data_4QY # _chem_comp.id 4QY _chem_comp.name 2-acetamido-2-deoxy-6-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 NAG _chem_comp.pdbx_synonyms ;beta-N-acetylglucosamine-6-phosphate; N-acetyl-6-O-phosphono-beta-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-13 _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 4QY _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 4ZSK _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 4QY beta-N-acetylglucosamine-6-phosphate PDB ? 2 4QY N-acetyl-6-O-phosphono-beta-D-glucosamine PDB ? 3 4QY 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucose PDB ? 4 4QY 2-acetamido-2-deoxy-6-O-phosphono-D-glucose PDB ? 5 4QY 2-acetamido-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 4QY C2 C2 C 0 1 N N R -15.831 -4.237 -28.427 -2.455 -0.168 -0.104 C2 4QY 1 4QY C4 C4 C 0 1 N N S -15.040 -5.555 -30.477 -0.494 -1.700 -0.275 C4 4QY 2 4QY C5 C5 C 0 1 N N R -15.370 -6.801 -29.669 0.374 -0.575 0.295 C5 4QY 3 4QY C6 C6 C 0 1 N N N -14.605 -8.052 -30.086 1.786 -0.676 -0.284 C6 4QY 4 4QY C8 C8 C 0 1 N N N -18.043 -1.330 -27.326 -6.029 1.064 0.500 C8 4QY 5 4QY OAG OAG O 0 1 N N N -16.164 -10.674 -30.760 4.323 0.693 -1.493 OAG 4QY 6 4QY PAS PAS P 0 1 N N N -15.044 -10.635 -29.754 4.183 0.479 -0.035 PAS 4QY 7 4QY OAH OAH O 0 1 N N N -13.668 -10.818 -30.336 4.991 -0.847 0.393 OAH 4QY 8 4QY OAC OAC O 0 1 N N N -15.326 -11.462 -28.504 4.780 1.749 0.754 OAC 4QY 9 4QY O6 O6 O 0 1 N N N -15.008 -9.121 -29.211 2.626 0.301 0.334 O6 4QY 10 4QY O4 O4 O 0 1 N N N -15.347 -5.773 -31.875 0.041 -2.964 0.123 O4 4QY 11 4QY C3 C3 C 0 1 N N R -15.861 -4.369 -29.951 -1.921 -1.556 0.262 C3 4QY 12 4QY O3 O3 O 0 1 N N N -15.380 -3.169 -30.559 -2.755 -2.558 -0.322 O3 4QY 13 4QY O5 O5 O 0 1 N N N -15.166 -6.566 -28.267 -0.196 0.688 -0.056 O5 4QY 14 4QY C1 C1 C 0 1 N N R -16.115 -5.592 -27.774 -1.512 0.898 0.460 C1 4QY 15 4QY O1 O1 O 0 1 N Y N -16.005 -5.520 -26.352 -1.973 2.195 0.074 O1 4QY 16 4QY N2 N2 N 0 1 N N N -16.954 -3.352 -28.104 -3.792 0.009 0.469 N2 4QY 17 4QY C7 C7 C 0 1 N N N -16.792 -2.129 -27.601 -4.654 0.882 -0.089 C7 4QY 18 4QY O7 O7 O 0 1 N N N -15.695 -1.675 -27.357 -4.323 1.520 -1.066 O7 4QY 19 4QY H2 H1 H 0 1 N N N -14.870 -3.826 -28.084 -2.508 -0.071 -1.188 H2 4QY 20 4QY H4 H2 H 0 1 N N N -13.971 -5.325 -30.359 -0.506 -1.635 -1.363 H4 4QY 21 4QY H5 H3 H 0 1 N N N -16.438 -7.012 -29.826 0.418 -0.664 1.380 H5 4QY 22 4QY H61 H4 H 0 1 N N N -14.846 -8.309 -31.128 2.186 -1.672 -0.094 H61 4QY 23 4QY H62 H5 H 0 1 N N N -13.523 -7.878 -29.992 1.752 -0.498 -1.359 H62 4QY 24 4QY H81 H6 H 0 1 N N N -17.769 -0.353 -26.902 -5.940 1.405 1.531 H81 4QY 25 4QY H82 H7 H 0 1 N N N -18.596 -1.180 -28.265 -6.578 1.804 -0.082 H82 4QY 26 4QY H83 H8 H 0 1 N N N -18.676 -1.875 -26.611 -6.563 0.114 0.476 H83 4QY 27 4QY H9 H9 H 0 1 N N N -13.734 -10.932 -31.277 4.943 -1.049 1.337 H9 4QY 28 4QY H10 H10 H 0 1 N N N -16.181 -11.869 -28.579 5.716 1.917 0.578 H10 4QY 29 4QY HO4 H11 H 0 1 N Y N -14.839 -6.507 -32.201 0.944 -3.123 -0.184 HO4 4QY 30 4QY H3 H12 H 0 1 N N N -16.907 -4.528 -30.252 -1.916 -1.670 1.346 H3 4QY 31 4QY HO3 H13 H 0 1 N Y N -15.882 -2.428 -30.240 -2.471 -3.464 -0.136 HO3 4QY 32 4QY H1 H14 H 0 1 N N N -17.133 -5.902 -28.051 -1.492 0.828 1.547 H1 4QY 33 4QY HO1 H15 H 0 1 N Y N -16.186 -6.374 -25.976 -1.422 2.921 0.397 HO1 4QY 34 4QY HN2 H16 H 0 1 N N N -17.884 -3.681 -28.269 -4.056 -0.501 1.250 HN2 4QY 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 