data_G7P # _chem_comp.id G7P _chem_comp.name "6,7-dideoxy-7-phosphono-beta-D-gluco-heptopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;6,7-dideoxy-7-phosphono-beta-D-gluco-heptose; 6,7-dideoxy-7-phosphono-D-gluco-heptose; 6,7-dideoxy-7-phosphono-gluco-heptose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-03 _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 258.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7P _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 2WF7 _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 G7P "6,7-dideoxy-7-phosphono-beta-D-gluco-heptose" PDB ? 2 G7P "6,7-dideoxy-7-phosphono-D-gluco-heptose" PDB ? 3 G7P "6,7-dideoxy-7-phosphono-gluco-heptose" 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 G7P C1 C1 C 0 1 N N R -12.379 -5.446 -12.683 -2.211 1.463 0.312 C1 G7P 1 G7P C2 C2 C 0 1 N N R -11.253 -6.317 -12.118 -3.242 0.488 -0.263 C2 G7P 2 G7P C3 C3 C 0 1 N N S -11.221 -7.631 -12.851 -2.911 -0.931 0.210 C3 G7P 3 G7P C4 C4 C 0 1 N N S -12.536 -8.309 -12.779 -1.481 -1.279 -0.216 C4 G7P 4 G7P C5 C5 C 0 1 N N R -13.590 -7.390 -13.381 -0.518 -0.235 0.358 C5 G7P 5 G7P C6 C6 C 0 1 N N N -14.989 -7.935 -13.304 0.905 -0.542 -0.113 C6 G7P 6 G7P O1 O1 O 0 1 N Y N -12.566 -4.289 -11.921 -2.480 2.780 -0.171 O1 G7P 7 G7P O2 O2 O 0 1 N N N -10.016 -5.643 -12.273 -4.547 0.850 0.191 O2 G7P 8 G7P O3 O3 O 0 1 N N N -10.188 -8.425 -12.145 -3.824 -1.857 -0.381 O3 G7P 9 G7P O4 O4 O 0 1 N N N -12.552 -9.561 -13.495 -1.135 -2.572 0.283 O4 G7P 10 G7P O5 O5 O 0 1 N N N -13.617 -6.140 -12.615 -0.901 1.064 -0.097 O5 G7P 11 G7P C7 C7 C 0 1 N N N -15.489 -8.147 -11.895 1.883 0.424 0.559 C7 G7P 12 G7P P P P 0 1 N N N -17.065 -8.933 -11.578 3.579 0.059 -0.002 P G7P 13 G7P O3P O3P O 0 1 N N N -17.446 -8.506 -10.156 3.700 0.359 -1.579 O3P G7P 14 G7P O2P O2P O 0 1 N N N -18.109 -8.415 -12.577 4.621 0.987 0.802 O2P G7P 15 G7P O1P O1P O 0 1 N N N -16.846 -10.417 -11.754 3.888 -1.365 0.255 O1P G7P 16 G7P H1 H1 H 0 1 N N N -12.089 -5.200 -13.715 -2.271 1.455 1.400 H1 G7P 17 G7P H2 H2 H 0 1 N N N -11.429 -6.507 -11.049 -3.210 0.525 -1.352 H2 G7P 18 G7P HO1 HA H 0 1 N Y N -12.608 -4.519 -11.000 -1.865 3.452 0.154 HO1 G7P 19 G7P H3 H3 H 0 1 N N N -10.997 -7.504 -13.920 -2.990 -0.981 1.296 H3 G7P 20 G7P HO2 HB H 0 1 N Y N -9.851 -5.492 -13.196 -4.821 1.740 -0.069 HO2 G7P 21 G7P H5 H5 H 0 1 N N N -13.310 -7.266 -14.438 -0.555 -0.266 1.447 H5 G7P 22 G7P H4 H4 H 0 1 N N N -12.743 -8.527 -11.721 -1.414 -1.277 -1.304 H4 G7P 23 G7P HO3 HC H 0 1 N Y N -9.462 -8.595 -12.733 -4.751 -1.692 -0.159 HO3 G7P 24 G7P HO4 HD H 0 1 N Y N -12.556 -9.392 -14.430 -1.708 -3.283 -0.036 HO4 G7P 25 G7P H61 H61C H 0 1 N N N -15.661 -7.218 -13.798 1.164 -1.566 