data_0NZ # _chem_comp.id 0NZ _chem_comp.name 2-deoxy-6-O-phosphono-beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose; 2-deoxy-beta-D-glucopyranose 6-phosphate; 2-deoxy-6-O-phosphono-beta-D-glucose; 2-deoxy-6-O-phosphono-D-glucose; 2-deoxy-6-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-17 _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 244.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NZ _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 4F9O _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 0NZ 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose PDB ? 2 0NZ "2-deoxy-beta-D-glucopyranose 6-phosphate" PDB ? 3 0NZ 2-deoxy-6-O-phosphono-beta-D-glucose PDB ? 4 0NZ 2-deoxy-6-O-phosphono-D-glucose PDB ? 5 0NZ 2-deoxy-6-O-phosphono-glucose 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 0NZ C1 C1 C 0 1 N N R 3.594 -18.224 61.956 -2.299 -1.659 -0.359 C1 0NZ 1 0NZ C2 C2 C 0 1 N N N 4.470 -17.477 60.944 -3.450 -0.800 0.170 C2 0NZ 2 0NZ C3 C3 C 0 1 N N R 3.652 -16.391 60.238 -3.243 0.650 -0.276 C3 0NZ 3 0NZ C4 C4 C 0 1 N N S 2.315 -16.937 59.737 -1.878 1.136 0.223 C4 0NZ 4 0NZ C5 C5 C 0 1 N N R 1.586 -17.664 60.865 -0.787 0.203 -0.308 C5 0NZ 5 0NZ C6 C6 C 0 1 N N N 0.263 -18.250 60.382 0.573 0.646 0.235 C6 0NZ 6 0NZ O1 O1 O 0 1 N Y N 4.333 -19.326 62.491 -2.456 -3.003 0.100 O1 0NZ 7 0NZ O3 O3 O 0 1 N N N 4.399 -15.867 59.138 -4.275 1.472 0.273 O3 0NZ 8 0NZ O4 O4 O 0 1 N N N 1.510 -15.854 59.261 -1.642 2.464 -0.249 O4 0NZ 9 0NZ O5 O5 O 0 1 N N N 2.419 -18.741 61.312 -1.057 -1.135 0.117 O5 0NZ 10 0NZ O6 O6 O 0 1 N N N -0.419 -18.891 61.460 1.603 -0.152 -0.352 O6 0NZ 11 0NZ P P P 0 1 N N N -1.254 -17.997 62.493 3.164 0.041 -0.007 P 0NZ 12 0NZ O1P O1P O 0 1 N N N -1.983 -16.886 61.839 3.554 1.447 -0.253 O1P 0NZ 13 0NZ O2P O2P O 0 1 N N N -2.266 -18.994 63.269 3.421 -0.325 1.539 O2P 0NZ 14 0NZ O3P O3P O 0 1 N N N -0.223 -17.436 63.604 4.043 -0.932 -0.942 O3P 0NZ 15 0NZ H1 H1 H 0 1 N N N 3.311 -17.530 62.761 -2.305 -1.644 -1.449 H1 0NZ 16 0NZ H2 H2 H 0 1 N N N 4.850 -18.189 60.197 -4.395 -1.172 -0.228 H2 0NZ 17 0NZ H3A H3 H 0 1 N N N 5.316 -17.011 61.470 -3.470 -0.848 1.259 H3A 0NZ 18 0NZ H3 H4 H 0 1 N N N 3.448 -15.588 60.962 -3.273 0.705 -1.364 H3 0NZ 19 0NZ H4 H5 H 0 1 N N N 2.508 -17.651 58.922 -1.865 1.128 1.313 H4 0NZ 20 0NZ H5 H6 H 0 1 N N N 1.393 -16.958 61.686 -0.774 0.242 -1.398 H5 0NZ 21 0NZ H61 H7 H 0 1 N N N -0.368 -17.442 59.983 0.739 1.694 -0.013 H61 0NZ 22 0NZ H62 H8 H 0 1 N N N 0.460 -18.986 59.589 0.589 0.522 1.318 H62 0NZ 23 0NZ HO1 H9 H 0 1 N Y N 3.795 -19.793 63.119 -1.760 -3.604 -0.198 HO1 0NZ 24 0NZ HO3 H10 H 0 1 N Y N 5.229 -15.528 59.451 -5.167 1.216 0.003 HO3 0NZ 25 0NZ HO4 H11 H 0 1 N Y N 0.678 -16.190 58.949 -2.299 3.109 0.046 HO4 0NZ 26 0NZ H12 H12 H 0 1 N N N -3.158 -18.684 63.165 3.187 -1.234 1.773 H12 0NZ 27 0NZ H13 H13 H 0 1 N N N -0.274 -16.488 63.634 4.996 -0.869 -0.789 H13 0NZ 28 # # 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 0NZ O3 C3 SING N N 1 0NZ O4 C4 SING N N 2 0NZ C4 C3 SING N N 3 0NZ C4 C5 SING N N 4 0NZ C3 C2 SING N N 5 0NZ C6 C5 SING N N 6 0NZ C6 O6 SING N N 7 0NZ C5 O5 SING N N 8 0NZ C2 C1 SING N N 9 0NZ O5 C1 SING N N 10 0NZ O6 P SING N N 11 0NZ O1P P DOUB N N 12 0NZ C1 O1 SING N N 13 0NZ P O2P SING N N 14 0NZ P O3P SING N N 15 0NZ C1 H1 SING N N 16 0NZ C2 H2 SING N N 17 0NZ C2 H3A SING N N 18 0NZ C3 H3 SING N N 19 0NZ C4 H4 SING N N 20 0NZ C5 H5 SING N N 21 0NZ C6 H61 SING N N 22 0NZ C6 H62 SING N N 23 0NZ O1 HO1 SING N N 24 0NZ O3 HO3 SING N N 25 0NZ O4 HO4 SING N N 26 0NZ O2P H12 SING N N 27 0NZ O3P H13 SING N N 28 # # 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 0NZ SMILES ACDLabs 12.01 "O=P(O)(O)OCC1OC(O)CC(O)C1O" 0NZ InChI InChI 1.03 "InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1" 0NZ InChIKey InChI 1.03 UQJFZAAGZAYVKZ-KAZBKCHUSA-N 0NZ SMILES_CANONICAL CACTVS 3.370 "O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1" 0NZ SMILES CACTVS 3.370 "O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)O1" 0NZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O" 0NZ SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(OC1O)COP(=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 0NZ "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose 0NZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,6R)-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate" 0NZ "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-2-deoxy-Glcp6PO3 # # 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 0NZ "CARBOHYDRATE ISOMER" D PDB ? 0NZ "CARBOHYDRATE RING" pyranose PDB ? 0NZ "CARBOHYDRATE ANOMER" beta PDB ? 0NZ "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 0NZ "Create component" 2012-08-17 RCSB 0NZ "Modify synonyms" 2012-08-20 RCSB 0NZ "Initial release" 2013-06-12 RCSB 0NZ "Other modification" 2020-07-03 RCSB 0NZ "Modify name" 2020-07-17 RCSB 0NZ "Modify synonyms" 2020-07-17 RCSB 0NZ "Modify linking type" 2020-07-17 RCSB 0NZ "Modify atom id" 2020-07-17 RCSB 0NZ "Modify component atom id" 2020-07-17 RCSB 0NZ "Modify leaving atom flag" 2020-07-17 RCSB ##