data_H2P # _chem_comp.id H2P _chem_comp.name 1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 O9 P" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;HEPTULOSE-2-PHOSPHATE; 1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulose; 1-deoxy-2-O-phosphono-D-gluco-hept-2-ulose; 1-deoxy-2-O-phosphono-gluco-hept-2-ulose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 H2P _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 6GPB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H2P HEPTULOSE-2-PHOSPHATE PDB ? 2 H2P 1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulose PDB ? 3 H2P 1-deoxy-2-O-phosphono-D-gluco-hept-2-ulose PDB ? 4 H2P 1-deoxy-2-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 H2P C1 C1 C 0 1 N N R 33.483 23.008 27.832 0.832 -0.639 0.035 C1 H2P 1 H2P C2 C2 C 0 1 N N R 33.687 23.171 26.331 1.516 -0.540 -1.330 C2 H2P 2 H2P C3 C3 C 0 1 N N S 32.477 22.615 25.591 0.747 0.459 -2.201 C3 H2P 3 H2P C4 C4 C 0 1 N N S 32.301 21.140 25.921 -0.728 0.044 -2.238 C4 H2P 4 H2P C5 C5 C 0 1 N N R 32.112 20.969 27.424 -1.241 -0.098 -0.803 C5 H2P 5 H2P C6 C6 C 0 1 N N N 32.040 19.493 27.790 -2.722 -0.480 -0.831 C6 H2P 6 H2P C7 C7 C 0 1 N N N 34.700 23.475 28.616 1.612 -1.610 0.925 C7 H2P 7 H2P O1 O1 O 0 1 N N N 32.322 23.833 28.198 0.808 0.651 0.648 O1 H2P 8 H2P O2 O2 O 0 1 N N N 33.855 24.590 26.003 2.862 -0.091 -1.161 O2 H2P 9 H2P O3 O3 O 0 1 N N N 32.669 22.780 24.144 1.280 0.453 -3.527 O3 H2P 10 H2P O4 O4 O 0 1 N N N 31.129 20.614 25.211 -1.490 1.042 -2.921 O4 H2P 11 H2P O5 O5 O 0 1 N N N 33.243 21.587 28.134 -0.503 -1.113 -0.125 O5 H2P 12 H2P O6 O6 O 0 1 N N N 33.281 18.805 27.405 -3.206 -0.608 0.507 O6 H2P 13 H2P P P P 0 1 N N N 31.512 25.030 27.503 0.243 0.446 2.142 P H2P 14 H2P OP1 OP1 O 0 1 N N N 30.386 24.483 26.524 1.227 -0.316 2.941 OP1 H2P 15 H2P OP2 OP2 O 0 1 N N N 30.824 25.866 28.677 -0.003 1.884 2.824 OP2 H2P 16 H2P OP3 OP3 O 0 1 N N N 32.515 25.948 26.681 -1.145 -0.365 2.084 OP3 H2P 17 H2P H2 H2 H 0 1 N N N 34.601 22.613 26.021 1.515 -1.518 -1.810 H2 H2P 18 H2P H3 H3 H 0 1 N N N 31.564 23.170 25.909 0.835 1.459 -1.776 H3 H2P 19 H2P H4 H4 H 0 1 N N N 33.209 20.578 25.599 -0.826 -0.908 -2.757 H4 H2P 20 H2P H5 H5 H 0 1 N N N 31.157 21.462 27.721 -1.121 0.848 -0.279 H5 H2P 21 H2P H61 H61 H 0 1 N N N 31.801 19.344 28.869 -3.288 0.294 -1.349 H61 H2P 22 H2P H62 H62 H 0 1 N N N 31.140 19.000 27.352 -2.844 -1.429 -1.353 H62 H2P 23 H2P H71 H71 H 0 1 N N N 34.550 23.355 29.714 0.999 -1.891 1.781 H71 H2P 24 H2P H72 H72 H 0 1 N N N 35.627 22.960 28.272 1.867 -2.502 0.353 H72 H2P 25 H2P H73 H73 H 0 1 N N N 34.976 24.523 28.353 2.525 -1.129 1.274 H73 H2P 26 H2P HO2 HO2 H 0 1 N Y N 33.982 24.691 25.067 3.251 -0.037 -2.045 HO2 H2P 27 H2P HO3 HO3 H 0 1 N Y N 31.914 22.433 23.682 0.759 1.086 -4.040 HO3 H2P 28 H2P HO4 HO4 H 0 1 N Y N 31.019 19.693 25.417 -2.409 0.744 -2.914 HO4 H2P 29 H2P HO6 HO6 H 0 1 N Y N 33.236 17.884 27.633 -4.141 -0.849 0.445 HO6 H2P 30 H2P HOP2 HOP2 H 0 0 N N N 30.344 26.575 28.265 -0.340 1.716 3.714 HOP2 H2P 31 H2P HOP3 HOP3 H 0 0 N N N 32.035 