data_GN4 # _chem_comp.id GN4 _chem_comp.name 2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 N O9 P" _chem_comp.mon_nstd_parent_comp_id BM7 _chem_comp.pdbx_synonyms ;2-(acetylamino)-2-deoxy-4-O-phosphono-beta-D-glucopyranose; 2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucose; 2-acetamido-2-deoxy-4-O-phosphono-D-glucose; 2-acetamido-2-deoxy-4-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-17 _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 301.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GN4 _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 6DFE _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 GN4 "2-(acetylamino)-2-deoxy-4-O-phosphono-beta-D-glucopyranose" PDB ? 2 GN4 2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucose PDB ? 3 GN4 2-acetamido-2-deoxy-4-O-phosphono-D-glucose PDB ? 4 GN4 2-acetamido-2-deoxy-4-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 GN4 O7 O7 O 0 1 N N N 44.452 44.028 59.808 4.193 -0.438 1.248 O7 GN4 1 GN4 C7 C7 C 0 1 N N N 45.261 44.950 59.885 4.110 -0.982 0.168 C7 GN4 2 GN4 C8 C8 C 0 1 N N N 45.647 45.559 61.217 5.289 -1.737 -0.389 C8 GN4 3 GN4 N2 N2 N 0 1 N N N 45.839 45.463 58.784 2.960 -0.917 -0.533 N2 GN4 4 GN4 C2 C2 C 0 1 N N R 45.537 44.974 57.438 1.811 -0.188 0.010 C2 GN4 5 GN4 C1 C1 C 0 1 N N N 44.353 45.738 56.798 1.935 1.297 -0.341 C1 GN4 6 GN4 O5 O5 O 0 1 N N N 44.164 45.388 55.412 0.785 1.996 0.140 O5 GN4 7 GN4 C5 C5 C 0 1 N N R 45.335 45.356 54.581 -0.448 1.552 -0.429 C5 GN4 8 GN4 C6 C6 C 0 1 N N N 44.884 44.966 53.172 -1.601 2.386 0.134 C6 GN4 9 GN4 O6 O6 O 0 1 N N N 44.898 46.117 52.300 -1.458 3.743 -0.289 O6 GN4 10 GN4 C3 C3 C 0 1 N N R 46.799 44.987 56.572 0.519 -0.744 -0.596 C3 GN4 11 GN4 C4 C4 C 0 1 N N S 46.396 44.418 55.200 -0.667 0.077 -0.081 C4 GN4 12 GN4 O4 O4 O 0 1 N N N 47.559 44.233 54.377 -1.871 -0.385 -0.698 O4 GN4 13 GN4 P45 P45 P 0 1 N N N 48.290 42.778 54.250 -3.117 -0.967 0.139 P45 GN4 14 GN4 O47 O47 O 0 1 N N N 49.772 43.061 54.037 -4.240 -1.511 -0.878 O47 GN4 15 GN4 O46 O46 O 0 1 N N N 47.707 41.984 53.062 -2.655 -2.077 1.004 O46 GN4 16 GN4 O48 O48 O 0 1 N N N 48.066 42.025 55.569 -3.742 0.201 1.054 O48 GN4 17 GN4 O3 O3 O 0 1 N N N 47.861 44.241 57.197 0.360 -2.111 -0.210 O3 GN4 18 GN4 H81 H1 H 0 1 N N N 45.102 45.050 62.025 6.120 -1.684 0.315 H81 GN4 19 GN4 H82 H2 H 0 1 N N N 46.729 45.441 61.374 5.012 -2.780 -0.545 H82 GN4 20 GN4 H83 H3 H 0 1 N N N 45.391 46.629 61.219 5.589 -1.294 -1.338 H83 GN4 21 GN4 HN2 H4 H 0 1 N N N 46.500 46.206 58.889 2.894 -1.352 -1.397 HN2 GN4 22 GN4 H2 H5 H 0 1 N N N 45.223 43.924 57.528 1.785 -0.305 1.094 H2 GN4 23 GN4 H1 H6 H 0 1 N N N 44.805 46.736 56.696 2.003 1.410 -1.423 H1 GN4 24 GN4 H5 H8 H 0 1 N N N 45.769 46.366 54.530 -0.411 1.668 -1.512 H5 GN4 25 GN4 H61 H9 H 0 1 N N N 43.863 44.559 53.218 -2.548 1.989 -0.230 H61 GN4 26 GN4 H62 H10 H 0 1 N N N 45.566 44.201 52.772 -1.583 2.341 1.223 H62 GN4 27 GN4 HO6 H11 H 0 1 N Y N 44.616 45.859 51.430 -2.155 4.331 0.033 HO6 GN4 28 GN4 H3 H12 H 0 1 N N N 47.114 46.032 56.433 0.567 -0.675 -1.683 H3 GN4 29 GN4 H4 H13 H 0 1 N N N 45.919 43.442 55.370 -0.745 -0.034 1.000 H4 GN4 30 GN4 H14 H14 H 0 1 N N N 50.050 42.690 53.208 -5.021 -1.878 -0.442 H14 GN4 31 GN4 H15 H15 H 0 1 N N N 47.609 41.211 55.396 -4.066 0.962 0.553 H15 GN4 32 GN4 HO3 H16 H 0 1 N Y N 48.071 44.632 58.037 1.080 -2.687 -0.498 HO3 GN4 33 GN4 O1 O1 O 0 1 N Y S 43.031 46.019 56.566 3.110 1.835 0.269 O1 GN4 34 GN4 HO1 H7 H 0 1 N Y