data_6GP # _chem_comp.id 6GP _chem_comp.name "N-[methoxy(oxo)acetyl]-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H15 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE; N-[methoxy(oxo)acetyl]-beta-D-glucosylamine; N-[methoxy(oxo)acetyl]-D-glucosylamine; N-[methoxy(oxo)acetyl]-glucosylamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-25 _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 265.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6GP _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 2F3Q _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 6GP "METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE" PDB ? 2 6GP "N-[methoxy(oxo)acetyl]-beta-D-glucosylamine" PDB ? 3 6GP "N-[methoxy(oxo)acetyl]-D-glucosylamine" PDB ? 4 6GP "N-[methoxy(oxo)acetyl]-glucosylamine" 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 6GP C1 C1 C 0 1 N N R 33.665 22.829 27.763 -0.259 0.271 0.092 C1 6GP 1 6GP C2 C2 C 0 1 N N R 33.940 23.038 26.253 -1.064 1.532 -0.233 C2 6GP 2 6GP O2 O2 O 0 1 N N N 34.080 24.441 25.938 -0.446 2.665 0.380 O2 6GP 3 6GP C3 C3 C 0 1 N N S 32.751 22.460 25.447 -2.489 1.368 0.308 C3 6GP 4 6GP O3 O3 O 0 1 N N N 32.971 22.611 24.035 -3.295 2.470 -0.114 O3 6GP 5 6GP C4 C4 C 0 1 N N S 32.591 20.964 25.806 -3.074 0.062 -0.240 C4 6GP 6 6GP O4 O4 O 0 1 N N N 31.481 20.400 25.093 -4.344 -0.187 0.366 O4 6GP 7 6GP C5 C5 C 0 1 N N R 32.375 20.821 27.353 -2.118 -1.088 0.084 C5 6GP 8 6GP O5 O5 O 0 1 N N N 33.500 21.413 28.067 -0.857 -0.859 -0.541 O5 6GP 9 6GP C6 C6 C 0 1 N N N 32.261 19.333 27.757 -2.710 -2.401 -0.431 C6 6GP 10 6GP O6 O6 O 0 1 N N N 33.334 18.556 27.179 -1.881 -3.491 -0.022 O6 6GP 11 6GP N1 N1 N 0 1 N N N 34.802 23.348 28.524 1.114 0.431 -0.392 N1 6GP 12 6GP C7 C7 C 0 1 N N N 34.649 24.012 29.689 2.140 -0.099 0.302 C7 6GP 13 6GP O7 O7 O 0 1 N N N 33.545 24.205 30.166 1.926 -0.710 1.329 O7 6GP 14 6GP C8 C8 C 0 1 N N N 35.891 24.496 30.339 3.541 0.064 -0.192 C8 6GP 15 6GP O8 O8 O 0 1 N N N 35.787 25.451 31.106 3.754 0.675 -1.218 O8 6GP 16 6GP C9 C9 C 0 1 N N N 38.047 23.836 31.228 5.926 -0.307 0.021 C9 6GP 17 6GP O9 O9 O 0 1 N N N 37.122 23.967 30.123 4.565 -0.466 0.501 O9 6GP 18 6GP H1 H1 H 0 1 N N N 32.740 23.359 28.034 -0.247 0.117 1.171 H1 6GP 19 6GP H2 H2 H 0 1 N N N 34.878 22.526 25.992 -1.099 1.675 -1.313 H2 6GP 20 6GP HO2 HO2 H 0 1 N Y N 34.111 24.945 26.743 0.446 2.730 0.011 HO2 6GP 21 6GP H3 H3 H 0 1 N N N 31.833 23.009 25.705 -2.465 1.329 1.397 H3 6GP 22 6GP HO3 HO3 H 0 1 N Y N 32.135 22.644 23.586 -2.891 3.268 0.252 HO3 6GP 23 6GP H4 H4 H 0 1 N N N 33.502 20.420 25.516 -3.195 0.142 -1.320 H4 6GP 24 6GP HO4 HO4 H 0 1 N Y N 30.752 20.275 25.689 -4.914 0.560 0.137 HO4 6GP 25 6GP H5 H5 H 0 1 N N N 31.442 21.341 27.616 -1.980 -1.151 1.164 H5 6GP 26 6GP H61 H61 