data_C3X # _chem_comp.id C3X _chem_comp.name "(2R)-oxiran-2-ylmethyl beta-D-xylopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 O6" _chem_comp.mon_nstd_parent_comp_id XYP _chem_comp.pdbx_synonyms ;2,3-EPOXYPROPYL-BETA-D-XYLOSIDE; (2R)-oxiran-2-ylmethyl beta-D-xyloside; (2R)-oxiran-2-ylmethyl D-xyloside; (2R)-oxiran-2-ylmethyl xyloside ; _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 206.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3X _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 1REF _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 C3X "2,3-EPOXYPROPYL-BETA-D-XYLOSIDE" PDB ? 2 C3X "(2R)-oxiran-2-ylmethyl beta-D-xyloside" PDB ? 3 C3X "(2R)-oxiran-2-ylmethyl D-xyloside" PDB ? 4 C3X "(2R)-oxiran-2-ylmethyl xyloside" 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 C3X C1 C1 C 0 1 N N S 81.889 22.645 10.748 -0.154 0.275 -0.005 C1 C3X 1 C3X C2 C2 C 0 1 N N R 81.816 23.942 11.585 -1.064 -0.232 1.115 C2 C3X 2 C3X C3 C3 C 0 1 N N S 83.180 24.244 12.220 -0.477 0.188 2.467 C3 C3X 3 C3X C4 C4 C 0 1 N N R 83.732 23.020 12.965 0.977 -0.288 2.539 C4 C3X 4 C3X C5 C5 C 0 1 N N N 83.748 21.791 12.043 1.733 0.224 1.311 C5 C3X 5 C3X O1 O1 O 0 1 N N N 80.575 22.226 10.341 -0.711 -0.087 -1.270 O1 C3X 6 C3X O2 O2 O 0 1 N N N 81.467 25.041 10.759 -2.369 0.329 0.962 O2 C3X 7 C3X O3 O3 O 0 1 N N N 83.061 25.309 13.131 -1.235 -0.404 3.524 O3 C3X 8 C3X O4 O4 O 0 1 N N N 85.042 23.293 13.400 1.589 0.222 3.725 O4 C3X 9 C3X O5 O5 O 0 1 N N N 82.439 21.581 11.509 1.142 -0.303 0.125 O5 C3X 10 C3X "C1'" "C1'" C 0 1 N N N 80.448 21.905 8.943 0.174 0.417 -2.271 "C1'" C3X 11 C3X "C2'" "C2'" C 0 1 N N R 79.146 21.178 8.578 -0.367 0.060 -3.657 "C2'" C3X 12 C3X "C3'" "C3'" C 0 1 N N N 77.840 21.773 9.179 0.455 0.485 -4.875 "C3'" C3X 13 C3X "O'" "O'" O 0 1 N N N 79.006 21.278 7.152 0.375 -0.875 -4.441 "O'" C3X 14 C3X H1 H1 H 0 1 N N N 82.527 22.869 9.862 -0.074 1.360 0.057 H1 C3X 15 C3X H2 H2 H 0 1 N N N 81.045 23.794 12.377 -1.127 -1.319 1.068 H2 C3X 16 C3X H3 H3 H 0 1 N N N 83.882 24.514 11.397 -0.510 1.273 2.558 H3 C3X 17 C3X H4 H4 H 0 1 N N N 83.075 22.804 13.840 1.004 -1.377 2.556 H4 C3X 18 C3X H51 H51 H 0 1 N N N 84.521 21.873 11.244 1.687 1.312 1.286 H51 C3X 19 C3X H52 H52 H 0 1 N N N 84.145 20.884 12.555 2.774 -0.092 1.369 H52 C3X 20 C3X HO2 HO2 H 0 1 N Y N 81.422 25.838 11.273 -2.697 0.044 0.098 HO2 C3X 21 C3X HO3 HO3 H 0 1 N Y N 83.905 25.496 13.524 -0.833 -0.114 4.354 HO3 C3X 22 C3X HO4 HO4 H 0 1 N Y N 85.383 22.535 13.860 2.501 -0.097 3.729 HO4 C3X 23 C3X "H1'1" "H1'1" H 0 0 N N N 80.570 22.821 8.320 0.248 1.500 -2.178 "H1'1" C3X 24 C3X "H1'2" "H1'2" H 0 0 N N N 81.331 21.320 8.595 1.161 -0.026 -2.141 "H1'2" C3X 25 C3X "H2'" "H2'" H 0 1 N N N 79.245 20.146 8.989 -1.452 0.056 -3.754 "H2'" C3X 26 C3X "H3'1" "H3'1" H 0 0 N N N 76.940 21.692 9.833 -0.083 0.762 -5.781 "H3'1" C3X 27 C3X "H3'2" "H3'2" H 0 0 N N N 77.312 22.488 9.852 1.387 1.021 -4.696 "H3'2" C3X 28 # # 