data_GMZ # _chem_comp.id GMZ _chem_comp.name "1,7-di-O-phosphono-D-glycero-beta-D-manno-heptopyranose" _chem_comp.type D-saccharide _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-D-glycero-beta-D-manno-heptose; 1,7-di-O-phosphono-D-glycero-D-manno-heptose; 1,7-di-O-phosphono-D-glycero-manno-heptose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-04 _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 GMZ _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 4E84 _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 GMZ "1,7-di-O-phosphono-D-glycero-beta-D-manno-heptose" PDB ? 2 GMZ "1,7-di-O-phosphono-D-glycero-D-manno-heptose" PDB ? 3 GMZ "1,7-di-O-phosphono-D-glycero-manno-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 GMZ O5 O5 O 0 1 N N N 37.861 -43.011 48.290 -0.864 0.260 0.266 O5 GMZ 1 GMZ C1 C1 C 0 1 N N S 39.216 -42.776 48.624 -2.206 0.001 -0.151 C1 GMZ 2 GMZ O1 O1 O 0 1 N N N 39.304 -42.676 50.004 -2.681 -1.189 0.484 O1 GMZ 3 GMZ C2 C2 C 0 1 N N S 40.253 -43.763 48.123 -3.098 1.181 0.243 C2 GMZ 4 GMZ O2 O2 O 0 1 N N N 40.558 -44.689 49.110 -3.107 1.319 1.666 O2 GMZ 5 GMZ C3 C3 C 0 1 N N S 39.853 -44.470 46.894 -2.548 2.461 -0.392 C3 GMZ 6 GMZ O3 O3 O 0 1 N N N 40.689 -45.549 46.695 -3.332 3.579 0.030 O3 GMZ 7 GMZ C4 C4 C 0 1 N N S 38.455 -44.965 47.072 -1.096 2.656 0.054 C4 GMZ 8 GMZ O4 O4 O 0 1 N N N 38.094 -45.740 45.990 -0.549 3.809 -0.590 O4 GMZ 9 GMZ C5 C5 C 0 1 N N R 37.520 -43.812 47.226 -0.281 1.419 -0.333 C5 GMZ 10 GMZ C6 C6 C 0 1 N N R 36.105 -44.304 47.413 1.158 1.581 0.163 C6 GMZ 11 GMZ O6 O6 O 0 1 N N N 35.210 -43.261 47.321 1.740 2.741 -0.435 O6 GMZ 12 GMZ C7 C7 C 0 1 N N N 35.926 -44.953 48.765 1.972 0.344 -0.224 C7 GMZ 13 GMZ O7 O7 O 0 1 N N N 34.792 -45.764 48.745 3.282 0.442 0.338 O7 GMZ 14 GMZ P2 P2 P 0 1 N N N 33.405 -45.223 49.265 4.410 -0.688 0.134 P2 GMZ 15 GMZ OP4 OP4 O 0 1 N N N 32.349 -46.294 49.097 4.816 -0.766 -1.423 OP4 GMZ 16 GMZ OP5 OP5 O 0 1 N N N 33.499 -44.856 50.727 5.709 -0.315 1.009 OP5 GMZ 17 GMZ OP6 OP6 O 0 1 N N N 33.029 -44.007 48.461 3.881 -1.999 0.571 OP6 GMZ 18 GMZ P1 P1 P 0 1 N N N 39.001 -41.283 50.681 -2.509 -2.654 -0.160 P1 GMZ 19 GMZ OP1 OP1 O 0 1 N N N 40.290 -40.614 51.098 -3.362 -2.745 -1.523 OP1 GMZ 20 GMZ OP2 OP2 O 0 1 N N N 38.289 -40.391 49.686 -1.080 -2.899 -0.456 OP2 GMZ 21 GMZ OP3 OP3 O 0 1 N N N 38.121 -41.466 51.903 -3.039 -3.763 0.880 OP3 GMZ 22 GMZ H1 H1 H 0 1 N N N 39.493 -41.800 48.200 -2.232 -0.129 -1.233 H1 GMZ 23 GMZ H2 H2 H 0 1 N N N 41.160 -43.185 47.891 -4.114 1.004 -0.112 H2 GMZ 24 GMZ HO2 H3 H 0 1 N Y N 40.816 -44.234 49.903 -3.440 0.541 2.134 HO2 GMZ 25 GMZ H3 H4 H 0 1 N N N 39.890 -43.778 46.040 -2.588 2.376 -1.478 H3 GMZ 26 GMZ HO3 H5 H 0 1 N Y N 41.581 -45.242 46.581 -4.264 3.522 -0.219 HO3 GMZ 27 GMZ H4 H6 H 0 1 N N N 38.416 -45.566 47.992 -1.062 2.791 1.135 H4 GMZ 28 GMZ HO4 H7 H 0 1 N Y N 37.205 -46.053 46.107 -1.020 4.630 -0.393 HO4 GMZ 29 GMZ H5 H8 H 0 1 N N N 37.551 -43.224 46.297 -0.281 1.308 -1.417 H5 GMZ 30 