data_ERI # _chem_comp.id ERI _chem_comp.name 3-C-methyl-4-O-acetyl-alpha-L-Olivopyranose _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H16 O5" _chem_comp.mon_nstd_parent_comp_id RAE _chem_comp.pdbx_synonyms ;4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPYRANOSE; 3-C-methyl-4-O-acetyl-alpha-L-Olivose; 3-C-methyl-4-O-acetyl-L-Olivose; 3-C-methyl-4-O-acetyl-Olivose ; _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 204.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERI _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 1D83 _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 ERI "4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPYRANOSE" PDB ? 2 ERI 3-C-methyl-4-O-acetyl-alpha-L-Olivose PDB ? 3 ERI 3-C-methyl-4-O-acetyl-L-Olivose PDB ? 4 ERI 3-C-methyl-4-O-acetyl-Olivose 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 ERI O1 O1 O 0 1 N Y N 7.122 8.409 -2.887 2.751 1.748 1.122 O1 ERI 1 ERI C1 C1 C 0 1 N N R 5.731 8.216 -3.179 2.039 0.803 0.320 C1 ERI 2 ERI C2 C2 C 0 1 N N N 5.058 9.538 -3.561 1.423 -0.271 1.221 C2 ERI 3 ERI C3 C3 C 0 1 N N S 5.091 9.916 -5.047 0.613 -1.244 0.360 C3 ERI 4 ERI O3 O3 O 0 1 N N N 4.150 10.961 -5.267 1.482 -1.910 -0.558 O3 ERI 5 ERI CC3 CC3 C 0 1 N N N 6.503 10.378 -5.489 -0.069 -2.277 1.260 CC3 ERI 6 ERI C4 C4 C 0 1 N N S 4.525 8.738 -5.873 -0.449 -0.460 -0.417 C4 ERI 7 ERI O4 O4 O 0 1 N N N 4.156 9.106 -7.245 -1.372 0.162 0.516 O4 ERI 8 ERI CME CME C 0 1 N N N 2.455 10.430 -8.607 -3.648 0.982 1.008 CME ERI 9 ERI CO4 CO4 C 0 1 N N N 2.821 9.266 -7.604 -2.634 0.342 0.095 CO4 ERI 10 ERI OC4 OC4 O 0 1 N N N 1.917 8.564 -7.197 -2.957 -0.009 -1.015 OC4 ERI 11 ERI C5 C5 C 0 1 N N S 5.482 7.537 -5.587 0.239 0.622 -1.255 C5 ERI 12 ERI O5 O5 O 0 1 N N N 5.471 7.208 -4.181 1.000 1.474 -0.397 O5 ERI 13 ERI C6 C6 C 0 1 N N N 4.979 6.386 -6.445 1.168 -0.038 -2.275 C6 ERI 14 ERI HO1 HO1 H 0 1 N Y N 7.516 7.576 -2.654 3.167 2.459 0.616 HO1 ERI 15 ERI H1 H1 H 0 1 N N N 5.245 7.883 -2.250 2.725 0.336 -0.387 H1 ERI 16 ERI H21 H21 H 0 1 N N N 4.003 9.477 -3.255 2.217 -0.813 1.735 H21 ERI 17 ERI H22 H22 H 0 1 N N N 5.557 10.342 -3.000 0.768 0.200 1.954 H22 ERI 18 ERI HO3 HO3 H 0 1 N Y N 4.158 11.207 -6.185 2.185 -2.422 -0.133 HO3 ERI 19 ERI H31 H31 H 0 1 N N N 6.486 10.640 -6.557 -0.734 -1.769 1.958 H31 ERI 20 ERI H32 H32 H 0 1 N N N 6.801 11.258 -4.901 -0.645 -2.970 0.647 H32 ERI 21 ERI H33 H33 H 0 1 N N N 7.224 9.564 -5.322 0.688 -2.829 1.817 H33 ERI 22 ERI H4 H4 H 0 1 N N N 3.583 8.470 -5.373 -0.995 -1.137 -1.073 H4 ERI 23 ERI H41 H41 H 0 1 N N N 1.371 10.426 -8.794 -3.177 1.228 1.959 H41 ERI 24 ERI H42 H42 H 0 1 N N N 2.748 11.396 -8.170 -4.031 1.891 0.545 H42 ERI 25 ERI H43 H43 H 0 1 N N N 2.992 10.279 -9.555 -4.471 0.287 1.180 H43 ERI 26 ERI H5 H5 H 0 1 N N N 6.498 7.811 -5.907 -0.515 1.211 -1.777 H5 ERI 27 ERI H61 H61 H 0 1 N N N 5.617 5.504 -6.287 0.623 -0.809 -2.819 H61 ERI 28 ERI H62 H62 H 0 1 N N N 3.943 6.145 -6.164 1.530 0.715 -2.977 H62 ERI 29 ERI H63 H63 H 0 1 N N N 5.013 6.677 -7.505 2.015 -0.488 -1.757 H63 ERI 30 # # 