data_GP1 # _chem_comp.id GP1 _chem_comp.name 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 N O8 P" _chem_comp.mon_nstd_parent_comp_id PA1 _chem_comp.pdbx_synonyms ;GLUCOSAMINE 1-PHOSPHATE; 1-O-phosphono-alpha-D-glucosamine; 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose; 2-amino-2-deoxy-1-O-phosphono-D-glucose; 2-amino-2-deoxy-1-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-30 _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 259.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GP1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FCP _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 GP1 "GLUCOSAMINE 1-PHOSPHATE" PDB ? 2 GP1 1-O-phosphono-alpha-D-glucosamine PDB ? 3 GP1 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose PDB ? 4 GP1 2-amino-2-deoxy-1-O-phosphono-D-glucose PDB ? 5 GP1 2-amino-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 GP1 C1 C1B C 0 1 N N R 54.387 73.762 59.754 0.582 -0.787 0.195 C1 GP1 1 GP1 C2 C2B C 0 1 N N R 53.374 74.782 59.173 1.607 -0.753 -0.939 C2 GP1 2 GP1 C3 C3B C 0 1 N N R 52.124 74.079 58.646 1.203 0.328 -1.947 C3 GP1 3 GP1 C4 C4B C 0 1 N N S 52.547 73.019 57.619 -0.244 0.077 -2.383 C4 GP1 4 GP1 C5 C5B C 0 1 N N R 53.616 72.059 58.199 -1.130 -0.017 -1.138 C5 GP1 5 GP1 C6 C6B C 0 1 N N N 54.122 71.103 57.111 -2.583 -0.236 -1.563 C6 GP1 6 GP1 N2 N2B N 0 1 N N N 53.047 75.872 60.091 2.935 -0.445 -0.393 N2 GP1 7 GP1 O1 O1B O 0 1 N N N 53.855 73.104 60.925 0.532 0.494 0.824 O1 GP1 8 GP1 O3 O3B O 0 1 N N N 51.254 75.044 58.026 2.066 0.270 -3.085 O3 GP1 9 GP1 O4 O4B O 0 1 N N N 51.400 72.266 57.190 -0.690 1.155 -3.208 O4 GP1 10 GP1 O6 O5B O 0 1 N N N 53.707 71.547 55.801 -3.411 -0.324 -0.402 O6 GP1 11 GP1 O5 O6B O 0 1 N N N 54.729 72.792 58.741 -0.705 -1.109 -0.325 O5 GP1 12 GP1 O7B O7B O 0 1 N N N 56.102 72.207 61.096 0.069 1.652 3.139 O7B GP1 13 GP1 P4B P4B P 0 1 N N N 54.949 72.726 61.882 0.143 0.242 2.366 P4B GP1 14 GP1 O8B O8B O 0 1 N N N 55.321 73.942 62.643 1.169 -0.614 3.000 O8B GP1 15 GP1 O9B O9B O 0 1 N N N 54.408 71.679 62.783 -1.289 -0.488 2.445 O9B GP1 16 GP1 H1 H1 H 0 1 N N N 55.305 74.311 60.065 0.874 -1.539 0.928 H1 GP1 17 GP1 H2 H2 H 0 1 N N N 53.883 75.270 58.310 1.633 -1.723 -1.436 H2 GP1 18 GP1 H3 H3 H 0 1 N N N 51.579 73.589 59.486 1.279 1.310 -1.480 H3 GP1 19 GP1 H4 H4 H 0 1 N N N 52.995 73.549 56.747 -0.300 -0.856 -2.942 H4 GP1 20 GP1 H5 H5 H 0 1 N N N 53.137 71.472 59.017 -1.055 0.908 -0.568 H5 GP1 21 GP1 H61 H61 H 0 1 N N N 55.226 70.962 57.167 -2.911 0.600 -2.180 H61 GP1 22 GP1 H62 H62 H 0 1 N N N 53.807 70.051 57.308 -2.659 -1.161 -2.135 H62 GP1 23 GP1 HN21 HN21 H 0 0 N N N 52.380 76.543 59.708 3.156 -1.178 0.263 HN21 GP1 24 GP1 HN22 HN22 H 0 0 N Y N 53.894 76.345 60.404 3.590 -0.532 -1.156 HN22 GP1 25 GP1 HO3 HO3 H 0 1 N Y N 50.476 74.606 57.698 1.777 0.966 -3.691 HO3 GP1 26 GP1 HO4 HO4 H 0 1 N Y N 51.661 71.610 56.554 -1.602 0.957 -3.458 HO4 GP1 27 GP1 HO6 HO5 H 0 1 N Y N 54.020 70.955 55.127 -4.316 -0.462 -0.714 HO6 GP1 28 GP1 HOP1 HOP1 H 0 0 N N N 56.794 71.967 61.701 -0.165 1.457 4.056 HOP1 GP1 29 GP1 HOP2 HOP2 H 0 0 N N N 55.100 71.439 63.388 -1.927 0.102 2.022 HOP2 GP1 30 # # 