N 42.633 46.353 57.362 3.252 2.774 0.089 HO1 GN4 35 # # 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 GN4 O6 C6 SING N N 1 GN4 O46 P45 DOUB N N 2 GN4 C6 C5 SING N N 3 GN4 O47 P45 SING N N 4 GN4 P45 O4 SING N N 5 GN4 P45 O48 SING N N 6 GN4 O4 C4 SING N N 7 GN4 C5 C4 SING N N 8 GN4 C5 O5 SING N N 9 GN4 C4 C3 SING N N 10 GN4 O5 C1 SING N N 11 GN4 C3 O3 SING N N 12 GN4 C3 C2 SING N N 13 GN4 C1 C2 SING N N 14 GN4 C2 N2 SING N N 15 GN4 N2 C7 SING N N 16 GN4 O7 C7 DOUB N N 17 GN4 C7 C8 SING N N 18 GN4 C8 H81 SING N N 19 GN4 C8 H82 SING N N 20 GN4 C8 H83 SING N N 21 GN4 N2 HN2 SING N N 22 GN4 C2 H2 SING N N 23 GN4 C1 H1 SING N N 24 GN4 C5 H5 SING N N 25 GN4 C6 H61 SING N N 26 GN4 C6 H62 SING N N 27 GN4 O6 HO6 SING N N 28 GN4 C3 H3 SING N N 29 GN4 C4 H4 SING N N 30 GN4 O47 H14 SING N N 31 GN4 O48 H15 SING N N 32 GN4 O3 HO3 SING N N 33 GN4 C1 O1 SING N N 34 GN4 O1 HO1 SING N N 35 # # 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 GN4 SMILES ACDLabs 12.01 "O=C(C)NC1C(O)OC(C(C1O)OP(O)(O)=O)CO" GN4 InChI InChI 1.03 "InChI=1S/C8H16NO9P/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" GN4 InChIKey InChI 1.03 DHZPCJWLUQMUPF-FMDGEEDCSA-N GN4 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O" GN4 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O" GN4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)O" GN4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1O)CO)OP(=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 GN4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-4-O-phosphono-beta-D-glucopyranose" GN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id GN4 _pdbx_chem_comp_related.related_comp_id BM7 _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 GN4 C1 BM7 C1 "Carbohydrate core" 2 GN4 C2 BM7 C2 "Carbohydrate core" 3 GN4 C3 BM7 C3 "Carbohydrate core" 4 GN4 C4 BM7 C4 "Carbohydrate core" 5 GN4 C5 BM7 C5 "Carbohydrate core" 6 GN4 C6 BM7 C6 "Carbohydrate core" 7 GN4 C7 BM7 C7 "Carbohydrate core" 8 GN4 C8 BM7 C8 "Carbohydrate core" 9 GN4 N2 BM7 N2 "Carbohydrate core" 10 GN4 O1 BM7 O1 "Carbohydrate core" 11 GN4 O3 BM7 O3 "Carbohydrate core" 12 GN4 O4 BM7 O4 "Carbohydrate core" 13 GN4 O5 BM7 O5 "Carbohydrate core" 14 GN4 O6 BM7 O6 "Carbohydrate core" 15 GN4 O7 BM7 O7 "Carbohydrate core" 16 GN4 H81 BM7 H81 "Carbohydrate core" 17 GN4 H62 BM7 H62 "Carbohydrate core" 18 GN4 HO6 BM7 HO6 "Carbohydrate core" 19 GN4 H3 BM7 H3 "Carbohydrate core" 20 GN4 H4 BM7 H4 "Carbohydrate core" 21 GN4 HO3 BM7 HO3 "Carbohydrate core" 22 GN4 H82 BM7 H82 "Carbohydrate core" 23 GN4 H83 BM7 H83 "Carbohydrate core" 24 GN4 HN2 BM7 HN2 "Carbohydrate core" 25 GN4 H2 BM7 H2 "Carbohydrate core" 26 GN4 H1 BM7 H1 "Carbohydrate core" 27 GN4 HO1 BM7 HO1 "Carbohydrate core" 28 GN4 H5 BM7 H5 "Carbohydrate core" 29 GN4 H61 BM7 H61 "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 GN4 "CARBOHYDRATE ISOMER" D PDB ? GN4 "CARBOHYDRATE RING" pyranose PDB ? GN4 "CARBOHYDRATE ANOMER" beta PDB ? GN4 "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 GN4 "Create component" 2018-05-17 RCSB GN4 "Initial release" 2018-09-05 RCSB GN4 "Other modification" 2020-07-03 RCSB GN4 "Modify parent residue" 2020-07-17 RCSB GN4 "Modify name" 2020-07-17 RCSB GN4 "Modify synonyms" 2020-07-17 RCSB GN4 "Modify internal type" 2020-07-17 RCSB GN4 "Modify linking type" 2020-07-17 RCSB GN4 "Modify atom id" 2020-07-17 RCSB GN4 "Modify component atom id" 2020-07-17 RCSB GN4 "Modify leaving atom flag" 2020-07-17 RCSB ##