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 C3X C1 C2 SING N N 1 C3X C1 O1 SING N N 2 C3X C1 O5 SING N N 3 C3X C1 H1 SING N N 4 C3X C2 C3 SING N N 5 C3X C2 O2 SING N N 6 C3X C2 H2 SING N N 7 C3X C3 C4 SING N N 8 C3X C3 O3 SING N N 9 C3X C3 H3 SING N N 10 C3X C4 C5 SING N N 11 C3X C4 O4 SING N N 12 C3X C4 H4 SING N N 13 C3X C5 O5 SING N N 14 C3X C5 H51 SING N N 15 C3X C5 H52 SING N N 16 C3X O1 "C1'" SING N N 17 C3X O2 HO2 SING N N 18 C3X O3 HO3 SING N N 19 C3X O4 HO4 SING N N 20 C3X "C1'" "C2'" SING N N 21 C3X "C1'" "H1'1" SING N N 22 C3X "C1'" "H1'2" SING N N 23 C3X "C2'" "C3'" SING N N 24 C3X "C2'" "O'" SING N N 25 C3X "C2'" "H2'" SING N N 26 C3X "C3'" "O'" SING N N 27 C3X "C3'" "H3'1" SING N N 28 C3X "C3'" "H3'2" SING N N 29 # # 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 C3X SMILES ACDLabs 10.04 "O(CC1OC1)C2OCC(O)C(O)C2O" C3X SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CO[C@@H](OC[C@H]2CO2)[C@H](O)[C@H]1O" C3X SMILES CACTVS 3.341 "O[CH]1CO[CH](OC[CH]2CO2)[CH](O)[CH]1O" C3X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O" C3X SMILES "OpenEye OEToolkits" 1.5.0 "C1C(O1)COC2C(C(C(CO2)O)O)O" C3X InChI InChI 1.03 "InChI=1S/C8H14O6/c9-5-3-14-8(7(11)6(5)10)13-2-4-1-12-4/h4-11H,1-3H2/t4-,5-,6+,7-,8-/m1/s1" C3X InChIKey InChI 1.03 JKWGJZWJCPSTJC-JAJWTYFOSA-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 C3X "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-oxiran-2-ylmethyl beta-D-xylopyranoside" C3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R)-2-[[(2R)-oxiran-2-yl]methoxy]oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id C3X _pdbx_chem_comp_related.related_comp_id XYP _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 C3X C1 XYP C1 "Carbohydrate core" 2 C3X C2 XYP C2 "Carbohydrate core" 3 C3X C3 XYP C3 "Carbohydrate core" 4 C3X C4 XYP C4 "Carbohydrate core" 5 C3X C5 XYP C5 "Carbohydrate core" 6 C3X O1 XYP O1 "Carbohydrate core" 7 C3X O2 XYP O2 "Carbohydrate core" 8 C3X O3 XYP O3 "Carbohydrate core" 9 C3X O4 XYP O4 "Carbohydrate core" 10 C3X O5 XYP O5 "Carbohydrate core" 11 C3X H1 XYP H1 "Carbohydrate core" 12 C3X H2 XYP H2 "Carbohydrate core" 13 C3X H3 XYP H3 "Carbohydrate core" 14 C3X H4 XYP H4 "Carbohydrate core" 15 C3X H51 XYP H51 "Carbohydrate core" 16 C3X H52 XYP H52 "Carbohydrate core" 17 C3X HO2 XYP HO2 "Carbohydrate core" 18 C3X HO3 XYP HO3 "Carbohydrate core" 19 C3X HO4 XYP HO4 "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 C3X "CARBOHYDRATE ISOMER" D PDB ? C3X "CARBOHYDRATE RING" pyranose PDB ? C3X "CARBOHYDRATE ANOMER" beta PDB ? C3X "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 C3X "Create component" 1999-07-08 RCSB C3X "Modify descriptor" 2011-06-04 RCSB C3X "Other modification" 2020-07-03 RCSB C3X "Modify parent residue" 2020-07-17 RCSB C3X "Modify name" 2020-07-17 RCSB C3X "Modify synonyms" 2020-07-17 RCSB C3X "Modify internal type" 2020-07-17 RCSB C3X "Modify linking type" 2020-07-17 RCSB C3X "Modify leaving atom flag" 2020-07-17 RCSB ##