data_AFO # _chem_comp.id AFO _chem_comp.name "octyl alpha-D-arabinofuranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H26 O5" _chem_comp.mon_nstd_parent_comp_id BXY _chem_comp.pdbx_synonyms "octyl alpha-D-arabinoside; octyl D-arabinoside; octyl arabinoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-06 _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 262.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFO _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 3PTY _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 AFO "octyl alpha-D-arabinoside" PDB ? 2 AFO "octyl D-arabinoside" PDB ? 3 AFO "octyl arabinoside" 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 AFO C1 C1 C 0 1 N N S 92.542 10.115 1.816 2.251 -0.802 -0.654 C1 AFO 1 AFO O1 O1 O 0 1 N N N 93.226 10.402 3.038 1.036 -0.876 0.096 O1 AFO 2 AFO C2 C2 C 0 1 N N S 92.883 8.675 1.449 3.392 -1.481 0.128 C2 AFO 3 AFO O2 O2 O 0 1 N N N 91.722 7.926 1.065 3.996 -2.509 -0.660 O2 AFO 4 AFO C3 C3 C 0 1 N N S 93.887 8.759 0.317 4.402 -0.338 0.394 C3 AFO 5 AFO O3 O3 O 0 1 N N N 95.092 8.131 0.741 4.933 -0.425 1.718 O3 AFO 6 AFO C4 C4 C 0 1 N N R 94.141 10.246 0.114 3.515 0.923 0.236 C4 AFO 7 AFO O4 O4 O 0 1 N N N 93.069 10.938 0.770 2.623 0.573 -0.845 O4 AFO 8 AFO C5 C5 C 0 1 N N N 94.247 10.645 -1.356 4.367 2.137 -0.140 C5 AFO 9 AFO O5 O5 O 0 1 N N N 94.940 11.898 -1.462 3.545 3.306 -0.166 O5 AFO 10 AFO "C1'" "C1'" C 0 1 N N N 93.086 11.750 3.478 -0.124 -0.477 -0.636 "C1'" AFO 11 AFO "C2'" "C2'" C 0 1 N N N 94.088 11.966 4.606 -1.358 -0.597 0.260 "C2'" AFO 12 AFO "C3'" "C3'" C 0 1 N N N 93.710 13.140 5.506 -2.601 -0.170 -0.524 "C3'" AFO 13 AFO "C4'" "C4'" C 0 1 N N N 94.872 13.448 6.443 -3.835 -0.289 0.372 "C4'" AFO 14 AFO "C5'" "C5'" C 0 1 N N N 95.779 12.234 6.621 -5.078 0.138 -0.412 "C5'" AFO 15 AFO "C6'" "C6'" C 0 1 N N N 95.182 11.178 7.548 -6.312 0.018 0.484 "C6'" AFO 16 AFO "C7'" "C7'" C 0 1 N N N 96.011 9.897 7.515 -7.555 0.445 -0.300 "C7'" AFO 17 AFO "C8'" "C8'" C 0 1 N N N 95.486 8.876 8.500 -8.789 0.326 0.596 "C8'" AFO 18 AFO H1 H1 H 0 1 N N N 91.462 10.285 1.934 2.121 -1.290 -1.619 H1 AFO 19 AFO H2 H2 H 0 1 N N N 93.298 8.140 2.316 3.020 -1.891 1.067 H2 AFO 20 AFO HO2 HO2 H 0 1 N Y N 91.976 7.038 0.845 3.391 -3.222 -0.906 HO2 AFO 21 AFO H3 H3 H 0 1 N N N 93.532 8.274 -0.604 5.203 -0.347 -0.345 H3 AFO 22 AFO HO3 HO3 H 0 1 N Y N 95.735 8.174 0.043 5.420 -1.242 1.894 HO3 AFO 23 AFO H4 H4 H 0 1 N N N 95.117 10.516 0.544 2.954 1.115 1.150 H4 AFO 24 AFO H51 H5 