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 ERI O1 C1 SING N N 1 ERI O1 HO1 SING N N 2 ERI C1 C2 SING N N 3 ERI C1 O5 SING N N 4 ERI C1 H1 SING N N 5 ERI C2 C3 SING N N 6 ERI C2 H21 SING N N 7 ERI C2 H22 SING N N 8 ERI C3 O3 SING N N 9 ERI C3 CC3 SING N N 10 ERI C3 C4 SING N N 11 ERI O3 HO3 SING N N 12 ERI CC3 H31 SING N N 13 ERI CC3 H32 SING N N 14 ERI CC3 H33 SING N N 15 ERI C4 O4 SING N N 16 ERI C4 C5 SING N N 17 ERI C4 H4 SING N N 18 ERI O4 CO4 SING N N 19 ERI CME CO4 SING N N 20 ERI CME H41 SING N N 21 ERI CME H42 SING N N 22 ERI CME H43 SING N N 23 ERI CO4 OC4 DOUB N N 24 ERI C5 O5 SING N N 25 ERI C5 C6 SING N N 26 ERI C5 H5 SING N N 27 ERI C6 H61 SING N N 28 ERI C6 H62 SING N N 29 ERI C6 H63 SING N N 30 # # 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 ERI SMILES ACDLabs 12.01 "O=C(OC1C(OC(O)CC1(O)C)C)C" ERI InChI InChI 1.03 "InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7+,8-,9-/m0/s1" ERI InChIKey InChI 1.03 YJOQPCPEUGDGFS-VHKYIWFCSA-N ERI SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](O)C[C@](C)(O)[C@H]1OC(C)=O" ERI SMILES CACTVS 3.385 "C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O" ERI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@@H]([C@@](C[C@@H](O1)O)(C)O)OC(=O)C" ERI SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(CC(O1)O)(C)O)OC(=O)C" # # 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 ERI "SYSTEMATIC NAME" ACDLabs 12.01 "4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranose" ERI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3S,4S,6R)-2,4-dimethyl-4,6-bis(oxidanyl)oxan-3-yl] ethanoate" # _pdbx_chem_comp_related.comp_id ERI _pdbx_chem_comp_related.related_comp_id RAE _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 ERI C1 RAE C1 "Carbohydrate core" 2 ERI C2 RAE C2 "Carbohydrate core" 3 ERI C3 RAE C3 "Carbohydrate core" 4 ERI C4 RAE C4 "Carbohydrate core" 5 ERI C5 RAE C5 "Carbohydrate core" 6 ERI C6 RAE C6 "Carbohydrate core" 7 ERI O1 RAE O1 "Carbohydrate core" 8 ERI O3 RAE O3 "Carbohydrate core" 9 ERI O4 RAE O4 "Carbohydrate core" 10 ERI O5 RAE O5 "Carbohydrate core" 11 ERI H1 RAE H1 "Carbohydrate core" 12 ERI H21 RAE H21 "Carbohydrate core" 13 ERI H22 RAE H22 "Carbohydrate core" 14 ERI H4 RAE H4 "Carbohydrate core" 15 ERI H5 RAE H5 "Carbohydrate core" 16 ERI H61 RAE H61 "Carbohydrate core" 17 ERI H62 RAE H62 "Carbohydrate core" 18 ERI H63 RAE H63 "Carbohydrate core" 19 ERI HO1 RAE HO1 "Carbohydrate core" 20 ERI HO3 RAE HO3 "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 ERI "CARBOHYDRATE ISOMER" L PDB ? ERI "CARBOHYDRATE RING" pyranose PDB ? ERI "CARBOHYDRATE ANOMER" alpha PDB ? ERI "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 ERI "Create component" 1999-07-08 RCSB ERI "Modify descriptor" 2011-06-04 RCSB ERI "Modify component atom id" 2013-07-26 RCSB ERI "Other modification" 2020-07-03 RCSB ERI "Modify parent residue" 2020-07-17 RCSB ERI "Modify name" 2020-07-17 RCSB ERI "Modify synonyms" 2020-07-17 RCSB ERI "Modify linking type" 2020-07-17 RCSB ERI "Modify leaving atom flag" 2020-07-17 RCSB ##