI7 20 OI7 O4P O4P O 0 1 N N N 14.578 -14.026 34.946 -5.948 0.892 0.788 O4P OI7 21 OI7 O6P O6P O 0 1 N N N 15.672 -11.911 33.998 -3.837 2.244 1.081 O6P OI7 22 OI7 H4 H4 H 0 1 N N N 13.845 -14.907 29.074 -0.070 -3.538 0.492 H4 OI7 23 OI7 H5 H5 H 0 1 N N N 11.628 -13.914 30.709 0.054 -1.074 -1.336 H5 OI7 24 OI7 H6 H6 H 0 1 N N N 13.829 -12.198 30.735 -1.857 -1.944 0.892 H6 OI7 25 OI7 H7 H7 H 0 1 N N N 13.247 -13.069 32.798 -1.651 0.530 0.507 H7 OI7 26 OI7 H7A H7A H 0 1 N N N 13.248 -14.757 32.209 -2.098 0.268 -1.196 H7A OI7 27 OI7 HO6 HO6 H 0 1 N N N 15.557 -13.790 30.493 -2.191 -2.043 -1.990 HO6 OI7 28 OI7 HO4 HO4 H 0 1 N N N 12.552 -16.207 30.041 0.648 -4.526 -1.561 HO4 OI7 29 OI7 H3 H3 H 0 1 N N N 11.931 -14.620 27.001 2.517 -2.728 -0.846 H3 OI7 30 OI7 HO3 HO3 H 0 1 N N N 13.277 -13.076 26.091 2.336 -4.565 0.705 HO3 OI7 31 OI7 HO2 HO2 H 0 1 N N N 11.210 -12.112 26.280 2.458 -0.454 2.422 HO2 OI7 32 OI7 H1 H1 H 0 1 N N N 9.861 -14.255 28.087 3.766 -0.712 -0.262 H1 OI7 33 OI7 H1A H1A H 0 1 N N N 9.450 -12.712 28.907 2.320 -0.305 -1.218 H1A OI7 34 OI7 HO1P HO1P H 0 0 N N N 7.028 -14.435 25.627 5.456 1.813 0.636 HO1P OI7 35 OI7 HO2P HO2P H 0 0 N N N 6.603 -11.320 27.277 3.625 4.345 0.185 HO2P OI7 36 OI7 HO5P HO5P H 0 0 N N N 17.645 -13.228 34.277 -5.037 1.215 -1.906 HO5P OI7 37 OI7 HO4P HO4P H 0 0 N N N 14.193 -13.306 35.431 -6.542 1.654 0.834 HO4P OI7 38 # # 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 OI7 C3 C4 SING N N 1 OI7 C4 O4 SING N N 2 OI7 C4 C5 SING N N 3 OI7 C4 H4 SING N N 4 OI7 O5 C5 SING N N 5 OI7 C5 C6 SING N N 6 OI7 C5 H5 SING N N 7 OI7 O6 C6 SING N N 8 OI7 C6 C7 SING N N 9 OI7 C6 H6 SING N N 10 OI7 C7 O7 SING N N 11 OI7 C7 H7 SING N N 12 OI7 C7 H7A SING N N 13 OI7 O7 P2 SING N N 14 OI7 O6 HO6 SING N N 15 OI7 C2 O5 SING N N 16 OI7 O4 HO4 SING N N 17 OI7 O3 C3 SING N N 18 OI7 C3 C2 SING N N 19 OI7 C3 H3 SING N N 20 OI7 O3 HO3 SING N N 21 OI7 O2 C2 SING N N 22 OI7 C1 C2 SING N N 23 OI7 O2 HO2 SING N N 24 OI7 O1 C1 SING N N 25 OI7 C1 H1 SING N N 26 OI7 C1 H1A SING N N 27 OI7 P1 O1 SING N N 28 OI7 O3P P1 DOUB N N 29 OI7 O1P P1 SING N N 30 OI7 P1 O2P SING N N 31 OI7 O1P HO1P SING N N 32 OI7 O2P HO2P SING N N 33 OI7 P2 O6P DOUB N N 34 OI7 P2 O5P SING N N 35 OI7 P2 O4P SING N N 36 OI7 O5P HO5P SING N N 37 OI7 O4P HO4P SING N N 38 # # 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 OI7 SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C1OC(O)(COP(=O)(O)O)C(O)C1O" OI7 SMILES_CANONICAL CACTVS 3.370 "O[C@H](CO[P](O)(O)=O)[C@H]1O[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" OI7 SMILES CACTVS 3.370 "O[CH](CO[P](O)(O)=O)[CH]1O[C](O)(CO[P](O)(O)=O)[CH](O)[CH]1O" OI7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" OI7 SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" OI7 InChI InChI 1.03 "InChI=1S/C7H16O13P2/c8-3(1-18-21(12,13)14)5-4(9)6(10)7(11,20-5)2-19-22(15,16)17/h3-6,8-11H,1-2H2,(H2,12,13,14)(H2,15,16,17)/t3-,4-,5-,6+,7-/m1/s1" OI7 InChIKey InChI 1.03 YCQNLCZEHKXXNQ-BNWJMWRWSA-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 OI7 "SYSTEMATIC NAME" ACDLabs 12.01 "1,7-di-O-phosphono-beta-D-altro-hept-2-ulofuranose" OI7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R)-2-hydroxy-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]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 OI7 "CARBOHYDRATE ISOMER" D PDB ? OI7 "CARBOHYDRATE RING" furanose PDB ? OI7 "CARBOHYDRATE ANOMER" beta PDB ? OI7 "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 OI7 "Create component" 2010-10-21 RCSB OI7 "Modify descriptor" 2011-06-04 RCSB OI7 "Other modification" 2020-07-03 RCSB OI7 "Modify synonyms" 2020-07-17 RCSB OI7 "Modify internal type" 2020-07-17 RCSB OI7 "Modify linking type" 2020-07-17 RCSB ##