data_B7G # _chem_comp.id B7G _chem_comp.name "heptyl beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H26 O6" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms "HEPTYL-BETA-D-GLUCOPYRANOSIDE; heptyl beta-D-glucoside; heptyl D-glucoside; heptyl glucoside" _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 278.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7G _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 1QPF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE PDB ? 2 B7G "heptyl beta-D-glucoside" PDB ? 3 B7G "heptyl D-glucoside" PDB ? 4 B7G "heptyl glucoside" 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 B7G C5 C5 C 0 1 N N R -6.480 42.335 109.483 -1.273 0.186 -2.566 C5 B7G 1 B7G O5 O5 O 0 1 N N N -6.238 42.141 108.077 -0.643 -0.403 -1.431 O5 B7G 2 B7G C1 C1 C 0 1 N N R -7.216 42.697 107.192 0.643 0.194 -1.291 C1 B7G 3 B7G C2 C2 C 0 1 N N R -8.619 42.127 107.483 1.536 -0.221 -2.462 C2 B7G 4 B7G C3 C3 C 0 1 N N S -8.953 42.531 108.919 0.909 0.276 -3.769 C3 B7G 5 B7G C4 C4 C 0 1 N N S -7.940 41.902 109.861 -0.536 -0.227 -3.841 C4 B7G 6 B7G C6 C6 C 0 1 N N N -5.416 41.482 110.214 -2.726 -0.284 -2.644 C6 B7G 7 B7G O1 O1 O 0 1 N N N -6.798 42.506 105.814 1.236 -0.237 -0.064 O1 B7G 8 B7G C7 C7 C 0 1 N N N -5.498 43.052 105.553 0.363 0.180 0.986 C7 B7G 9 B7G C8 C8 C 0 1 N N N -4.969 42.734 104.140 0.943 -0.252 2.334 C8 B7G 10 B7G C9 C9 C 0 1 N N N -3.465 43.052 103.932 0.007 0.194 3.459 C9 B7G 11 B7G C10 C10 C 0 1 N N N -2.404 42.159 104.625 0.588 -0.238 4.807 C10 B7G 12 B7G C11 C11 C 0 1 N N N -2.147 40.791 103.956 -0.347 0.208 5.932 C11 B7G 13 B7G C12 C12 C 0 1 N N N -1.276 39.817 104.781 0.232 -0.225 7.280 C12 B7G 14 B7G O2 O2 O 0 1 N N N -9.541 42.623 106.540 2.833 0.357 -2.303 O2 B7G 15 B7G O3 O3 O 0 1 N N N -10.252 42.167 109.332 1.649 -0.228 -4.882 O3 B7G 16 B7G O4 O4 O 0 1 N N N -8.258 42.306 111.183 -1.187 0.344 -4.977 O4 B7G 17 B7G O6 O6 O 0 1 N N N -5.028 40.338 109.429 -3.419 0.107 -1.457 O6 B7G 18 B7G C13 C13 C 0 1 N N N -0.913 38.521 104.023 -0.702 0.221 8.405 C13 B7G 19 B7G H5 H51 H 0 1 N N N -6.396 43.407 109.776 -1.248 1.272 -2.470 H5 B7G 20 B7G H1 H11 H 0 1 N N N -7.291 43.795 107.366 0.539 1.279 -1.281 H1 B7G 21 B7G H2 H21 H 0 1 N N N -8.660 41.016 107.391 1.622 -1.307 -2.489 H2 B7G 22 B7G H3 H31 H 0 1 N N N -8.910 43.644 108.950 0.918 1.366 -3.788 H3 B7G 23 B7G H4 H41 H 0 1 N N N -7.985 40.790 109.779 -0.539 -1.314 -3.928 H4 B7G 24 B7G H61 H61 H 0 1 N N N -4.531 42.095 110.506 -3.208 0.166 -3.512 H61 B7G 25 B7G H62 H62 H 0 1 N N N -5.761 41.181 111.230 -2.752 -1.369 -2.738 H62 B7G 26 B7G H71 H71 H 0 1 N N N -5.486 44.151 105.740 -0.616 -0.278 0.848 H71 B7G 27 B7G H72 H72 H 0 1 N N N -4.769 42.723 106.330 0.262 1.265 0.965 H72 B7G 28 B7G H81 H81 H 0 1 N N N -5.182 41.672 103.874 1.922 0.205 2.472 H81 B7G 29 B7G H82 H82 H 0 1 N N N -5.586 43.250 103.368 1.043 -1.337 2.354 H82 B7G 30 B7G H91 H91 H 0 1 N N N -3.252 43.078 102.837 -0.971 -0.264 3.321 H91 B7G 31 B7G H92 H92 H 0 1 N N N -3.280 44.114 104.215 -0.092 1.279 3.438 H92 B7G 32 B7G H101 H101 H 0 0 N N N -1.445 42.718 104.731 1.567 0.219 4.945 H101 B7G 33 B7G H102 H102 H 0 0 N N N -2.668 42.015 105.698 0.688 -1.324 4.827 H102 B7G 34 B7G H111 H111 H 0 0 N N N -3.113 40.307 103.683 -1.326 -0.250 