data_JFZ # _chem_comp.id JFZ _chem_comp.name "4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H15 N O7" _chem_comp.mon_nstd_parent_comp_id FUC _chem_comp.pdbx_synonyms ;4-nitrophenyl-alpha-L-fucose; 4-nitrophenyl 6-deoxy-alpha-L-galactoside; 4-nitrophenyl 6-deoxy-L-galactoside; 4-nitrophenyl 6-deoxy-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _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 285.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFZ _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 2WVU _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 JFZ 4-nitrophenyl-alpha-L-fucose PDB ? 2 JFZ "4-nitrophenyl 6-deoxy-alpha-L-galactoside" PDB ? 3 JFZ "4-nitrophenyl 6-deoxy-L-galactoside" PDB ? 4 JFZ "4-nitrophenyl 6-deoxy-galactoside" 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 JFZ C1 C1 C 0 1 N N S 17.944 -54.251 -39.976 1.319 0.451 -0.878 C1 JFZ 1 JFZ C2 C2 C 0 1 N N S 18.937 -54.474 -38.816 2.746 0.991 -0.748 C2 JFZ 2 JFZ O2 O2 O 0 1 N N N 19.537 -55.751 -38.879 2.725 2.418 -0.828 O2 JFZ 3 JFZ C3 C3 C 0 1 N N R 19.998 -53.349 -38.776 3.325 0.563 0.604 C3 JFZ 4 JFZ O3 O3 O 0 1 N N N 21.107 -53.568 -38.297 4.681 1.000 0.704 O3 JFZ 5 JFZ C4 C4 C 0 1 N N S 19.534 -51.907 -38.975 3.270 -0.964 0.710 C4 JFZ 6 JFZ O4 O4 O 0 1 N N N 19.034 -51.554 -37.677 4.092 -1.543 -0.306 O4 JFZ 7 JFZ C5 C5 C 0 1 N N S 18.393 -51.812 -40.020 1.823 -1.429 0.524 C5 JFZ 8 JFZ C6 C6 C 0 1 N N N 17.619 -50.485 -39.964 1.769 -2.958 0.568 C6 JFZ 9 JFZ O5 O5 O 0 1 N N N 17.393 -52.898 -39.865 1.336 -0.971 -0.739 O5 JFZ 10 JFZ O1 "O1'" O 0 1 N N N 18.592 -54.527 -41.267 0.499 1.020 0.145 O1 JFZ 11 JFZ "C1'" "C1'" C 0 1 Y N N 17.815 -54.591 -42.400 -0.826 0.723 0.109 "C1'" JFZ 12 JFZ "C2'" "C2'" C 0 1 Y N N 18.429 -54.301 -43.624 -1.327 -0.104 -0.887 "C2'" JFZ 13 JFZ "C3'" "C3'" C 0 1 Y N N 17.695 -54.358 -44.807 -2.674 -0.409 -0.918 "C3'" JFZ 14 JFZ "C4'" "C4'" C 0 1 Y N N 16.344 -54.713 -44.769 -3.523 0.109 0.042 "C4'" JFZ 15 JFZ "C5'" "C5'" C 0 1 Y N N 15.728 -55.014 -43.547 -3.027 0.933 1.035 "C5'" JFZ 16 JFZ "C6'" "C6'" C 0 1 Y N N 16.461 -54.956 -42.362 -1.681 1.241 1.071 "C6'" JFZ 17 JFZ "N1'" "N1'" N 1 1 N N N 15.636 -54.767 -45.901 -4.966 -0.219 0.007 "N1'" JFZ 18 JFZ "O2'" "O2'" O 0 1 N N N 14.540 -55.665 -45.998 -5.404 -0.945 -0.868 "O2'" JFZ 19 JFZ "O3'" "O3'" O -1 1 N N N 15.955 -53.917 -47.016 -5.715 0.236 0.852 "O3'" JFZ 20 JFZ H1 H1 H 0 1 N N N 17.121 -54.969 -39.845 0.918 0.716 -1.856 H1 JFZ 21 JFZ H2 H2 H 0 1 N N N 18.360 -54.403 -37.882 3.362 0.589 -1.552 H2 JFZ 22 JFZ HO2 H3 H 0 1 N Y N 20.140 -55.854 -38.152 2.365 2.760 -1.658 HO2 JFZ 23 JFZ H4 H4 H 0 1 N N N 20.378 -51.269 -39.276 3.630 -1.275 1.691 H4 JFZ 24 JFZ HO4 H5 H 0 1 N Y N 19.736 -51.613 -37.040 4.104 -2.510 -0.298 HO4 JFZ 25 JFZ H5 H6 H 0 1 N N N 18.847 -51.895 -41.019 1.204 -1.020 1.322 H5 JFZ 26 JFZ H61 H7 H 0 1 N N N 18.321 -49.645 -40.075 2.388 -3.367 -0.230 H61 JFZ 27 JFZ H62 H8 H 0 1 N N N 16.881 -50.456 -40.779 2.140 -3.307 1.531 H62 JFZ 28 JFZ H63 H9 H 0 1 N N N 17.100 -50.404 -38.997 0.739 -3.289 0.434 H63 JFZ 29 JFZ H10 H10 H 0 1 N N N 19.475 -54.032 -43.652 -0.664 -0.508 -1.637 H10 JFZ 30 JFZ H11 H11 H 0 1 N N N 18.169 -54.129 -45.750 -3.064 -1.052 -1.693 H11 JFZ 31 JFZ H12 H12 H 0 1 N N N 14.684 -55.291 -43.523 -3.693 1.337 1.784 H12 JFZ 32 JFZ H13 H13 H 0 1 N N N 15.989 -55.191 -41.420 -1.293 1.881 1.849 H13 JFZ 33 JFZ H3 H14 H 0 1 N N N 20.305 -53.485 -39.823 2.738 1.007 1.409 H3 JFZ 34 JFZ HO3 H15 H 0 1 N Y N 21.247 -54.506 -38.237 4.791 1.959 0.638 HO3 JFZ 35 # # 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 JFZ "O3'" "N1'" SING N N 1 JFZ "O2'" "N1'" DOUB N N 2 JFZ "N1'" "C4'" SING N N 3 JFZ "C3'" "C4'" DOUB Y N 4 JFZ "C3'" "C2'" SING Y N 5 JFZ "C4'" "C5'" SING Y N 6 JFZ "C2'" "C1'" DOUB Y N 7 JFZ "C5'" "C6'" DOUB Y N 8 JFZ "C1'" "C6'" SING Y N 9 JFZ "C1'" O1 SING N N 10 JFZ O1 C1 SING N N 11 JFZ C5 C6 SING N N 12 JFZ C5 O5 SING N N 13 JFZ C5 C4 SING N N 14 JFZ C1 O5 SING N N 15 JFZ C1 C2 SING N N 16 JFZ C4 C3 SING N N 17 JFZ C4 O4 SING N N 18 JFZ O2 C2 SING N N 19 JFZ C2 C3 SING N N 20 JFZ C3 O3 SING N N 21 JFZ C1 H1 SING N N 22 JFZ C2 H2 SING N N 23 JFZ O2 HO2 SING N N 24 JFZ C4 H4 SING N N 25 JFZ O4 HO4 SING N N 26 JFZ C5 H5 SING N N 27 JFZ C6 H61 SING N N 28 JFZ C6 H62 SING N N 29 JFZ C6 H63 SING N N 30 JFZ "C2'" H10 SING N N 31 JFZ "C3'" H11 SING N N 32 JFZ "C5'" H12 SING N N 33 JFZ "C6'" H13 SING N N 34 JFZ C3 H3 SING N N 35 JFZ O3 HO3 SING N N 36 # # 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 JFZ InChI InChI 1.03 "InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1" JFZ InChIKey InChI 1.03 YILIDCGSXCGACV-SQKFTNEHSA-N JFZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O" JFZ SMILES CACTVS 3.385 "C[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O" JFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)Oc2ccc(cc2)[N+](=O)[O-])O)O)O" JFZ SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)O)O" # _pdbx_chem_comp_identifier.comp_id JFZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{R},5~{S},6~{S})-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id JFZ _pdbx_chem_comp_related.related_comp_id FUC _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 JFZ C1 FUC C1 "Carbohydrate core" 2 JFZ C2 FUC C2 "Carbohydrate core" 3 JFZ C3 FUC C3 "Carbohydrate core" 4 JFZ C4 FUC C4 "Carbohydrate core" 5 JFZ C5 FUC C5 "Carbohydrate core" 6 JFZ C6 FUC C6 "Carbohydrate core" 7 JFZ O1 FUC O1 "Carbohydrate core" 8 JFZ O2 FUC O2 "Carbohydrate core" 9 JFZ O3 FUC O3 "Carbohydrate core" 10 JFZ O4 FUC O4 "Carbohydrate core" 11 JFZ O5 FUC O5 "Carbohydrate core" 12 JFZ H1 FUC H1 "Carbohydrate core" 13 JFZ H3 FUC H3 "Carbohydrate core" 14 JFZ HO3 FUC HO3 "Carbohydrate core" 15 JFZ H2 FUC H2 "Carbohydrate core" 16 JFZ HO2 FUC HO2 "Carbohydrate core" 17 JFZ H4 FUC H4 "Carbohydrate core" 18 JFZ HO4 FUC HO4 "Carbohydrate core" 19 JFZ H5 FUC H5 "Carbohydrate core" 20 JFZ H61 FUC H61 "Carbohydrate core" 21 JFZ H62 FUC H62 "Carbohydrate core" 22 JFZ H63 FUC H63 "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 JFZ "CARBOHYDRATE ISOMER" L PDB ? JFZ "CARBOHYDRATE RING" pyranose PDB ? JFZ "CARBOHYDRATE ANOMER" alpha PDB ? JFZ "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 JFZ "Create component" 2019-02-19 EBI JFZ "Initial release" 2019-02-27 RCSB JFZ "Other modification" 2020-07-03 RCSB JFZ "Modify parent residue" 2020-07-17 RCSB JFZ "Modify name" 2020-07-17 RCSB JFZ "Modify synonyms" 2020-07-17 RCSB JFZ "Modify internal type" 2020-07-17 RCSB JFZ "Modify linking type" 2020-07-17 RCSB JFZ "Modify atom id" 2020-07-17 RCSB JFZ "Modify component atom id" 2020-07-17 RCSB JFZ "Modify leaving atom flag" 2020-07-17 RCSB ##