data_GN1 # _chem_comp.id GN1 _chem_comp.name 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 N O9 P" _chem_comp.mon_nstd_parent_comp_id NDG _chem_comp.pdbx_synonyms ;2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE; N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE; N-acetyl-1-O-phosphono-alpha-D-glucosamine; 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose; 2-acetamido-2-deoxy-1-O-phosphono-D-glucose; 2-acetamido-2-deoxy-1-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-25 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag ? _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 GN1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GN1 "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE" PDB ? 2 GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE PDB ? 3 GN1 N-acetyl-1-O-phosphono-alpha-D-glucosamine PDB ? 4 GN1 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose PDB ? 5 GN1 2-acetamido-2-deoxy-1-O-phosphono-D-glucose PDB ? 6 GN1 2-acetamido-2-deoxy-1-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 GN1 C1 "C1'" C 0 1 N N R -5.201 73.496 179.617 2.368 0.767 1.447 C1 GN1 1 GN1 OP1 OP1 O 0 1 N N N -5.263 74.976 176.668 2.826 3.482 2.563 OP1 GN1 2 GN1 P P P 0 1 N N N -4.036 74.282 177.327 1.602 2.599 3.143 P GN1 3 GN1 OP2 OP2 O 0 1 N N N -3.118 75.238 177.985 2.311 1.670 4.261 OP2 GN1 4 GN1 OP3 OP3 O 0 1 N N N -3.397 73.487 176.273 0.419 3.383 3.629 OP3 GN1 5 GN1 C2 "C2'" C 0 1 N N R -5.673 72.184 180.334 2.137 0.436 -0.031 C2 GN1 6 GN1 C3 "C3'" C 0 1 N N R -6.855 71.479 179.545 0.949 -0.515 -0.197 C3 GN1 7 GN1 C4 "C4'" C 0 1 N N S -8.020 72.476 179.452 1.107 -1.734 0.716 C4 GN1 8 GN1 C5 "C5'" C 0 1 N N R -7.519 73.815 178.663 1.425 -1.314 2.156 C5 GN1 9 GN1 C6 "C6'" C 0 1 N N N -8.615 74.899 178.510 1.759 -2.511 3.042 C6 GN1 10 GN1 C8 "C8'" C 0 1 N N N -3.108 69.585 181.521 2.600 3.542 -2.151 C8 GN1 11 GN1 O1 "O1'" O 0 1 N N N -4.529 73.169 178.363 1.289 1.548 1.958 O1 GN1 12 GN1 O3 "O3'" O 0 1 N N N -7.294 70.230 180.256 0.906 -0.961 -1.554 O3 GN1 13 GN1 O4 "O4'" O 0 1 N N N -9.117 71.850 178.753 -0.109 -2.477 0.674 O4 GN1 14 GN1 O5 "O5'" O 0 1 N N N -6.344 74.420 179.388 2.557 -0.438 2.193 O5 GN1 15 GN1 N2 "N2'" N 0 1 N N N -4.483 71.283 180.504 1.961 1.638 -0.813 N2 GN1 16 GN1 C7 "C7'" C 0 1 N N N -4.397 70.397 181.496 3.014 2.331 -1.384 C7 GN1 17 GN1 O6 "O6'" O 0 1 N N N -8.033 76.025 177.839 2.050 -2.040 4.344 O6 GN1 18 GN1 O7 "O7'" O 0 1 N N N -5.297 70.230 182.371 4.201 2.037 -1.311 O7 GN1 19 GN1 H1 "H1'" H 0 1 N N N -4.484 74.014 180.271 3.277 1.368 1.559 H1 GN1 20 GN1 HOP1 HOP1 H 0 0 N N N -5.937 75.117 177.323 3.154 4.242 3.090 HOP1 GN1 21 GN1 HOP2 HOP2 H 0 0 N N N -2.921 74.935 178.864 2.522 2.058 5.137 HOP2 GN1 22 GN1 H2 "H2'" H 0 1 N N N -6.083 72.428 181.325 3.032 -0.052 -0.435 H2 GN1 23 GN1 H3 "H3'" H 0 1 N N N -6.517 71.189 178.539 -0.003 -0.005 -0.003 H3 GN1 24 GN1 H4 "H4'" H 0 1 N N N -8.358 72.767 180.457 1.900 -2.383 0.324 H4 GN1 25 GN1 H5 "H5'" H 0 1 N N N -7.244 73.486 177.650 0.560 -0.813 2.608 H5 GN1 26 GN1 H61 "H6'1" H 0 1 N N N -8.985 75.202 179.501 2.628 -3.035 2.645 H61 GN1 27 GN1 H62 "H6'2" H 0 1 N N N -9.463 74.505 177.930 0.907 -3.190 3.085 H62 GN1 28 GN1 H81 "H8'1" H 0 1 N N N -2.777 69.389 180.490 3.057 4.465 -1.758 H81 GN1 29 GN1 H82 "H8'2" H 0 1 N N N -2.329 70.150 182.055 2.905 3.494 -3.209 H82 GN1 30 GN1 H83 "H8'3" H 0 1 N N N -3.287 68.630 182.036 1.517 3.741 -2.170 H83 GN1 31 GN1 HO3 "HO3'" H 0 1 N Y N -7.387 69.523 179.628 1.705 -1.490 -1.693 HO3 GN1 32 GN1 HO4 "HO4'" H 0 1 N Y N -9.839 71.712 179.355 -0.383 -2.504 -0.255 HO4 GN1 33 GN1 HN2 "HN2'" H 0 1 N N N -3.729 71.350 179.850 1.019 1.992 -0.952 HN2 GN1 34 GN1 HO6 "HO6'" H 0 1 N Y N -7.904 76.732 178.460 2.976 -2.268 4.531 HO6 GN1 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 GN1 C1 O1 SING N N 1 GN1 C1 O5 SING N N 2 GN1 C1 C2 SING N N 3 GN1 C1 H1 SING N N 4 GN1 OP1 P SING N N 5 GN1 OP1 HOP1 SING N N 6 GN1 P OP3 DOUB N N 7 GN1 P OP2 SING N N 8 GN1 P O1 SING N N 9 GN1 OP2 HOP2 SING N N 10 GN1 C2 C3 SING N N 11 GN1 C2 N2 SING N N 12 GN1 C2 H2 SING N N 13 GN1 C3 C4 SING N N 14 GN1 C3 O3 SING N N 15 GN1 C3 H3 SING N N 16 GN1 C4 C5 SING N N 17 GN1 C4 O4 SING N N 18 GN1 C4 H4 SING N N 19 GN1 C5 C6 SING N N 20 GN1 C5 O5 SING N N 21 GN1 C5 H5 SING N N 22 GN1 C6 O6 SING N N 23 GN1 C6 H61 SING N N 24 GN1 C6 H62 SING N N 25 GN1 C8 C7 SING N N 26 GN1 C8 H81 SING N N 27 GN1 C8 H82 SING N N 28 GN1 C8 H83 SING N N 29 GN1 O3 HO3 SING N N 30 GN1 O4 HO4 SING N N 31 GN1 N2 C7 SING N N 32 GN1 N2 HN2 SING N N 33 GN1 C7 O7 DOUB N N 34 GN1 O6 HO6 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 GN1 SMILES ACDLabs 10.04 "O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O" GN1 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O" GN1 SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O" GN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O" GN1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O" GN1 InChI InChI 1.03 "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1" GN1 InChIKey InChI 1.03 FZLJPEPAYPUMMR-FMDGEEDCSA-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 GN1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" GN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" GN1 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp1PO3NAc # _pdbx_chem_comp_related.comp_id GN1 _pdbx_chem_comp_related.related_comp_id NDG _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 GN1 C1 NDG C1 "Carbohydrate core" 2 GN1 C2 NDG C2 "Carbohydrate core" 3 GN1 C3 NDG C3 "Carbohydrate core" 4 GN1 C4 NDG C4 "Carbohydrate core" 5 GN1 C5 NDG C5 "Carbohydrate core" 6 GN1 C6 NDG C6 "Carbohydrate core" 7 GN1 C7 NDG C7 "Carbohydrate core" 8 GN1 C8 NDG C8 "Carbohydrate core" 9 GN1 N2 NDG N2 "Carbohydrate core" 10 GN1 O1 NDG O1 "Carbohydrate core" 11 GN1 O3 NDG O3 "Carbohydrate core" 12 GN1 O4 NDG O4 "Carbohydrate core" 13 GN1 O5 NDG O5 "Carbohydrate core" 14 GN1 O6 NDG O6 "Carbohydrate core" 15 GN1 O7 NDG O7 "Carbohydrate core" 16 GN1 H1 NDG H1 "Carbohydrate core" 17 GN1 H2 NDG H2 "Carbohydrate core" 18 GN1 H3 NDG H3 "Carbohydrate core" 19 GN1 H4 NDG H4 "Carbohydrate core" 20 GN1 H5 NDG H5 "Carbohydrate core" 21 GN1 H61 NDG H61 "Carbohydrate core" 22 GN1 H62 NDG H62 "Carbohydrate core" 23 GN1 H81 NDG H81 "Carbohydrate core" 24 GN1 H82 NDG H82 "Carbohydrate core" 25 GN1 H83 NDG H83 "Carbohydrate core" 26 GN1 HN2 NDG HN2 "Carbohydrate core" 27 GN1 HO3 NDG HO3 "Carbohydrate core" 28 GN1 HO4 NDG HO4 "Carbohydrate core" 29 GN1 HO6 NDG HO6 "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 GN1 "CARBOHYDRATE ISOMER" D PDB ? GN1 "CARBOHYDRATE RING" pyranose PDB ? GN1 "CARBOHYDRATE ANOMER" alpha PDB ? GN1 "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 GN1 "Create component" 2007-01-25 RCSB GN1 "Modify descriptor" 2011-06-04 RCSB GN1 "Other modification" 2020-07-03 RCSB GN1 "Modify parent residue" 2020-07-17 RCSB GN1 "Modify name" 2020-07-17 RCSB GN1 "Modify synonyms" 2020-07-17 RCSB GN1 "Modify linking type" 2020-07-17 RCSB GN1 "Modify atom id" 2020-07-17 RCSB GN1 "Modify component atom id" 2020-07-17 RCSB GN1 "Modify leaving atom flag" 2020-07-17 RCSB ##