data_CBF # _chem_comp.id CBF _chem_comp.name "(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H13 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-01 _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 223.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CBF _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 1P4J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CBF _pdbx_chem_comp_synonyms.name "C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 CBF O6 O6 O 0 1 N N N 33.344 18.784 27.254 2.364 2.855 0.148 O6 CBF 1 CBF C6 C6 C 0 1 N N N 32.245 19.490 27.796 2.506 1.548 -0.410 C6 CBF 2 CBF C5 C5 C 0 1 N N R 32.331 20.974 27.435 1.424 0.629 0.161 C5 CBF 3 CBF O5 O5 O 0 1 N N N 33.427 21.578 28.144 0.139 1.084 -0.266 O5 CBF 4 CBF C1 C1 C 0 1 N N R 33.553 22.994 27.930 -0.951 0.308 0.235 C1 CBF 5 CBF O1 O1 O 0 1 N N N 32.350 23.655 28.269 -0.929 0.321 1.664 O1 CBF 6 CBF C7 C7 C 0 1 N N N 34.664 23.536 28.823 -2.252 0.893 -0.253 C7 CBF 7 CBF O7 O7 O 0 1 N N N 34.348 24.146 29.849 -3.039 1.366 0.539 O7 CBF 8 CBF N1 N1 N 0 1 N N N 35.920 23.185 28.569 -2.540 0.890 -1.570 N1 CBF 9 CBF C2 C2 C 0 1 N N R 33.868 23.241 26.449 -0.821 -1.134 -0.264 C2 CBF 10 CBF O2 O2 O 0 1 N N N 33.992 24.626 26.198 -1.877 -1.926 0.282 O2 CBF 11 CBF C3 C3 C 0 1 N N S 32.750 22.638 25.585 0.529 -1.701 0.185 C3 CBF 12 CBF O3 O3 O 0 1 N N N 33.069 22.762 24.215 0.691 -3.021 -0.338 O3 CBF 13 CBF C4 C4 C 0 1 N N S 32.537 21.159 25.926 1.650 -0.799 -0.342 C4 CBF 14 CBF O4 O4 O 0 1 N N N 31.418 20.667 25.220 2.910 -1.278 0.132 O4 CBF 15 CBF HO6 HO6 H 0 1 N N N 33.277 17.865 27.486 3.019 3.492 -0.170 HO6 CBF 16 CBF H61 H61 H 0 1 N N N 31.312 19.073 27.388 2.402 1.602 -1.494 H61 CBF 17 CBF H62 H62 H 0 1 N N N 32.253 19.384 28.891 3.490 1.150 -0.159 H62 CBF 18 CBF H5 H5 H 0 1 N N N 31.385 21.458 27.722 1.472 0.644 1.249 H5 CBF 19 CBF HO1 HO1 H 0 1 N N N 32.487 24.184 29.046 -1.007 1.204 2.050 HO1 CBF 20 CBF HN11 HN11 H 0 0 N N N 36.644 23.414 29.219 -1.910 0.512 -2.203 HN11 CBF 21 CBF HN12 HN12 H 0 0 N N N 36.141 22.691 27.728 -3.377 1.267 -1.884 HN12 CBF 22 CBF H2 H2 H 0 1 N N N 34.823 22.759 26.194 -0.879 -1.149 -1.352 H2 CBF 23 CBF HO2 HO2 H 0 1 N N N 34.187 24.765 25.279 -2.763 -1.620 0.042 HO2 CBF 24 CBF H3 H3 H 0 1 N N N 31.822 23.190 25.796 0.567 -1.733 1.274 H3 CBF 25 CBF HO3 HO3 H 0 1 N N N 32.371 22.386 23.692 0.010 -3.644 -0.051 HO3 CBF 26 CBF H4 H4 H 0 1 N N N 33.433 20.595 25.629 1.643 -0.808 -1.431 H4 CBF 27 CBF HO4 HO4 H 0 1 N N N 31.554 20.786 24.287 3.667 -0.751 -0.160 HO4 CBF 28 # # 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 CBF O6 C6 SING N N 1 CBF O6 HO6 SING N N 2 CBF C6 C5 SING N N 3 CBF C6 H61 SING N N 4 CBF C6 H62 SING N N 5 CBF C5 O5 SING N N 6 CBF C5 C4 SING N N 7 CBF C5 H5 SING N N 8 CBF O5 C1 SING N N 9 CBF C1 O1 SING N N 10 CBF C1 C7 SING N N 11 CBF C1 C2 SING N N 12 CBF O1 HO1 SING N N 13 CBF C7 O7 DOUB N N 14 CBF C7 N1 SING N N 15 CBF N1 HN11 SING N N 16 CBF N1 HN12 SING N N 17 CBF C2 O2 SING N N 18 CBF C2 C3 SING N N 19 CBF C2 H2 SING N N 20 CBF O2 HO2 SING N N 21 CBF C3 O3 SING N N 22 CBF C3 C4 SING N N 23 CBF C3 H3 SING N N 24 CBF O3 HO3 SING N N 25 CBF C4 O4 SING N N 26 CBF C4 H4 SING N N 27 CBF O4 HO4 SING N N 28 # # 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 CBF SMILES ACDLabs 11.02 "O=C(N)C1(O)OC(C(O)C(O)C1O)CO" CBF SMILES_CANONICAL CACTVS 3.352 "NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" CBF SMILES CACTVS 3.352 "NC(=O)[C]1(O)O[CH](CO)[CH](O)[CH](O)[CH]1O" CBF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(C(=O)N)O)O)O)O)O" CBF SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(C(O1)(C(=O)N)O)O)O)O)O" CBF InChI InChI 1.03 "InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1" CBF InChIKey InChI 1.03 DTZYCNDAJQDPQC-UHKLXPPTSA-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 CBF "SYSTEMATIC NAME" ACDLabs 11.02 "(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide (non-preferred name)" CBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide" # # 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 CBF "CARBOHYDRATE ISOMER" D PDB ? CBF "CARBOHYDRATE RING" pyranose PDB ? CBF "CARBOHYDRATE ANOMER" alpha PDB ? CBF "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 CBF "Create component" 2003-05-01 RCSB CBF "Modify descriptor" 2011-06-04 RCSB CBF "Other modification" 2020-07-03 RCSB CBF "Modify name" 2020-07-17 RCSB CBF "Modify synonyms" 2020-07-17 RCSB CBF "Modify internal type" 2020-07-17 RCSB CBF "Modify linking type" 2020-07-17 RCSB ##