data_OAK # _chem_comp.id OAK _chem_comp.name "N-(phenylcarbonyl)-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H17 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(phenylcarbonyl)-beta-D-glucosylamine; N-(phenylcarbonyl)-D-glucosylamine; N-(phenylcarbonyl)-glucosylamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-05 _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 283.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAK _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 3G2N _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 OAK "N-(phenylcarbonyl)-beta-D-glucosylamine" PDB ? 2 OAK "N-(phenylcarbonyl)-D-glucosylamine" PDB ? 3 OAK "N-(phenylcarbonyl)-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 OAK C9 C9 C 0 1 Y N N 37.158 23.487 30.491 -4.172 0.676 0.924 C9 OAK 1 OAK C10 C10 C 0 1 Y N N 38.335 23.867 31.133 -5.484 0.585 0.507 C10 OAK 2 OAK C11 C11 C 0 1 Y N N 38.475 25.160 31.630 -5.793 -0.068 -0.673 C11 OAK 3 OAK C12 C12 C 0 1 Y N N 37.429 26.074 31.484 -4.791 -0.633 -1.442 C12 OAK 4 OAK C13 C13 C 0 1 Y N N 36.247 25.691 30.839 -3.475 -0.549 -1.036 C13 OAK 5 OAK C8 C8 C 0 1 Y N N 36.114 24.394 30.342 -3.155 0.114 0.150 C8 OAK 6 OAK C7 C7 C 0 1 N N N 34.817 23.971 29.642 -1.748 0.208 0.592 C7 OAK 7 OAK O7 O7 O 0 1 N N N 33.726 24.289 30.110 -1.473 0.776 1.631 O7 OAK 8 OAK N1 N1 N 0 1 N N N 34.969 23.250 28.534 -0.768 -0.336 -0.158 N1 OAK 9 OAK C1 C1 C 0 1 N N R 33.769 22.788 27.788 0.627 -0.243 0.280 C1 OAK 10 OAK O5 O5 O 0 1 N N N 33.544 21.361 28.058 1.246 0.885 -0.341 O5 OAK 11 OAK C5 C5 C 0 1 N N R 32.372 20.856 27.412 2.609 1.085 0.038 C5 OAK 12 OAK C6 C6 C 0 1 N N N 32.232 19.388 27.856 3.157 2.330 -0.662 C6 OAK 13 OAK O6 O6 O 0 1 N N N 33.316 18.619 27.330 2.461 3.486 -0.192 O6 OAK 14 OAK C4 C4 C 0 1 N N S 32.525 21.028 25.880 3.436 -0.137 -0.371 C4 OAK 15 OAK O4 O4 O 0 1 N N N 31.342 20.575 25.238 4.788 0.036 0.058 O4 OAK 16 OAK C3 C3 C 0 1 N N S 32.783 22.494 25.494 2.845 -1.388 0.286 C3 OAK 17 OAK O3 O3 O 0 1 N N N 33.053 22.584 24.095 3.565 -2.542 -0.149 O3 OAK 18 OAK C2 C2 C 0 1 N N R 33.970 23.064 26.288 1.373 -1.518 -0.120 C2 OAK 19 OAK O2 O2 O 0 1 N N N 34.123 24.474 26.052 0.792 -2.641 0.545 O2 OAK 20 OAK H9 H9 H 0 1 N N N 37.056 22.483 30.107 -3.931 1.186 1.846 H9 OAK 21 OAK H10 H10 H 0 1 N N N 39.141 23.157 31.245 -6.270 1.023 1.103 H10 OAK 22 OAK H11 H11 H 0 1 N N N 39.388 25.455 32.126 -6.821 -0.137 -0.996 H11 OAK 23 OAK H12 H12 H 0 1 N N N 37.532 27.078 31.869 -5.039 -1.140 -2.362 H12 OAK 24 OAK H13 H13 H 0 1 N N N 35.439 26.399 30.726 -2.694 -0.990 -1.637 H13 OAK 25 OAK HN1 HN1 H 0 1 N N N 35.885 23.020 28.205 -0.988 -0.790 -0.987 HN1 OAK 26 OAK H1 H1 H 0 1 N N N 32.874 23.336 28.118 0.661 -0.126 1.363 H1 OAK 27 OAK H5 H5 H 0 1 N N N 31.455 21.398 27.688 2.670 1.219 1.119 H5 OAK 28 OAK H61 H6 H 0 1 N N N 32.247 19.336 28.955 4.220 2.432 -0.443 H61 OAK 29 OAK H62 H6A H 0 1 N N N 31.282 18.983 27.479 3.016 2.233 -1.738 H62 OAK 30 OAK HO6 HO6 H 0 1 N Y N 33.166 18.448 26.408 2.757 4.314 -0.595 HO6 OAK 31 OAK H4 H4 H 0 1 N N N 33.392 20.434 25.556 3.409 -0.248 -1.455 H4 OAK 32 OAK HO4 HO4 H 0 1 N Y N 30.651 20.474 25.882 5.370 -0.702 -0.169 HO4 OAK 33 OAK H3 H3 H 0 1 N N N 31.885 23.082 25.735 2.917 -1.298 1.370 H3 OAK 34 OAK HO3 HO3 H 0 1 N Y N 32.234 22.604 23.615 3.243 -3.372 0.229 HO3 OAK 35 OAK H2 H2 H 0 1 N N N 34.890 22.566 25.948 1.305 -1.657 -1.199 H2 OAK 36 OAK HO2 HO2 H 0 1 N Y N 34.157 24.933 26.883 -0.141 -2.783 0.333 HO2 OAK 37 # # 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 OAK C8 C9 DOUB Y N 1 OAK C9 C10 SING Y N 2 OAK C9 H9 SING N N 3 OAK C10 C11 DOUB Y N 4 OAK C10 H10 SING N N 5 OAK C12 C11 SING Y N 6 OAK C11 H11 SING N N 7 OAK C13 C12 DOUB Y N 8 OAK C12 H12 SING N N 9 OAK C8 C13 SING Y N 10 OAK C13 H13 SING N N 11 OAK C7 C8 SING N N 12 OAK N1 C7 SING N N 13 OAK C7 O7 DOUB N N 14 OAK C1 N1 SING N N 15 OAK N1 HN1 SING N N 16 OAK C2 C1 SING N N 17 OAK C1 O5 SING N N 18 OAK C1 H1 SING N N 19 OAK C5 O5 SING N N 20 OAK C4 C5 SING N N 21 OAK C5 C6 SING N N 22 OAK C5 H5 SING N N 23 OAK O6 C6 SING N N 24 OAK C6 H61 SING N N 25 OAK C6 H62 SING N N 26 OAK O6 HO6 SING N N 27 OAK O4 C4 SING N N 28 OAK C3 C4 SING N N 29 OAK C4 H4 SING N N 30 OAK O4 HO4 SING N N 31 OAK O3 C3 SING N N 32 OAK C3 C2 SING N N 33 OAK C3 H3 SING N N 34 OAK O3 HO3 SING N N 35 OAK O2 C2 SING N N 36 OAK C2 H2 SING N N 37 OAK O2 HO2 SING N N 38 # # 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 OAK SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)c2ccccc2" OAK SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" OAK SMILES CACTVS 3.341 "OC[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O" OAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" OAK SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NC2C(C(C(C(O2)CO)O)O)O" OAK InChI InChI 1.03 "InChI=1S/C13H17NO6/c15-6-8-9(16)10(17)11(18)13(20-8)14-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,15-18H,6H2,(H,14,19)/t8-,9-,10+,11-,13-/m1/s1" OAK InChIKey InChI 1.03 SPYSOSUFGSNSMY-BZNQNGANSA-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 OAK "SYSTEMATIC NAME" ACDLabs 10.04 "N-(phenylcarbonyl)-beta-D-glucopyranosylamine" OAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide" # # 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 OAK "CARBOHYDRATE ISOMER" D PDB ? OAK "CARBOHYDRATE RING" pyranose PDB ? OAK "CARBOHYDRATE ANOMER" beta PDB ? OAK "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 OAK "Create component" 2009-02-05 RCSB OAK "Modify aromatic_flag" 2011-06-04 RCSB OAK "Modify descriptor" 2011-06-04 RCSB OAK "Other modification" 2020-07-03 RCSB OAK "Modify synonyms" 2020-07-17 RCSB OAK "Modify internal type" 2020-07-17 RCSB OAK "Modify linking type" 2020-07-17 RCSB OAK "Modify atom id" 2020-07-17 RCSB OAK "Modify component atom id" 2020-07-17 RCSB OAK "Modify leaving atom flag" 2020-07-17 RCSB ##