26.657 26.269 -1.757 0.164 1.555 HOP3 H2P 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 H2P C1 C2 SING N N 1 H2P C1 C7 SING N N 2 H2P C1 O1 SING N N 3 H2P C1 O5 SING N N 4 H2P C2 C3 SING N N 5 H2P C2 O2 SING N N 6 H2P C2 H2 SING N N 7 H2P C3 C4 SING N N 8 H2P C3 O3 SING N N 9 H2P C3 H3 SING N N 10 H2P C4 C5 SING N N 11 H2P C4 O4 SING N N 12 H2P C4 H4 SING N N 13 H2P C5 C6 SING N N 14 H2P C5 O5 SING N N 15 H2P C5 H5 SING N N 16 H2P C6 O6 SING N N 17 H2P C6 H61 SING N N 18 H2P C6 H62 SING N N 19 H2P C7 H71 SING N N 20 H2P C7 H72 SING N N 21 H2P C7 H73 SING N N 22 H2P O1 P SING N N 23 H2P O2 HO2 SING N N 24 H2P O3 HO3 SING N N 25 H2P O4 HO4 SING N N 26 H2P O6 HO6 SING N N 27 H2P P OP1 DOUB N N 28 H2P P OP2 SING N N 29 H2P P OP3 SING N N 30 H2P OP2 HOP2 SING N N 31 H2P OP3 HOP3 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 H2P SMILES ACDLabs 10.04 "O=P(OC1(OC(C(O)C(O)C1O)CO)C)(O)O" H2P SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[P](O)(O)=O" H2P SMILES CACTVS 3.341 "C[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)O[P](O)(O)=O" H2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(=O)(O)O" H2P SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(C(C(C(O1)CO)O)O)O)OP(=O)(O)O" H2P InChI InChI 1.03 "InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1" H2P InChIKey InChI 1.03 QZBAZODTRUGOQS-XUUWZHRGSA-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 H2P "SYSTEMATIC NAME" ACDLabs 10.04 1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose H2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyl-oxan-2-yl] dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id H2P _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 H2P C1 GLC C1 "Carbohydrate core" 2 H2P C2 GLC C2 "Carbohydrate core" 3 H2P C3 GLC C3 "Carbohydrate core" 4 H2P C4 GLC C4 "Carbohydrate core" 5 H2P C5 GLC C5 "Carbohydrate core" 6 H2P C6 GLC C6 "Carbohydrate core" 7 H2P O1 GLC O1 "Carbohydrate core" 8 H2P O2 GLC O2 "Carbohydrate core" 9 H2P O3 GLC O3 "Carbohydrate core" 10 H2P O4 GLC O4 "Carbohydrate core" 11 H2P O5 GLC O5 "Carbohydrate core" 12 H2P O6 GLC O6 "Carbohydrate core" 13 H2P H2 GLC H2 "Carbohydrate core" 14 H2P H3 GLC H3 "Carbohydrate core" 15 H2P H4 GLC H4 "Carbohydrate core" 16 H2P H5 GLC H5 "Carbohydrate core" 17 H2P H61 GLC H61 "Carbohydrate core" 18 H2P H62 GLC H62 "Carbohydrate core" 19 H2P HO2 GLC HO2 "Carbohydrate core" 20 H2P HO3 GLC HO3 "Carbohydrate core" 21 H2P HO4 GLC HO4 "Carbohydrate core" 22 H2P HO6 GLC HO6 "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 H2P "CARBOHYDRATE ISOMER" D PDB ? H2P "CARBOHYDRATE RING" pyranose PDB ? H2P "CARBOHYDRATE ANOMER" alpha PDB ? H2P "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 H2P "Create component" 1999-07-08 EBI H2P "Modify descriptor" 2011-06-04 RCSB H2P "Other modification" 2020-07-03 RCSB H2P "Modify parent residue" 2020-07-17 RCSB H2P "Modify name" 2020-07-17 RCSB H2P "Modify synonyms" 2020-07-17 RCSB H2P "Modify linking type" 2020-07-17 RCSB H2P "Modify leaving atom flag" 2020-07-17 RCSB ##