H 0 1 N N N 94.802 9.871 -1.907 5.160 2.266 0.597 H51 AFO 25 AFO H52 H5A H 0 1 N N N 93.238 10.746 -1.782 4.808 1.980 -1.125 H52 AFO 26 AFO HO5 HO5 H 0 1 N Y N 95.007 12.147 -2.376 4.021 4.115 -0.398 HO5 AFO 27 AFO "H1'" "H1'" H 0 1 N N N 93.292 12.443 2.649 -0.010 0.557 -0.962 "H1'" AFO 28 AFO "H1'A" "H1'A" H 0 0 N N N 92.063 11.927 3.840 -0.243 -1.122 -1.507 "H1'A" AFO 29 AFO "H2'" "H2'" H 0 1 N N N 94.124 11.054 5.220 -1.472 -1.631 0.586 "H2'" AFO 30 AFO "H2'A" "H2'A" H 0 0 N N N 95.074 12.170 4.162 -1.239 0.047 1.131 "H2'A" AFO 31 AFO "H3'" "H3'" H 0 1 N N N 93.492 14.023 4.887 -2.487 0.864 -0.850 "H3'" AFO 32 AFO "H3'A" "H3'A" H 0 0 N N N 92.820 12.879 6.097 -2.720 -0.814 -1.395 "H3'A" AFO 33 AFO "H4'" "H4'" H 0 1 N N N 95.462 14.273 6.018 -3.949 -1.323 0.698 "H4'" AFO 34 AFO "H4'A" "H4'A" H 0 0 N N N 94.470 13.738 7.425 -3.716 0.355 1.243 "H4'A" AFO 35 AFO "H5'" "H5'" H 0 1 N N N 95.942 11.776 5.634 -4.964 1.172 -0.738 "H5'" AFO 36 AFO "H5'A" "H5'A" H 0 0 N N N 96.732 12.574 7.052 -5.197 -0.507 -1.283 "H5'A" AFO 37 AFO "H6'" "H6'" H 0 1 N N N 95.168 11.570 8.576 -6.426 -1.016 0.810 "H6'" AFO 38 AFO "H6'A" "H6'A" H 0 0 N N N 94.157 10.951 7.220 -6.193 0.663 1.355 "H6'A" AFO 39 AFO "H7'" "H7'" H 0 1 N N N 95.965 9.470 6.502 -7.441 1.480 -0.626 "H7'" AFO 40 AFO "H7'A" "H7'A" H 0 0 N N N 97.052 10.140 7.776 -7.674 -0.199 -1.171 "H7'A" AFO 41 AFO "H8'" "H8'" H 0 1 N N N 96.104 7.967 8.451 -8.903 -0.708 0.922 "H8'" AFO 42 AFO "H8'A" "H8'A" H 0 0 N N N 95.527 9.293 9.517 -8.670 0.970 1.467 "H8'A" AFO 43 AFO "H8'B" "H8'B" H 0 0 N N N 94.445 8.625 8.248 -9.674 0.630 0.038 "H8'B" AFO 44 # # 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 AFO C1 O1 SING N N 1 AFO C1 C2 SING N N 2 AFO C1 O4 SING N N 3 AFO O1 "C1'" SING N N 4 AFO C2 O2 SING N N 5 AFO C2 C3 SING N N 6 AFO C3 O3 SING N N 7 AFO C3 C4 SING N N 8 AFO C4 O4 SING N N 9 AFO C4 C5 SING N N 10 AFO C5 O5 SING N N 11 AFO "C1'" "C2'" SING N N 12 AFO "C2'" "C3'" SING N N 13 AFO "C3'" "C4'" SING N N 14 AFO "C4'" "C5'" SING N N 15 AFO "C5'" "C6'" SING N N 16 AFO "C6'" "C7'" SING N N 17 AFO "C7'" "C8'" SING N N 18 AFO C1 H1 SING N N 19 AFO C2 H2 SING N N 20 AFO O2 HO2 SING N N 21 AFO C3 H3 SING N N 22 AFO O3 HO3 SING N N 23 AFO C4 H4 SING N N 24 AFO C5 H51 SING N N 25 AFO C5 H52 SING N N 26 AFO O5 HO5 SING N N 27 AFO "C1'" "H1'" SING N N 28 AFO "C1'" "H1'A" SING N N 29 AFO "C2'" "H2'" SING N N 30 AFO "C2'" "H2'A" SING N N 31 AFO "C3'" "H3'" SING N N 32 AFO "C3'" "H3'A" SING N N 33 AFO "C4'" "H4'" SING