data_PNG # _chem_comp.id PNG _chem_comp.name "4-nitrophenyl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H15 N O8" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE; 4-nitrophenyl alpha-D-glucoside; 4-nitrophenyl D-glucoside; 4-nitrophenyl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 301.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PNG _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 1VAL _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 PNG "4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE" PDB ? 2 PNG "4-nitrophenyl alpha-D-glucoside" PDB ? 3 PNG "4-nitrophenyl D-glucoside" PDB ? 4 PNG "4-nitrophenyl glucoside" 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 PNG C1 C1 C 0 1 N N R 6.245 44.779 -20.950 -1.205 -0.917 0.763 C1 PNG 1 PNG C2 C2 C 0 1 N N R 5.108 45.513 -20.234 -2.672 -1.354 0.719 C2 PNG 2 PNG C3 C3 C 0 1 N N S 5.527 46.038 -18.860 -3.406 -0.532 -0.346 C3 PNG 3 PNG C4 C4 C 0 1 N N S 6.267 44.973 -18.045 -3.177 0.956 -0.059 C4 PNG 4 PNG C5 C5 C 0 1 N N R 7.387 44.366 -18.878 -1.672 1.219 0.042 C5 PNG 5 PNG C6 C6 C 0 1 N N N 8.123 43.246 -18.165 -1.432 2.709 0.293 C6 PNG 6 PNG C7 C7 C 0 1 Y N N 8.306 45.221 -22.204 0.711 -0.840 -0.392 C7 PNG 7 PNG C8 C8 C 0 1 Y N N 9.102 46.073 -22.970 1.244 -0.571 0.860 C8 PNG 8 PNG C9 C9 C 0 1 Y N N 10.201 45.567 -23.688 2.591 -0.295 0.991 C9 PNG 9 PNG C10 C10 C 0 1 Y N N 10.493 44.195 -23.630 3.408 -0.286 -0.125 C10 PNG 10 PNG C11 C11 C 0 1 Y N N 9.697 43.364 -22.873 2.879 -0.553 -1.374 C11 PNG 11 PNG C12 C12 C 0 1 Y N N 8.621 43.872 -22.171 1.533 -0.835 -1.509 C12 PNG 12 PNG N1 N1 N 1 1 N N N 11.532 43.496 -24.223 4.851 0.012 0.018 N1 PNG 13 PNG O1 O1 O 0 1 N N N 7.179 45.706 -21.448 -0.614 -1.112 -0.523 O1 PNG 14 PNG O2 O2 O 0 1 N N N 4.691 46.612 -21.026 -2.747 -2.743 0.390 O2 PNG 15 PNG O3 O3 O 0 1 N N N 4.365 46.450 -18.155 -4.804 -0.823 -0.297 O3 PNG 16 PNG O4 O4 O 0 1 N N N 6.806 45.567 -16.874 -3.728 1.738 -1.121 O4 PNG 17 PNG O5 O5 O 0 1 N N N 6.838 43.815 -20.087 -1.123 0.462 1.119 O5 PNG 18 PNG O6 O6 O 0 1 N N N 7.253 42.165 -17.859 -0.028 2.975 0.269 O6 PNG 19 PNG O7 O7 O 0 1 N N N 11.347 42.752 -25.147 5.318 0.248 1.118 O7 PNG 20 PNG O8 O8 O -1 1 N N N 12.655 43.605 -23.812 5.571 0.020 -0.964 O8 PNG 21 PNG H1 H1 H 0 1 N N N 5.835 44.219 -21.823 -0.671 -1.515 1.502 H1 PNG 22 PNG H2 H2 H 0 1 N N N 4.280 44.780 -20.087 -3.132 -1.184 1.692 H2 PNG 23 PNG H3 H3 H 0 1 N N N 6.224 46.895 -19.009 -3.015 -0.780 -1.333 H3 PNG 24 PNG H4 H4 H 0 1 N N N 5.553 44.166 -17.757 -3.659 1.225 0.880 H4 PNG 25 PNG H5 H5 H 0 1 N N N 8.109 45.190 -19.079 -1.190 0.926 -0.890 H5 PNG 26 PNG H61 H61 H 0 1 N N N 9.009 42.904 -18.748 -1.837 2.983 1.267 H61 PNG 27 PNG H62 H62 H 0 1 N N N 8.648 43.617 -17.254 -1.926 3.292 -0.484 H62 PNG 28 PNG H8 H8 H 0 1 N N N 8.861 47.148 -23.008 0.607 -0.578 1.732 H8 PNG 29 PNG H9 H9 H 0 1 N N N 10.829 46.241 -24.292 3.007 -0.086 1.966 H9 PNG 30 PNG H11 H11 H 0 1 N N N 9.922 42.285 -22.828 3.518 -0.544 -2.244 H11 PNG 31 PNG H12 H12 H 0 1 N N N 7.999 43.185 -21.571 1.120 -1.044 -2.485 H12 PNG 32 PNG HO2 HO2 H 0 1 N Y N 3.985 47.067 -20.581 -2.268 -3.220 1.081 HO2 PNG 33 PNG HO3 HO3 H 0 1 N Y N 4.625 46.776 -17.301 -4.899 -1.770 -0.470 HO3 PNG 34 PNG HO4 HO4 H 0 1 N Y N 7.265 44.906 -16.368 -4.673 1.537 -1.154 HO4 PNG 