data_HBZ # _chem_comp.id HBZ _chem_comp.name "N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H18 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucosylamine; N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-D-glucosylamine; N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-glucosylamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-12 _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 342.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBZ _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 2QN7 _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 HBZ "N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucosylamine" PDB ? 2 HBZ "N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-D-glucosylamine" PDB ? 3 HBZ "N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-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 HBZ O5 O5 O 0 1 N N N 33.104 21.556 28.379 2.609 0.794 -0.518 O5 HBZ 1 HBZ C1 C1 C 0 1 N N R 33.256 23.038 28.079 2.042 -0.327 0.162 C1 HBZ 2 HBZ C2 C2 C 0 1 N N R 33.756 23.162 26.583 2.865 -1.580 -0.148 C2 HBZ 3 HBZ O2 O2 O 0 1 N N N 33.930 24.533 26.287 2.335 -2.691 0.578 O2 HBZ 4 HBZ C3 C3 C 0 1 N N S 32.644 22.524 25.646 4.320 -1.342 0.271 C3 HBZ 5 HBZ O3 O3 O 0 1 N N N 33.036 22.600 24.243 5.110 -2.479 -0.082 O3 HBZ 6 HBZ C4 C4 C 0 1 N N S 32.482 21.064 26.014 4.852 -0.103 -0.455 C4 HBZ 7 HBZ O4 O4 O 0 1 N N N 31.434 20.439 25.190 6.185 0.171 -0.017 O4 HBZ 8 HBZ C5 C5 C 0 1 N N R 32.106 20.909 27.504 3.952 1.093 -0.133 C5 HBZ 9 HBZ C6 C6 C 0 1 N N N 31.986 19.392 27.876 4.442 2.322 -0.901 C6 HBZ 10 HBZ O6 O6 O 0 1 N N N 33.182 18.692 27.412 3.675 3.464 -0.514 O6 HBZ 11 HBZ N1 N1 N 0 1 N N N 34.199 23.580 29.010 0.662 -0.525 -0.288 N1 HBZ 12 HBZ C7 C7 C 0 1 N N N 33.725 24.131 30.127 -0.358 0.007 0.413 C7 HBZ 13 HBZ O7 O7 O 0 1 N N N 32.491 24.159 30.327 -0.134 0.652 1.418 O7 HBZ 14 HBZ N2 N2 N 0 1 N N N 34.598 24.629 31.020 -1.628 -0.175 -0.001 N2 HBZ 15 HBZ C8 C8 C 0 1 N N N 34.282 25.227 32.218 -2.648 0.358 0.700 C8 HBZ 16 HBZ O8 O8 O 0 1 N N N 33.104 25.391 32.614 -2.424 1.003 1.705 O8 HBZ 17 HBZ C9 C9 C 0 1 Y N N 35.429 25.674 33.086 -4.038 0.158 0.247 C9 HBZ 18 HBZ C10 C10 C 0 1 Y N N 36.743 25.905 32.517 -5.098 0.710 0.972 C10 HBZ 19 HBZ C11 C11 C 0 1 Y N N 37.858 26.327 33.367 -6.393 0.521 0.545 C11 HBZ 20 HBZ C12 C12 C 0 1 Y N N 37.637 26.513 34.788 -6.648 -0.216 -0.605 C12 HBZ 21 HBZ C13 C13 C 0 1 Y N N 36.331 26.289 35.364 -5.597 -0.767 -1.329 C13 HBZ 22 HBZ C14 C14 C 0 1 Y N N 35.223 25.869 34.521 -4.298 -0.579 -0.913 C14 HBZ 23 HBZ O12 O12 O 0 1 N N N 38.662 26.903 35.615 -7.926 -0.400 -1.022 O12 HBZ 24 HBZ H1 H1 H 0 1 N N N 32.314 23.596 28.184 2.051 -0.142 1.237 H1 HBZ 25 HBZ H2 H2 H 0 1 N N N 34.711 22.638 26.427 2.822 -1.789 -1.217 H2 HBZ 26 HBZ HO2 HO2 H 0 1 N Y N 33.969 25.030 27.096 1.414 -2.896 0.366 HO2 HBZ 27 HBZ H3 H3 H 0 1 N N N 31.705 23.080 25.786 4.368 -1.185 1.348 H3 HBZ 28 HBZ HO3 HO3 H 0 1 N Y N 32.259 22.617 23.697 4.825 -3.302 0.337 HO3 HBZ 29 HBZ H4 H4 H 0 1 N N N 33.445 20.565 25.830 4.851 -0.281 -1.530 H4 HBZ 30 HBZ HO4 HO4 H 0 1 N Y N 30.655 20.304 25.716 6.809 -0.548 -0.185 HO4 HBZ 31 HBZ H5 H5 H 0 1 N N N 31.136 21.404 27.659 3.986 1.296 0.938 H5 HBZ 32 HBZ H61 