data_QIF # _chem_comp.id QIF _chem_comp.name 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 O9 P" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose; 1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose; 1-deoxy-7-O-phosphono-gluco-hept-2-ulose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-09 _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 274.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QIF _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 6N1E _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 QIF 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose PDB ? 2 QIF 1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose PDB ? 3 QIF 1-deoxy-7-O-phosphono-gluco-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 QIF C1 C1 C 0 1 N N S 28.649 49.164 16.494 -2.016 1.378 0.010 C1 QIF 1 QIF C2 C2 C 0 1 N N R 29.687 50.321 16.547 -3.084 0.382 -0.449 C2 QIF 2 QIF C3 C3 C 0 1 N N S 29.059 51.558 17.024 -2.790 -0.989 0.166 C3 QIF 3 QIF C4 C4 C 0 1 N N S 27.891 51.941 16.162 -1.378 -1.426 -0.237 C4 QIF 4 QIF C5 C5 C 0 1 N N R 26.832 50.808 16.213 -0.376 -0.360 0.213 C5 QIF 5 QIF C6 C6 C 0 1 N N N 25.617 51.155 15.351 1.031 -0.759 -0.238 C6 QIF 6 QIF C7 C7 C 0 1 N N N 29.117 48.288 16.001 -2.268 2.736 -0.648 C7 QIF 7 QIF O1 O1 O 0 1 N Y N 28.296 48.845 17.760 -2.074 1.518 1.431 O1 QIF 8 QIF O2P O2P O 0 1 N N N 25.540 52.570 11.690 4.042 -1.277 0.420 O2P QIF 9 QIF O2 O2 O 0 1 N N N 30.798 49.969 17.456 -4.371 0.832 -0.021 O2 QIF 10 QIF O1P O1P O 0 1 N N N 23.954 53.087 13.587 4.337 1.194 0.845 O1P QIF 11 QIF O3 O3 O 0 1 N N N 30.058 52.661 17.034 -3.740 -1.942 -0.316 O3 QIF 12 QIF O3P O3P O 0 1 N N N 24.054 50.822 12.586 3.848 0.268 -1.566 O3P QIF 13 QIF O4 O4 O 0 1 N N N 27.379 53.178 16.601 -1.066 -2.671 0.390 O4 QIF 14 QIF O5 O5 O 0 1 N N N 27.403 49.539 15.743 -0.724 0.897 -0.370 O5 QIF 15 QIF O6 O6 O 0 1 N N N 26.033 51.595 14.073 1.980 0.173 0.282 O6 QIF 16 QIF P P P 0 1 N N N 24.867 52.029 12.960 3.562 0.060 0.004 P QIF 17 QIF H2 H1 H 0 1 N N N 30.082 50.478 15.533 -3.068 0.306 -1.536 H2 QIF 18 QIF H3 H2 H 0 1 N N N 28.698 51.402 18.051 -2.857 -0.924 1.251 H3 QIF 19 QIF H4 H3 H 0 1 N N N 28.239 52.031 15.122 -1.326 -1.540 -1.320 H4 QIF 20 QIF H5 H4 H 0 1 N N N 26.500 50.694 17.255 -0.398 -0.276 1.300 H5 QIF 21 QIF H61 H5 H 0 1 N N N 25.041 51.954 15.840 1.262 -1.758 0.133 H61 QIF 22 QIF H62 H6 H 0 1 N N N 24.984 50.262 15.239 1.077 -0.757 -1.327 H62 QIF 23 QIF H7 H7 H 0 1 N N N 30.031 48.006 16.544 -3.253 3.102 -0.359 H7 QIF 24 QIF H8 H8 H 0 1 N N N 28.412 47.444 16.007 -1.507 3.445 -0.321 H8 QIF 25 QIF H9 H9 H 0 1 N N N 29.373 48.545 14.962 -2.223 2.629 -1.732 H9 QIF 26 QIF HO1 H10 H 0 1 N Y N 29.071 48.604 18.254 -1.423 2.135 1.792 HO1 QIF 27 QIF HO2 H11 H 0 1 N Y N 31.425 50.682 17.481 -5.098 0.248 -0.278 HO2 QIF 28 QIF H12 H12 H 0 1 N N N 23.981 53.880 13.064 5.297 1.185 0.726 H12 QIF 29 QIF HO3 H13 H 0 1 N Y N 30.796 52.416 17.580 -3.614 -2.835 0.034 HO3 QIF 30 QIF H14 H14 H 0 1 N N N 24.135 50.661 11.653 3.559 1.125 -1.909 H14 QIF 31 QIF HO4 H15 H 0 1 N Y N 28.060 53.838 16.552 -1.662 -3.393 0.149 HO4 QIF 32 # # 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 