H 0 1 N N N 31.303 18.940 27.385 -3.712 -2.533 -0.021 H61 6GP 27 6GP H62 H62 H 0 1 N N N 32.313 19.255 28.853 -2.763 -2.373 -1.519 H62 6GP 28 6GP HO6 HO6 H 0 1 N Y N 33.145 18.386 26.264 -2.289 -4.297 -0.366 HO6 6GP 29 6GP HN1 HN1 H 0 1 N N N 35.726 23.206 28.168 1.285 0.920 -1.213 HN1 6GP 30 6GP H91 H91 H 0 1 N N N 37.831 22.908 31.778 6.169 0.754 -0.038 H91 6GP 31 6GP H92 H92 H 0 1 N N N 37.936 24.697 31.903 6.613 -0.799 0.709 H92 6GP 32 6GP H93 H93 H 0 1 N N N 39.077 23.803 30.843 6.017 -0.756 -0.968 H93 6GP 33 # # 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 6GP C1 C2 SING N N 1 6GP C1 O5 SING N N 2 6GP C1 N1 SING N N 3 6GP C1 H1 SING N N 4 6GP C2 O2 SING N N 5 6GP C2 C3 SING N N 6 6GP C2 H2 SING N N 7 6GP O2 HO2 SING N N 8 6GP C3 O3 SING N N 9 6GP C3 C4 SING N N 10 6GP C3 H3 SING N N 11 6GP O3 HO3 SING N N 12 6GP C4 O4 SING N N 13 6GP C4 C5 SING N N 14 6GP C4 H4 SING N N 15 6GP O4 HO4 SING N N 16 6GP C5 O5 SING N N 17 6GP C5 C6 SING N N 18 6GP C5 H5 SING N N 19 6GP C6 O6 SING N N 20 6GP C6 H61 SING N N 21 6GP C6 H62 SING N N 22 6GP O6 HO6 SING N N 23 6GP N1 C7 SING N N 24 6GP N1 HN1 SING N N 25 6GP C7 O7 DOUB N N 26 6GP C7 C8 SING N N 27 6GP C8 O8 DOUB N N 28 6GP C8 O9 SING N N 29 6GP C9 O9 SING N N 30 6GP C9 H91 SING N N 31 6GP C9 H92 SING N N 32 6GP C9 H93 SING N N 33 # # 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 6GP SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)OC" 6GP SMILES_CANONICAL CACTVS 3.341 "COC(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" 6GP SMILES CACTVS 3.341 "COC(=O)C(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" 6GP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" 6GP SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C(=O)NC1C(C(C(C(O1)CO)O)O)O" 6GP InChI InChI 1.03 "InChI=1S/C9H15NO8/c1-17-9(16)7(15)10-8-6(14)5(13)4(12)3(2-11)18-8/h3-6,8,11-14H,2H2,1H3,(H,10,15)/t3-,4-,5+,6-,8-/m1/s1" 6GP InChIKey InChI 1.03 OHCAXSUQOPLGLU-QOHYDMMQSA-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 6GP "SYSTEMATIC NAME" ACDLabs 10.04 "N-[methoxy(oxo)acetyl]-beta-D-glucopyranosylamine" 6GP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-oxo-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethanoate" # # 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 6GP "CARBOHYDRATE ISOMER" D PDB ? 6GP "CARBOHYDRATE RING" pyranose PDB ? 6GP "CARBOHYDRATE ANOMER" beta PDB ? 6GP "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 6GP "Create component" 2006-01-25 RCSB 6GP "Modify descriptor" 2011-06-04 RCSB 6GP "Other modification" 2020-07-03 RCSB 6GP "Modify name" 2020-07-17 RCSB 6GP "Modify synonyms" 2020-07-17 RCSB 6GP "Modify internal type" 2020-07-17 RCSB 6GP "Modify linking type" 2020-07-17 RCSB 6GP "Modify leaving atom flag" 2020-07-17 RCSB ##