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 GP1 C1 C2 SING N N 1 GP1 C1 O1 SING N N 2 GP1 C1 O5 SING N N 3 GP1 C1 H1 SING N N 4 GP1 C2 C3 SING N N 5 GP1 C2 N2 SING N N 6 GP1 C2 H2 SING N N 7 GP1 C3 C4 SING N N 8 GP1 C3 O3 SING N N 9 GP1 C3 H3 SING N N 10 GP1 C4 C5 SING N N 11 GP1 C4 O4 SING N N 12 GP1 C4 H4 SING N N 13 GP1 C5 C6 SING N N 14 GP1 C5 O5 SING N N 15 GP1 C5 H5 SING N N 16 GP1 C6 O6 SING N N 17 GP1 C6 H61 SING N N 18 GP1 C6 H62 SING N N 19 GP1 N2 HN21 SING N N 20 GP1 N2 HN22 SING N N 21 GP1 O1 P4B SING N N 22 GP1 O3 HO3 SING N N 23 GP1 O4 HO4 SING N N 24 GP1 O6 HO6 SING N N 25 GP1 O7B P4B SING N N 26 GP1 O7B HOP1 SING N N 27 GP1 P4B O8B DOUB N N 28 GP1 P4B O9B SING N N 29 GP1 O9B HOP2 SING N N 30 # # 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 GP1 SMILES ACDLabs 10.04 "O=P(OC1OC(C(O)C(O)C1N)CO)(O)O" GP1 SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O" GP1 SMILES CACTVS 3.341 "N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O" GP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O" GP1 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O" GP1 InChI InChI 1.03 "InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1" GP1 InChIKey InChI 1.03 YMJBYRVFGYXULK-QZABAPFNSA-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 GP1 "SYSTEMATIC NAME" ACDLabs 10.04 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose GP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" GP1 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp1PO3N # _pdbx_chem_comp_related.comp_id GP1 _pdbx_chem_comp_related.related_comp_id PA1 _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 GP1 C1 PA1 C1 "Carbohydrate core" 2 GP1 C2 PA1 C2 "Carbohydrate core" 3 GP1 C3 PA1 C3 "Carbohydrate core" 4 GP1 C4 PA1 C4 "Carbohydrate core" 5 GP1 C5 PA1 C5 "Carbohydrate core" 6 GP1 C6 PA1 C6 "Carbohydrate core" 7 GP1 N2 PA1 N2 "Carbohydrate core" 8 GP1 O1 PA1 O1 "Carbohydrate core" 9 GP1 O3 PA1 O3 "Carbohydrate core" 10 GP1 O4 PA1 O4 "Carbohydrate core" 11 GP1 O6 PA1 O6 "Carbohydrate core" 12 GP1 O5 PA1 O5 "Carbohydrate core" 13 GP1 H1 PA1 H1 "Carbohydrate core" 14 GP1 H2 PA1 H2 "Carbohydrate core" 15 GP1 H3 PA1 H3 "Carbohydrate core" 16 GP1 H4 PA1 H4 "Carbohydrate core" 17 GP1 H5 PA1 H5 "Carbohydrate core" 18 GP1 H61 PA1 H61 "Carbohydrate core" 19 GP1 H62 PA1 H62 "Carbohydrate core" 20 GP1 HN21 PA1 HN21 "Carbohydrate core" 21 GP1 HN22 PA1 HN22 "Carbohydrate core" 22 GP1 HO3 PA1 HO3 "Carbohydrate core" 23 GP1 HO4 PA1 HO4 "Carbohydrate core" 24 GP1 HO6 PA1 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 GP1 "CARBOHYDRATE ISOMER" D PDB ? GP1 "CARBOHYDRATE RING" pyranose PDB ? GP1 "CARBOHYDRATE ANOMER" alpha PDB ? GP1 "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 GP1 "Create component" 1999-09-30 EBI GP1 "Modify descriptor" 2011-06-04 RCSB GP1 "Other modification" 2020-07-03 RCSB GP1 "Modify parent residue" 2020-07-17 RCSB GP1 "Modify name" 2020-07-17 RCSB GP1 "Modify synonyms" 2020-07-17 RCSB GP1 "Modify linking type" 2020-07-17 RCSB GP1 "Modify atom id" 2020-07-17 RCSB GP1 "Modify component atom id" 2020-07-17 RCSB GP1 "Modify leaving atom flag" 2020-07-17 RCSB ##