data_EPG # _chem_comp.id EPG _chem_comp.name "(2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H16 O7" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,5-TRIOL; 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE; (2R)-oxiran-2-ylmethyl alpha-D-glucoside; (2R)-oxiran-2-ylmethyl D-glucoside; (2R)-oxiran-2-ylmethyl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-28 _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 236.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPG _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 1J11 _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 EPG "2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,5-TRIOL" PDB ? 2 EPG "2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE" PDB ? 3 EPG "(2R)-oxiran-2-ylmethyl alpha-D-glucoside" PDB ? 4 EPG "(2R)-oxiran-2-ylmethyl D-glucoside" PDB ? 5 EPG "(2R)-oxiran-2-ylmethyl 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 EPG C1 C1 C 0 1 N N S 23.104 59.850 38.583 -0.762 1.094 -0.088 C1 EPG 1 EPG O1 O1 O 0 1 N N N 23.939 60.176 39.676 -0.914 -0.007 0.809 O1 EPG 2 EPG C2 C2 C 0 1 N N R 22.693 61.046 37.702 -1.462 0.771 -1.410 C2 EPG 3 EPG O2 O2 O 0 1 N N N 23.803 61.678 37.062 -2.856 0.565 -1.175 O2 EPG 4 EPG C3 C3 C 0 1 N N S 21.945 62.033 38.584 -0.847 -0.501 -2.003 C3 EPG 5 EPG O3 O3 O 0 1 N N N 21.487 63.135 37.825 -1.386 -0.732 -3.306 O3 EPG 6 EPG C4 C4 C 0 1 N N S 20.764 61.365 39.277 0.671 -0.312 -2.097 C4 EPG 7 EPG O4 O4 O 0 1 N N N 20.226 62.258 40.236 1.280 -1.537 -2.509 O4 EPG 8 EPG C5 C5 C 0 1 N N R 21.213 60.080 39.993 1.209 0.090 -0.723 C5 EPG 9 EPG O5 O5 O 0 1 N N N 21.934 59.228 39.077 0.625 1.328 -0.320 O5 EPG 10 EPG C6 C6 C 0 1 N N N 20.074 59.281 40.582 2.729 0.247 -0.798 C6 EPG 11 EPG O6 O6 O 0 1 N N N 19.231 58.756 39.566 3.234 0.621 0.485 O6 EPG 12 EPG C7 C7 C 0 1 N N N 24.376 59.082 40.445 -0.250 0.354 2.022 C7 EPG 13 EPG C8 C8 C 0 1 N N R 24.720 59.582 41.827 -0.376 -0.788 3.032 C8 EPG 14 EPG C9 C9 C 0 1 N N N 25.717 60.713 41.681 0.243 -0.587 4.416 C9 EPG 15 EPG O8 O8 O 0 1 N N N 23.529 60.047 42.486 -1.170 -0.561 4.199 O8 EPG 16 EPG H1 H1 H 0 1 N N N 23.702 59.175 37.927 -1.211 1.984 0.351 H1 EPG 17 EPG H2 H2 H 0 1 N N N 22.044 60.674 36.874 -1.328 1.599 -2.106 H2 EPG 18 EPG HO2 HO2 H 0 1 N Y N 23.549 62.415 36.519 -3.200 1.386 -0.797 HO2 EPG 19 EPG H3 H3 H 0 1 N N N 22.657 62.395 39.361 -1.071 -1.350 -1.358 H3 EPG 20 EPG HO3 HO3 H 0 1 N Y N 21.019 63.751 38.376 -2.342 -0.832 -3.199 HO3 EPG 21 EPG H4 H4 H 0 1 N N N 19.997 61.104 38.510 0.897 0.468 -2.823 H4 EPG 22 EPG HO4 HO4 H 0 1 N Y N 19.489 61.841 40.668 0.908 -1.758 -3.373 HO4 EPG 23 EPG H5 H5 H 0 1 N N N 21.861 60.416 40.835 0.960 -0.681 0.004 H5 EPG 24 EPG H61 H61 H 0 1 N N N 20.445 58.478 41.260 2.980 1.019 -1.525 H61 EPG 25 EPG H62 H62 H 0 1 N N N 19.495 59.879 41.324 3.177 -0.698 -1.103 H62 EPG 26 EPG HO6 HO6 H 0 1 N Y N 18.514 58.253 39.936 4.193 0.709 0.394 HO6 EPG 27 EPG H71 H71 H 0 1 N N N 23.637 58.246 40.462 0.802 0.543 1.817 H71 EPG 28 EPG H72 H72 H 0 1 N N N 25.218 58.529 39.966 -0.708 1.254 2.433 H72 EPG 29 EPG H8 H8 H 0 1 N N N 25.161 58.762 42.441 -0.367 -1.794 2.612 H8 EPG 30 EPG H91 H91 H 0 1 N N N 26.726 61.163 41.825 0.664 -1.460 