QIF O2P P DOUB N N 1 QIF O3P P SING N N 2 QIF P O1P SING N N 3 QIF P O6 SING N N 4 QIF O6 C6 SING N N 5 QIF C6 C5 SING N N 6 QIF O5 C5 SING N N 7 QIF O5 C1 SING N N 8 QIF C7 C1 SING N N 9 QIF C4 C5 SING N N 10 QIF C4 O4 SING N N 11 QIF C4 C3 SING N N 12 QIF C1 C2 SING N N 13 QIF C1 O1 SING N N 14 QIF C2 C3 SING N N 15 QIF C2 O2 SING N N 16 QIF C3 O3 SING N N 17 QIF C2 H2 SING N N 18 QIF C3 H3 SING N N 19 QIF C4 H4 SING N N 20 QIF C5 H5 SING N N 21 QIF C6 H61 SING N N 22 QIF C6 H62 SING N N 23 QIF C7 H7 SING N N 24 QIF C7 H8 SING N N 25 QIF C7 H9 SING N N 26 QIF O1 HO1 SING N N 27 QIF O2 HO2 SING N N 28 QIF O1P H12 SING N N 29 QIF O3 HO3 SING N N 30 QIF O3P H14 SING N N 31 QIF O4 HO4 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 QIF SMILES ACDLabs 12.01 "C1(C(C(O)C(C(COP(=O)(O)O)O1)O)O)(O)C" QIF InChI InChI 1.03 "InChI=1S/C7H15O9P/c1-7(11)6(10)5(9)4(8)3(16-7)2-15-17(12,13)14/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7+/m1/s1" QIF InChIKey InChI 1.03 DFHDZDLZUMUBKN-ZFYZTMLRSA-N QIF SMILES_CANONICAL CACTVS 3.385 "C[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" QIF SMILES CACTVS 3.385 "C[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" QIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O" QIF SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(C(C(C(O1)COP(=O)(O)O)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 QIF "SYSTEMATIC NAME" ACDLabs 12.01 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose QIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methyl-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id QIF _pdbx_chem_comp_related.related_comp_id GLC _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 QIF C1 GLC C1 "Carbohydrate core" 2 QIF C2 GLC C2 "Carbohydrate core" 3 QIF C3 GLC C3 "Carbohydrate core" 4 QIF C4 GLC C4 "Carbohydrate core" 5 QIF C5 GLC C5 "Carbohydrate core" 6 QIF C6 GLC C6 "Carbohydrate core" 7 QIF O1 GLC O1 "Carbohydrate core" 8 QIF O2 GLC O2 "Carbohydrate core" 9 QIF O3 GLC O3 "Carbohydrate core" 10 QIF O4 GLC O4 "Carbohydrate core" 11 QIF O5 GLC O5 "Carbohydrate core" 12 QIF O6 GLC O6 "Carbohydrate core" 13 QIF H2 GLC H2 "Carbohydrate core" 14 QIF HO1 GLC HO1 "Carbohydrate core" 15 QIF HO2 GLC HO2 "Carbohydrate core" 16 QIF HO3 GLC HO3 "Carbohydrate core" 17 QIF HO4 GLC HO4 "Carbohydrate core" 18 QIF H3 GLC H3 "Carbohydrate core" 19 QIF H4 GLC H4 "Carbohydrate core" 20 QIF H5 GLC H5 "Carbohydrate core" 21 QIF H61 GLC H61 "Carbohydrate core" 22 QIF H62 GLC H62 "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 QIF "CARBOHYDRATE ISOMER" D PDB ? QIF "CARBOHYDRATE RING" pyranose PDB ? QIF "CARBOHYDRATE ANOMER" alpha PDB ? QIF "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 QIF "Create component" 2018-11-09 RCSB QIF "Initial release" 2019-05-01 RCSB QIF "Other modification" 2020-07-03 RCSB QIF "Modify parent residue" 2020-07-17 RCSB QIF "Modify synonyms" 2020-07-17 RCSB QIF "Modify internal type" 2020-07-17 RCSB QIF "Modify linking type" 2020-07-17 RCSB QIF "Modify atom id" 2020-07-17 RCSB QIF "Modify component atom id" 2020-07-17 RCSB QIF "Modify leaving atom flag" 2020-07-17 RCSB ##