data_XXM # _chem_comp.id XXM _chem_comp.name "3-C-(hydroxylmethyl)-alpha-D-erythrofuranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;alpha-D-apiose; 3-C-(hydroxylmethyl)-alpha-D-erythrose; 3-C-(hydroxylmethyl)-D-erythrose; 3-C-(hydroxylmethyl)-erythrose; (2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-24 _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 150.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXM _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 5IBQ _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 XXM alpha-D-apiose PDB ? 2 XXM "3-C-(hydroxylmethyl)-alpha-D-erythrose" PDB ? 3 XXM "3-C-(hydroxylmethyl)-D-erythrose" PDB ? 4 XXM "3-C-(hydroxylmethyl)-erythrose" PDB ? 5 XXM "(2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol" 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 XXM O5 O01 O 0 1 N N N 23.587 22.004 21.183 3.097 -0.168 0.070 O5 XXM 1 XXM C5 C02 C 0 1 N N N 24.783 21.505 21.829 1.965 0.393 0.738 C5 XXM 2 XXM C3 C03 C 0 1 N N R 25.771 20.965 20.822 0.693 0.055 -0.043 C3 XXM 3 XXM O3 O04 O 0 1 N N N 25.116 19.946 20.036 0.789 0.511 -1.393 O3 XXM 4 XXM C4 C05 C 0 1 N N N 26.105 22.136 19.773 0.402 -1.467 0.008 C4 XXM 5 XXM O4 O06 O 0 1 N N N 27.543 22.460 20.175 -1.024 -1.544 -0.205 O4 XXM 6 XXM C1 C07 C 0 1 N N S 28.162 21.329 20.597 -1.618 -0.463 0.534 C1 XXM 7 XXM O1 O08 O 0 1 N Y N 28.600 20.497 19.646 -2.762 0.032 -0.165 O1 XXM 8 XXM C2 C09 C 0 1 N N R 26.938 20.570 21.425 -0.556 0.647 0.653 C2 XXM 9 XXM O2 O10 O 0 1 N N N 27.219 19.159 21.508 -0.991 1.830 -0.021 O2 XXM 10 XXM HO5 H1 H 0 1 N Y N 22.987 22.336 21.840 3.940 0.008 0.510 HO5 XXM 11 XXM H51 H2 H 0 1 N N N 24.504 20.699 22.524 1.895 -0.020 1.744 H51 XXM 12 XXM H52 H3 H 0 1 N N N 25.256 22.325 22.389 2.078 1.476 0.797 H52 XXM 13 XXM HO3 H4 H 0 1 N Y N 24.886 19.213 20.595 1.556 0.167 -1.871 HO3 XXM 14 XXM H41 H5 H 0 1 N N N 25.440 23.003 19.905 0.937 -1.987 -0.786 H41 XXM 15 XXM H42 H6 H 0 1 N N N 26.043 21.781 18.734 0.667 -1.876 0.983 H42 XXM 16 XXM H1 H7 H 0 1 N N N 28.953 21.558 21.326 -1.908 -0.808 1.526 H1 XXM 17 XXM HO1 H8 H 0 1 N Y N 29.014 19.743 20.050 -3.464 -0.623 -0.283 HO1 XXM 18 XXM H2 H9 H 0 1 N N N 26.971 20.983 22.444 -0.344 0.861 1.701 H2 XXM 19 XXM HO2 H10 H 0 1 N Y N 26.520 18.724 21.981 -1.771 2.243 0.373 HO2 XXM 20 # # 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 XXM O1 C1 SING N N 1 XXM C4 O4 SING N N 2 XXM C4 C3 SING N N 3 XXM O3 C3 SING N N 4 XXM O4 C1 SING N N 5 XXM C1 C2 SING N N 6 XXM C3 C2 SING N N 7 XXM C3 C5 SING N N 8 XXM O5 C5 SING N N 9 XXM C2 O2 SING N N 10 XXM O5 HO5 SING N N 11 XXM C5 H51 SING N N 12 XXM C5 H52 SING N N 13 XXM O3 HO3 SING N N 14 XXM C4 H41 SING N N 15 XXM C4 H42 SING N N 16 XXM C1 H1 SING N N 17 XXM O1 HO1 SING N N 18 XXM C2 H2 SING N N 19 XXM O2 HO2 SING N N 20 # # 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 XXM SMILES ACDLabs 12.01 "OCC1(C(C(OC1)O)O)O" XXM InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4-,5+/m0/s1" XXM InChIKey InChI 1.03 ASNHGEVAWNWCRQ-VAYJURFESA-N XXM SMILES_CANONICAL CACTVS 3.385 "OC[C@@]1(O)CO[C@H](O)[C@@H]1O" XXM SMILES CACTVS 3.385 "OC[C]1(O)CO[CH](O)[CH]1O" XXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@@]([C@H]([C@H](O1)O)O)(CO)O" XXM SMILES "OpenEye OEToolkits" 2.0.4 "C1C(C(C(O1)O)O)(CO)O" # # 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 XXM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol" XXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},3~{R},4~{R})-4-(hydroxymethyl)oxolane-2,3,4-triol" XXM "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DApia XXM "COMMON NAME" GMML 1.0 a-D-erythrofuranose XXM "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Api # # 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 XXM "CARBOHYDRATE ISOMER" D PDB ? XXM "CARBOHYDRATE RING" furanose PDB ? XXM "CARBOHYDRATE ANOMER" alpha PDB ? XXM "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 XXM "Create component" 2016-02-24 RCSB XXM "Initial release" 2016-04-20 RCSB XXM "Other modification" 2019-08-12 RCSB XXM "Other modification" 2019-12-19 RCSB XXM "Other modification" 2020-07-03 RCSB XXM "Modify name" 2020-07-17 RCSB XXM "Modify synonyms" 2020-07-17 RCSB XXM "Modify atom id" 2020-07-17 RCSB XXM "Modify component atom id" 2020-07-17 RCSB ##