data_R2G # _chem_comp.id R2G _chem_comp.name "2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-09 _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 116.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2G _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 3KVR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 R2G C1 C1 C 0 1 N N N -3.562 39.380 -125.250 0.773 -1.584 0.024 C1 R2G 1 R2G C2 C2 C 0 1 N N N -2.459 39.384 -125.989 1.463 -0.732 0.751 C2 R2G 2 R2G C3 C3 C 0 1 N N R -2.957 40.202 -127.222 0.975 0.663 0.400 C3 R2G 3 R2G O3 O3 O 0 1 N N N -2.049 39.952 -128.231 1.901 1.327 -0.463 O3 R2G 4 R2G C4 C4 C 0 1 N N S -4.311 39.545 -127.319 -0.350 0.355 -0.340 C4 R2G 5 R2G O4 O4 O 0 1 N N N -4.524 40.059 -125.964 -0.120 -0.993 -0.801 O4 R2G 6 R2G C5 C5 C 0 1 N N N -5.610 39.878 -128.085 -1.539 0.415 0.621 C5 R2G 7 R2G O5 O5 O 0 1 N N N -6.766 40.160 -127.221 -2.753 0.242 -0.113 O5 R2G 8 R2G H1 H1 H 0 1 N N N -3.682 38.930 -124.275 0.910 -2.654 0.079 H1 R2G 9 R2G H2 H2 H 0 1 N N N -1.492 38.946 -125.793 2.234 -0.979 1.467 H2 R2G 10 R2G H3 H3 H 0 1 N N N -3.047 41.269 -126.968 0.793 1.251 1.299 H3 R2G 11 R2G HO3 HO3 H 0 1 N N N -1.242 40.420 -128.054 2.778 1.455 -0.075 HO3 R2G 12 R2G H4 H4 H 0 1 N N N -4.187 38.452 -127.289 -0.494 1.033 -1.181 H4 R2G 13 R2G H51 H51 H 0 1 N N N -5.424 40.763 -128.711 -1.447 -0.377 1.363 H51 R2G 14 R2G H52 H52 H 0 1 N N N -5.861 39.021 -128.727 -1.553 1.383 1.122 H52 R2G 15 R2G HO5 HO5 H 0 1 N N N -7.524 40.355 -127.759 -3.550 0.269 0.433 HO5 R2G 16 # # 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 R2G O3 C3 SING N N 1 R2G C5 C4 SING N N 2 R2G C5 O5 SING N N 3 R2G C4 C3 SING N N 4 R2G C4 O4 SING N N 5 R2G C3 C2 SING N N 6 R2G C2 C1 DOUB N N 7 R2G O4 C1 SING N N 8 R2G C1 H1 SING N N 9 R2G C2 H2 SING N N 10 R2G C3 H3 SING N N 11 R2G O3 HO3 SING N N 12 R2G C4 H4 SING N N 13 R2G C5 H51 SING N N 14 R2G C5 H52 SING N N 15 R2G O5 HO5 SING N N 16 # # 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 R2G InChI InChI 1.03 "InChI=1S/C5H8O3/c6-3-5-4(7)1-2-8-5/h1-2,4-7H,3H2/t4-,5+/m1/s1" R2G InChIKey InChI 1.03 SGOSIWMWLVSBIC-UHNVWZDZSA-N R2G SMILES_CANONICAL CACTVS 3.385 OC[C@@H]1OC=C[C@H]1O R2G SMILES CACTVS 3.385 OC[CH]1OC=C[CH]1O R2G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CO[C@H]([C@@H]1O)CO" R2G SMILES "OpenEye OEToolkits" 2.0.7 "C1=COC(C1O)CO" # _pdbx_chem_comp_identifier.comp_id R2G _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~{R})-2-(hydroxymethyl)-2,3-dihydrofuran-3-ol" # # 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 R2G "CARBOHYDRATE ISOMER" L PDB ? R2G "CARBOHYDRATE RING" dihydrofuran PDB ? R2G "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 R2G "Create component" 2009-12-09 RCSB R2G "Modify descriptor" 2011-06-04 RCSB R2G "Other modification" 2020-04-12 RCSB R2G "Other modification" 2020-07-03 RCSB R2G "Modify component atom id" 2020-07-17 RCSB ##