35 PNG HO6 HO6 H 0 1 N Y N 7.713 41.464 -17.412 0.080 3.922 0.431 HO6 PNG 36 # # 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 PNG C1 C2 SING N N 1 PNG C1 O1 SING N N 2 PNG C1 O5 SING N N 3 PNG C1 H1 SING N N 4 PNG C2 C3 SING N N 5 PNG C2 O2 SING N N 6 PNG C2 H2 SING N N 7 PNG C3 C4 SING N N 8 PNG C3 O3 SING N N 9 PNG C3 H3 SING N N 10 PNG C4 C5 SING N N 11 PNG C4 O4 SING N N 12 PNG C4 H4 SING N N 13 PNG C5 C6 SING N N 14 PNG C5 O5 SING N N 15 PNG C5 H5 SING N N 16 PNG C6 O6 SING N N 17 PNG C6 H61 SING N N 18 PNG C6 H62 SING N N 19 PNG C7 C8 DOUB Y N 20 PNG C7 C12 SING Y N 21 PNG C7 O1 SING N N 22 PNG C8 C9 SING Y N 23 PNG C8 H8 SING N N 24 PNG C9 C10 DOUB Y N 25 PNG C9 H9 SING N N 26 PNG C10 C11 SING Y N 27 PNG C10 N1 SING N N 28 PNG C11 C12 DOUB Y N 29 PNG C11 H11 SING N N 30 PNG C12 H12 SING N N 31 PNG N1 O7 DOUB N N 32 PNG N1 O8 SING N N 33 PNG O2 HO2 SING N N 34 PNG O3 HO3 SING N N 35 PNG O4 HO4 SING N N 36 PNG O6 HO6 SING N N 37 # # 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 PNG SMILES ACDLabs 10.04 "[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2" PNG SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" PNG SMILES CACTVS 3.341 "OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O" PNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" PNG SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O" PNG InChI InChI 1.03 "InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1" PNG InChIKey InChI 1.03 IFBHRQDFSNCLOZ-ZIQFBCGOSA-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 PNG "SYSTEMATIC NAME" ACDLabs 10.04 "4-nitrophenyl alpha-D-glucopyranoside" PNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol" PNG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 "4'-nitrophenyl-a-D-glucopyranoside" # _pdbx_chem_comp_related.comp_id PNG _pdbx_chem_comp_related.related_comp_id GLC _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 PNG C1 GLC C1 "Carbohydrate core" 2 PNG C2 GLC C2 "Carbohydrate core" 3 PNG C3 GLC C3 "Carbohydrate core" 4 PNG C4 GLC C4 "Carbohydrate core" 5 PNG C5 GLC C5 "Carbohydrate core" 6 PNG C6 GLC C6 "Carbohydrate core" 7 PNG O1 GLC O1 "Carbohydrate core" 8 PNG O2 GLC O2 "Carbohydrate core" 9 PNG O3 GLC O3 "Carbohydrate core" 10 PNG O4 GLC O4 "Carbohydrate core" 11 PNG O5 GLC O5 "Carbohydrate core" 12 PNG O6 GLC O6 "Carbohydrate core" 13 PNG H1 GLC H1 "Carbohydrate core" 14 PNG H2 GLC H2 "Carbohydrate core" 15 PNG H3 GLC H3 "Carbohydrate core" 16 PNG H4 GLC H4 "Carbohydrate core" 17 PNG H5 GLC H5 "Carbohydrate core" 18 PNG H61 GLC H61 "Carbohydrate core" 19 PNG H62 GLC H62 "Carbohydrate core" 20 PNG HO2 GLC HO2 "Carbohydrate core" 21 PNG HO3 GLC HO3 "Carbohydrate core" 22 PNG HO4 GLC HO4 "Carbohydrate core" 23 PNG HO6 GLC HO6 "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 PNG "CARBOHYDRATE ISOMER" D PDB ? PNG "CARBOHYDRATE RING" pyranose PDB ? PNG "CARBOHYDRATE ANOMER" alpha PDB ? PNG "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 PNG "Create component" 1999-07-08 RCSB PNG "Modify descriptor" 2011-06-04 RCSB PNG "Other modification" 2020-07-03 RCSB PNG "Modify parent residue" 2020-07-17 RCSB PNG "Modify name" 2020-07-17 RCSB PNG "Modify synonyms" 2020-07-17 RCSB PNG "Modify linking type" 2020-07-17 RCSB PNG "Modify leaving atom flag" 2020-07-17 RCSB ##