GMZ H6 H9 H 0 1 N N N 35.894 -45.055 46.638 1.158 1.691 1.247 H6 GMZ 31 GMZ HO6 H10 H 0 1 N Y N 34.391 -43.508 47.735 1.773 2.711 -1.401 HO6 GMZ 32 GMZ H71 H11 H 0 1 N N N 36.810 -45.565 48.998 1.479 -0.550 0.158 H71 GMZ 33 GMZ H72 H12 H 0 1 N N N 35.806 -44.174 49.533 2.046 0.283 -1.309 H72 GMZ 34 GMZ H13 H13 H 0 1 N N N 31.666 -45.977 48.518 5.172 0.060 -1.778 H13 GMZ 35 GMZ H14 H14 H 0 1 N N N 33.301 -43.933 50.836 6.431 -0.953 0.934 H14 GMZ 36 GMZ H15 H15 H 0 1 N N N 40.375 -39.782 50.648 -4.310 -2.595 -1.404 H15 GMZ 37 GMZ H16 H16 H 0 1 N N N 37.311 -40.983 51.786 -2.966 -4.671 0.558 H16 GMZ 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 GMZ O4 C4 SING N N 1 GMZ O3 C3 SING N N 2 GMZ C3 C4 SING N N 3 GMZ C3 C2 SING N N 4 GMZ C4 C5 SING N N 5 GMZ C5 C6 SING N N 6 GMZ C5 O5 SING N N 7 GMZ O6 C6 SING N N 8 GMZ C6 C7 SING N N 9 GMZ C2 C1 SING N N 10 GMZ C2 O2 SING N N 11 GMZ O5 C1 SING N N 12 GMZ OP6 P2 DOUB N N 13 GMZ C1 O1 SING N N 14 GMZ O7 C7 SING N N 15 GMZ O7 P2 SING N N 16 GMZ OP4 P2 SING N N 17 GMZ P2 OP5 SING N N 18 GMZ OP2 P1 DOUB N N 19 GMZ O1 P1 SING N N 20 GMZ P1 OP1 SING N N 21 GMZ P1 OP3 SING N N 22 GMZ C1 H1 SING N N 23 GMZ C2 H2 SING N N 24 GMZ O2 HO2 SING N N 25 GMZ C3 H3 SING N N 26 GMZ O3 HO3 SING N N 27 GMZ C4 H4 SING N N 28 GMZ O4 HO4 SING N N 29 GMZ C5 H5 SING N N 30 GMZ C6 H6 SING N N 31 GMZ O6 HO6 SING N N 32 GMZ C7 H71 SING N N 33 GMZ C7 H72 SING N N 34 GMZ OP4 H13 SING N N 35 GMZ OP5 H14 SING N N 36 GMZ OP1 H15 SING N N 37 GMZ OP3 H16 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 GMZ SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C1OC(OP(=O)(O)O)C(O)C(O)C1O" GMZ InChI InChI 1.03 "InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1" GMZ InChIKey InChI 1.03 LMTGTTLGDUACSJ-QTNLNCNHSA-N GMZ SMILES_CANONICAL CACTVS 3.370 "O[C@H](CO[P](O)(O)=O)[C@H]1O[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" GMZ SMILES CACTVS 3.370 "O[CH](CO[P](O)(O)=O)[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" GMZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O" GMZ SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O)OP(=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 GMZ "SYSTEMATIC NAME" ACDLabs 12.01 "1,7-di-O-phosphono-D-glycero-beta-D-manno-heptopyranose" GMZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2-oxidanyl-2-[(2R,3S,4S,5S,6S)-3,4,5-tris(oxidanyl)-6-phosphonooxy-oxan-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 GMZ "CARBOHYDRATE ISOMER" D PDB ? GMZ "CARBOHYDRATE RING" pyranose PDB ? GMZ "CARBOHYDRATE ANOMER" beta PDB ? GMZ "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 GMZ "Create component" 2012-04-04 RCSB GMZ "Initial release" 2012-12-21 RCSB GMZ "Other modification" 2020-07-03 RCSB GMZ "Modify synonyms" 2020-07-17 RCSB GMZ "Modify internal type" 2020-07-17 RCSB GMZ "Modify linking type" 2020-07-17 RCSB GMZ "Modify atom id" 2020-07-17 RCSB GMZ "Modify component atom id" 2020-07-17 RCSB GMZ "Modify leaving atom flag" 2020-07-17 RCSB ##