0.156 H61 G7P 26 G7P H62 H62C H 0 1 N N N -14.976 -8.921 -13.792 0.964 -0.424 -1.195 H62 G7P 27 G7P H71C H71C H 0 0 N N N -14.736 -8.780 -11.404 1.624 1.449 0.290 H71C G7P 28 G7P H72C H72C H 0 0 N N N -15.648 -7.121 -11.532 1.825 0.307 1.641 H72C G7P 29 G7P H2P H2P H 0 1 N N N -18.944 -8.308 -12.136 5.545 0.846 0.555 H2P G7P 30 G7P H3P H3P H 0 1 N N N -17.525 -9.275 -9.604 3.510 1.277 -1.820 H3P G7P 31 # # 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 G7P C1 C2 SING N N 1 G7P C1 O1 SING N N 2 G7P C1 O5 SING N N 3 G7P C2 C3 SING N N 4 G7P C2 O2 SING N N 5 G7P O5 C5 SING N N 6 G7P C3 C4 SING N N 7 G7P C3 O3 SING N N 8 G7P C4 C5 SING N N 9 G7P C4 O4 SING N N 10 G7P C5 C6 SING N N 11 G7P C6 C7 SING N N 12 G7P C7 P SING N N 13 G7P P O1P DOUB N N 14 G7P P O2P SING N N 15 G7P P O3P SING N N 16 G7P C1 H1 SING N N 17 G7P C2 H2 SING N N 18 G7P O1 HO1 SING N N 19 G7P C3 H3 SING N N 20 G7P O2 HO2 SING N N 21 G7P C5 H5 SING N N 22 G7P C4 H4 SING N N 23 G7P O3 HO3 SING N N 24 G7P O4 HO4 SING N N 25 G7P C6 H61 SING N N 26 G7P C6 H62 SING N N 27 G7P C7 H71C SING N N 28 G7P C7 H72C SING N N 29 G7P O2P H2P SING N N 30 G7P O3P H3P SING N N 31 # # 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 G7P SMILES ACDLabs 10.04 "O=P(O)(O)CCC1OC(O)C(O)C(O)C1O" G7P SMILES_CANONICAL CACTVS 3.352 "O[C@@H]1O[C@H](CC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" G7P SMILES CACTVS 3.352 "O[CH]1O[CH](CC[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" G7P SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CP(=O)(O)O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O" G7P SMILES "OpenEye OEToolkits" 1.6.1 "C(CP(=O)(O)O)C1C(C(C(C(O1)O)O)O)O" G7P InChI InChI 1.03 "InChI=1S/C7H15O8P/c8-4-3(1-2-16(12,13)14)15-7(11)6(10)5(4)9/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1" G7P InChIKey InChI 1.03 POGBMBNNYPHAGN-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 G7P "SYSTEMATIC NAME" ACDLabs 10.04 "6,7-dideoxy-7-phosphono-beta-D-gluco-heptopyranose" G7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethylphosphonic acid" # # 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 G7P "CARBOHYDRATE ISOMER" D PDB ? G7P "CARBOHYDRATE RING" pyranose PDB ? G7P "CARBOHYDRATE ANOMER" beta PDB ? G7P "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 G7P "Create component" 2009-04-03 EBI G7P "Modify descriptor" 2011-06-04 RCSB G7P "Other modification" 2020-07-03 RCSB G7P "Modify name" 2020-07-17 RCSB G7P "Modify synonyms" 2020-07-17 RCSB G7P "Modify internal type" 2020-07-17 RCSB G7P "Modify linking type" 2020-07-17 RCSB G7P "Modify atom id" 2020-07-17 RCSB G7P "Modify component atom id" 2020-07-17 RCSB G7P "Modify leaving atom flag" 2020-07-17 RCSB ##