H6 H 0 1 N N N 31.895 19.285 28.967 5.494 2.497 -0.674 H61 HBZ 33 HBZ H62 H6A H 0 1 N N N 31.094 18.962 27.397 4.325 2.152 -1.972 H62 HBZ 34 HBZ HO6 HO6 H 0 1 N Y N 33.118 18.540 26.476 3.931 4.281 -0.962 HO6 HBZ 35 HBZ HN1 HN1 H 0 1 N N N 35.182 23.546 28.828 0.483 -1.040 -1.090 HN1 HBZ 36 HBZ HN2 HN2 H 0 1 N N N 35.569 24.558 30.792 -1.807 -0.690 -0.803 HN2 HBZ 37 HBZ H10 H10 H 0 1 N N N 36.900 25.765 31.458 -4.901 1.283 1.866 H10 HBZ 38 HBZ H11 H11 H 0 1 N N N 38.835 26.498 32.940 -7.213 0.947 1.105 H11 HBZ 39 HBZ H13 H13 H 0 1 N N N 36.177 26.434 36.423 -5.799 -1.340 -2.222 H13 HBZ 40 HBZ H14 H14 H 0 1 N N N 34.248 25.701 34.954 -3.482 -1.003 -1.478 H14 HBZ 41 HBZ HO12 HO12 H 0 0 N N N 39.461 26.993 35.109 -8.244 0.284 -1.627 HO12 HBZ 42 # # 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 HBZ O5 C1 SING N N 1 HBZ O5 C5 SING N N 2 HBZ C1 C2 SING N N 3 HBZ C1 N1 SING N N 4 HBZ C2 O2 SING N N 5 HBZ C2 C3 SING N N 6 HBZ C3 O3 SING N N 7 HBZ C3 C4 SING N N 8 HBZ C4 O4 SING N N 9 HBZ C4 C5 SING N N 10 HBZ C5 C6 SING N N 11 HBZ C6 O6 SING N N 12 HBZ N1 C7 SING N N 13 HBZ C7 O7 DOUB N N 14 HBZ C7 N2 SING N N 15 HBZ N2 C8 SING N N 16 HBZ C8 O8 DOUB N N 17 HBZ C8 C9 SING N N 18 HBZ C9 C10 DOUB Y N 19 HBZ C9 C14 SING Y N 20 HBZ C10 C11 SING Y N 21 HBZ C11 C12 DOUB Y N 22 HBZ C12 C13 SING Y N 23 HBZ C12 O12 SING N N 24 HBZ C13 C14 DOUB Y N 25 HBZ C1 H1 SING N N 26 HBZ C2 H2 SING N N 27 HBZ O2 HO2 SING N N 28 HBZ C3 H3 SING N N 29 HBZ O3 HO3 SING N N 30 HBZ C4 H4 SING N N 31 HBZ O4 HO4 SING N N 32 HBZ C5 H5 SING N N 33 HBZ C6 H61 SING N N 34 HBZ C6 H62 SING N N 35 HBZ O6 HO6 SING N N 36 HBZ N1 HN1 SING N N 37 HBZ N2 HN2 SING N N 38 HBZ C10 H10 SING N N 39 HBZ C11 H11 SING N N 40 HBZ C13 H13 SING N N 41 HBZ C14 H14 SING N N 42 HBZ O12 HO12 SING N N 43 # # 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 HBZ SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(O)cc2" HBZ SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" HBZ SMILES CACTVS 3.341 "OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(O)cc2)[CH](O)[CH](O)[CH]1O" HBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O" HBZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)O" HBZ InChI InChI 1.03 "InChI=1S/C14H18N2O8/c17-5-8-9(19)10(20)11(21)13(24-8)16-14(23)15-12(22)6-1-3-7(18)4-2-6/h1-4,8-11,13,17-21H,5H2,(H2,15,16,22,23)/t8-,9-,10+,11-,13-/m1/s1" HBZ InChIKey InChI 1.03 YHOJJLBUFKEFNL-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 HBZ "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine" HBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]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 HBZ "CARBOHYDRATE ISOMER" D PDB ? HBZ "CARBOHYDRATE RING" pyranose PDB ? HBZ "CARBOHYDRATE ANOMER" beta PDB ? HBZ "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 HBZ "Create component" 2008-02-12 RCSB HBZ "Modify aromatic_flag" 2011-06-04 RCSB HBZ "Modify descriptor" 2011-06-04 RCSB HBZ "Other modification" 2020-07-03 RCSB HBZ "Modify synonyms" 2020-07-17 RCSB HBZ "Modify internal type" 2020-07-17 RCSB HBZ "Modify linking type" 2020-07-17 RCSB HBZ "Modify atom id" 2020-07-17 RCSB HBZ "Modify component atom id" 2020-07-17 RCSB HBZ "Modify leaving atom flag" 2020-07-17 RCSB ##