4QY O4 C4 SING N N 1 4QY OAG PAS DOUB N N 2 4QY O3 C3 SING N N 3 4QY C4 C3 SING N N 4 4QY C4 C5 SING N N 5 4QY OAH PAS SING N N 6 4QY C6 C5 SING N N 7 4QY C6 O6 SING N N 8 4QY C3 C2 SING N N 9 4QY PAS O6 SING N N 10 4QY PAS OAC SING N N 11 4QY C5 O5 SING N N 12 4QY C2 N2 SING N N 13 4QY C2 C1 SING N N 14 4QY O5 C1 SING N N 15 4QY N2 C7 SING N N 16 4QY C1 O1 SING N N 17 4QY C7 O7 DOUB N N 18 4QY C7 C8 SING N N 19 4QY C2 H2 SING N N 20 4QY C4 H4 SING N N 21 4QY C5 H5 SING N N 22 4QY C6 H61 SING N N 23 4QY C6 H62 SING N N 24 4QY C8 H81 SING N N 25 4QY C8 H82 SING N N 26 4QY C8 H83 SING N N 27 4QY OAH H9 SING N N 28 4QY OAC H10 SING N N 29 4QY O4 HO4 SING N N 30 4QY C3 H3 SING N N 31 4QY O3 HO3 SING N N 32 4QY C1 H1 SING N N 33 4QY O1 HO1 SING N N 34 4QY N2 HN2 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 4QY SMILES ACDLabs 12.01 "C1(NC(C)=O)C(OC(C(C1O)O)COP(=O)(O)O)O" 4QY InChI InChI 1.03 "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" 4QY InChIKey InChI 1.03 BRGMHAYQAZFZDJ-FMDGEEDCSA-N 4QY SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" 4QY SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O" 4QY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O" 4QY SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(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 4QY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-6-O-phosphono-beta-D-glucopyranose" 4QY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate" 4QY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc6PO3 # _pdbx_chem_comp_related.comp_id 4QY _pdbx_chem_comp_related.related_comp_id NAG _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 4QY C1 NAG C1 "Carbohydrate core" 2 4QY C2 NAG C2 "Carbohydrate core" 3 4QY C3 NAG C3 "Carbohydrate core" 4 4QY C4 NAG C4 "Carbohydrate core" 5 4QY C5 NAG C5 "Carbohydrate core" 6 4QY C6 NAG C6 "Carbohydrate core" 7 4QY C7 NAG C7 "Carbohydrate core" 8 4QY C8 NAG C8 "Carbohydrate core" 9 4QY N2 NAG N2 "Carbohydrate core" 10 4QY O1 NAG O1 "Carbohydrate core" 11 4QY O3 NAG O3 "Carbohydrate core" 12 4QY O4 NAG O4 "Carbohydrate core" 13 4QY O5 NAG O5 "Carbohydrate core" 14 4QY O6 NAG O6 "Carbohydrate core" 15 4QY O7 NAG O7 "Carbohydrate core" 16 4QY H2 NAG H2 "Carbohydrate core" 17 4QY HO4 NAG HO4 "Carbohydrate core" 18 4QY H3 NAG H3 "Carbohydrate core" 19 4QY HO3 NAG HO3 "Carbohydrate core" 20 4QY H1 NAG H1 "Carbohydrate core" 21 4QY HO1 NAG HO1 "Carbohydrate core" 22 4QY HN2 NAG HN2 "Carbohydrate core" 23 4QY H4 NAG H4 "Carbohydrate core" 24 4QY H5 NAG H5 "Carbohydrate core" 25 4QY H61 NAG H61 "Carbohydrate core" 26 4QY H62 NAG H62 "Carbohydrate core" 27 4QY H81 NAG H81 "Carbohydrate core" 28 4QY H82 NAG H82 "Carbohydrate core" 29 4QY H83 NAG H83 "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 4QY "CARBOHYDRATE ISOMER" D PDB ? 4QY "CARBOHYDRATE RING" pyranose PDB ? 4QY "CARBOHYDRATE ANOMER" beta PDB ? 4QY "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 4QY "Create component" 2015-05-13 EBI 4QY "Initial release" 2016-06-08 RCSB 4QY "Other modification" 2020-07-03 RCSB 4QY "Modify parent residue" 2020-07-17 RCSB 4QY "Modify name" 2020-07-17 RCSB 4QY "Modify synonyms" 2020-07-17 RCSB 4QY "Modify internal type" 2020-07-17 RCSB 4QY "Modify linking type" 2020-07-17 RCSB 4QY "Modify atom id" 2020-07-17 RCSB 4QY "Modify component atom id" 2020-07-17 RCSB 4QY "Modify leaving atom flag" 2020-07-17 RCSB ##