N N 34 AFO "C4'" "H4'A" SING N N 35 AFO "C5'" "H5'" SING N N 36 AFO "C5'" "H5'A" SING N N 37 AFO "C6'" "H6'" SING N N 38 AFO "C6'" "H6'A" SING N N 39 AFO "C7'" "H7'" SING N N 40 AFO "C7'" "H7'A" SING N N 41 AFO "C8'" "H8'" SING N N 42 AFO "C8'" "H8'A" SING N N 43 AFO "C8'" "H8'B" SING N N 44 # # 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 AFO SMILES ACDLabs 12.01 "O(CCCCCCCC)C1OC(C(O)C1O)CO" AFO SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" AFO SMILES CACTVS 3.370 "CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH]1O" AFO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O" AFO SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOC1C(C(C(O1)CO)O)O" AFO InChI InChI 1.03 "InChI=1S/C13H26O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(9-14)18-13/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1" AFO InChIKey InChI 1.03 DULPXMOVQIYGDB-NDBYEHHHSA-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 AFO "SYSTEMATIC NAME" ACDLabs 12.01 "octyl alpha-D-arabinofuranoside" AFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octoxy-oxolane-3,4-diol" # _pdbx_chem_comp_related.comp_id AFO _pdbx_chem_comp_related.related_comp_id BXY _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 AFO C1 BXY C1 "Carbohydrate core" 2 AFO C2 BXY C2 "Carbohydrate core" 3 AFO C3 BXY C3 "Carbohydrate core" 4 AFO C4 BXY C4 "Carbohydrate core" 5 AFO C5 BXY C5 "Carbohydrate core" 6 AFO O1 BXY O1 "Carbohydrate core" 7 AFO O2 BXY O2 "Carbohydrate core" 8 AFO O3 BXY O3 "Carbohydrate core" 9 AFO O4 BXY O4 "Carbohydrate core" 10 AFO O5 BXY O5 "Carbohydrate core" 11 AFO H1 BXY H1 "Carbohydrate core" 12 AFO H2 BXY H2 "Carbohydrate core" 13 AFO H3 BXY H3 "Carbohydrate core" 14 AFO H4 BXY H4 "Carbohydrate core" 15 AFO H51 BXY H51 "Carbohydrate core" 16 AFO H52 BXY H52 "Carbohydrate core" 17 AFO HO2 BXY HO2 "Carbohydrate core" 18 AFO HO3 BXY HO3 "Carbohydrate core" 19 AFO HO5 BXY HO5 "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 AFO "CARBOHYDRATE ISOMER" D PDB ? AFO "CARBOHYDRATE RING" furanose PDB ? AFO "CARBOHYDRATE ANOMER" alpha PDB ? AFO "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 AFO "Create component" 2010-12-06 RCSB AFO "Modify descriptor" 2011-06-04 RCSB AFO "Other modification" 2020-07-03 RCSB AFO "Modify parent residue" 2020-07-17 RCSB AFO "Modify synonyms" 2020-07-17 RCSB AFO "Modify atom id" 2020-07-17 RCSB AFO "Modify component atom id" 2020-07-17 RCSB AFO "Modify leaving atom flag" 2020-07-17 RCSB ##