4.915 H91 EPG 31 EPG H92 H92 H 0 1 N N N 26.389 61.363 41.074 0.745 0.359 4.615 H92 EPG 32 # # 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 EPG C1 O1 SING N N 1 EPG C1 C2 SING N N 2 EPG C1 O5 SING N N 3 EPG C1 H1 SING N N 4 EPG O1 C7 SING N N 5 EPG C2 O2 SING N N 6 EPG C2 C3 SING N N 7 EPG C2 H2 SING N N 8 EPG O2 HO2 SING N N 9 EPG C3 O3 SING N N 10 EPG C3 C4 SING N N 11 EPG C3 H3 SING N N 12 EPG O3 HO3 SING N N 13 EPG C4 O4 SING N N 14 EPG C4 C5 SING N N 15 EPG C4 H4 SING N N 16 EPG O4 HO4 SING N N 17 EPG C5 O5 SING N N 18 EPG C5 C6 SING N N 19 EPG C5 H5 SING N N 20 EPG C6 O6 SING N N 21 EPG C6 H61 SING N N 22 EPG C6 H62 SING N N 23 EPG O6 HO6 SING N N 24 EPG C7 C8 SING N N 25 EPG C7 H71 SING N N 26 EPG C7 H72 SING N N 27 EPG C8 C9 SING N N 28 EPG C8 O8 SING N N 29 EPG C8 H8 SING N N 30 EPG C9 O8 SING N N 31 EPG C9 H91 SING N N 32 EPG C9 H92 SING N N 33 # # 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 EPG SMILES ACDLabs 10.04 "O(CC1OC1)C2OC(C(O)C(O)C2O)CO" EPG SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O" EPG SMILES CACTVS 3.341 "OC[CH]1O[CH](OC[CH]2CO2)[CH](O)[CH](O)[CH]1O" EPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" EPG SMILES "OpenEye OEToolkits" 1.5.0 "C1C(O1)COC2C(C(C(C(O2)CO)O)O)O" EPG InChI InChI 1.03 "InChI=1S/C9H16O7/c10-1-5-6(11)7(12)8(13)9(16-5)15-3-4-2-14-4/h4-13H,1-3H2/t4-,5-,6-,7+,8-,9+/m1/s1" EPG InChIKey InChI 1.03 NXJZWOCFSMYDAS-NZJLWHDDSA-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 EPG "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside" EPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R)-oxiran-2-yl]methoxy]oxane-3,4,5-triol" EPG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 "2,3-epoxypropyl-a-D-glucopyranoside" # _pdbx_chem_comp_related.comp_id EPG _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 EPG C1 GLC C1 "Carbohydrate core" 2 EPG C2 GLC C2 "Carbohydrate core" 3 EPG C3 GLC C3 "Carbohydrate core" 4 EPG C4 GLC C4 "Carbohydrate core" 5 EPG C5 GLC C5 "Carbohydrate core" 6 EPG C6 GLC C6 "Carbohydrate core" 7 EPG O1 GLC O1 "Carbohydrate core" 8 EPG O2 GLC O2 "Carbohydrate core" 9 EPG O3 GLC O3 "Carbohydrate core" 10 EPG O4 GLC O4 "Carbohydrate core" 11 EPG O5 GLC O5 "Carbohydrate core" 12 EPG O6 GLC O6 "Carbohydrate core" 13 EPG H1 GLC H1 "Carbohydrate core" 14 EPG H2 GLC H2 "Carbohydrate core" 15 EPG H3 GLC H3 "Carbohydrate core" 16 EPG H4 GLC H4 "Carbohydrate core" 17 EPG H5 GLC H5 "Carbohydrate core" 18 EPG H61 GLC H61 "Carbohydrate core" 19 EPG H62 GLC H62 "Carbohydrate core" 20 EPG HO2 GLC HO2 "Carbohydrate core" 21 EPG HO3 GLC HO3 "Carbohydrate core" 22 EPG HO4 GLC HO4 "Carbohydrate core" 23 EPG 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 EPG "CARBOHYDRATE ISOMER" D PDB ? EPG "CARBOHYDRATE RING" pyranose PDB ? EPG "CARBOHYDRATE ANOMER" alpha PDB ? EPG "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 EPG "Create component" 2002-11-28 RCSB EPG "Modify descriptor" 2011-06-04 RCSB EPG "Other modification" 2020-07-03 RCSB EPG "Modify parent residue" 2020-07-17 RCSB EPG "Modify name" 2020-07-17 RCSB EPG "Modify synonyms" 2020-07-17 RCSB EPG "Modify linking type" 2020-07-17 RCSB EPG "Modify leaving atom flag" 2020-07-17 RCSB ##