5.794 H111 B7G 35 B7G H112 H112 H 0 0 N N N -1.709 40.934 102.940 -0.448 1.293 5.911 H112 B7G 36 B7G H121 H121 H 0 0 N N N -0.356 40.327 105.152 1.212 0.233 7.418 H121 B7G 37 B7G H122 H122 H 0 0 N N N -1.763 39.580 105.755 0.333 -1.310 7.300 H122 B7G 38 B7G HO2 HO2 H 0 1 N Y N -10.405 42.271 106.719 3.190 0.018 -1.470 HO2 B7G 39 B7G HO3 HO3 H 0 1 N Y N -10.459 42.418 110.224 2.550 0.113 -4.797 HO3 B7G 40 B7G HO4 HO4 H 0 1 N Y N -9.142 42.043 111.411 -0.692 0.058 -5.757 HO4 B7G 41 B7G HO6 HO6 H 0 1 N Y N -4.374 39.814 109.877 -4.328 -0.207 -1.547 HO6 B7G 42 B7G H131 H131 H 0 0 N N N -0.284 37.818 104.618 -0.289 -0.086 9.365 H131 B7G 43 B7G H132 H132 H 0 0 N N N -1.832 38.010 103.651 -0.803 1.307 8.384 H132 B7G 44 B7G H133 H133 H 0 0 N N N -0.425 38.757 103.048 -1.681 -0.236 8.267 H133 B7G 45 # # 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 B7G C5 O5 SING N N 1 B7G C5 C4 SING N N 2 B7G C5 C6 SING N N 3 B7G C5 H5 SING N N 4 B7G O5 C1 SING N N 5 B7G C1 C2 SING N N 6 B7G C1 O1 SING N N 7 B7G C1 H1 SING N N 8 B7G C2 C3 SING N N 9 B7G C2 O2 SING N N 10 B7G C2 H2 SING N N 11 B7G C3 C4 SING N N 12 B7G C3 O3 SING N N 13 B7G C3 H3 SING N N 14 B7G C4 O4 SING N N 15 B7G C4 H4 SING N N 16 B7G C6 O6 SING N N 17 B7G C6 H61 SING N N 18 B7G C6 H62 SING N N 19 B7G O1 C7 SING N N 20 B7G C7 C8 SING N N 21 B7G C7 H71 SING N N 22 B7G C7 H72 SING N N 23 B7G C8 C9 SING N N 24 B7G C8 H81 SING N N 25 B7G C8 H82 SING N N 26 B7G C9 C10 SING N N 27 B7G C9 H91 SING N N 28 B7G C9 H92 SING N N 29 B7G C10 C11 SING N N 30 B7G C10 H101 SING N N 31 B7G C10 H102 SING N N 32 B7G C11 C12 SING N N 33 B7G C11 H111 SING N N 34 B7G C11 H112 SING N N 35 B7G C12 C13 SING N N 36 B7G C12 H121 SING N N 37 B7G C12 H122 SING N N 38 B7G O2 HO2 SING N N 39 B7G O3 HO3 SING N N 40 B7G O4 HO4 SING N N 41 B7G O6 HO6 SING N N 42 B7G C13 H131 SING N N 43 B7G C13 H132 SING N N 44 B7G C13 H133 SING N N 45 # # 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 B7G SMILES ACDLabs 10.04 "O(CCCCCCC)C1OC(C(O)C(O)C1O)CO" B7G SMILES_CANONICAL CACTVS 3.341 "CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" B7G SMILES CACTVS 3.341 "CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" B7G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" B7G SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCOC1C(C(C(C(O1)CO)O)O)O" B7G InChI InChI 1.03 "InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1" B7G InChIKey InChI 1.03 NIDYWHLDTIVRJT-UJPOAAIJSA-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 B7G "SYSTEMATIC NAME" ACDLabs 10.04 "heptyl beta-D-glucopyranoside" B7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol" B7G "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 heptyl-b-D-Glucopyranoside # _pdbx_chem_comp_related.comp_id B7G _pdbx_chem_comp_related.related_comp_id BGC _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 B7G C1 BGC C1 "Carbohydrate core" 2 B7G C2 BGC C2 "Carbohydrate core" 3 B7G C3 BGC C3 "Carbohydrate core" 4 B7G C4 BGC C4 "Carbohydrate core" 5 B7G C5 BGC C5 "Carbohydrate core" 6 B7G C6 BGC C6 "Carbohydrate core" 7 B7G O1 BGC O1 "Carbohydrate core" 8 B7G O2 BGC O2 "Carbohydrate core" 9 B7G O3 BGC O3 "Carbohydrate core" 10 B7G O4 BGC O4 "Carbohydrate core" 11 B7G O5 BGC O5 "Carbohydrate core" 12 B7G O6 BGC O6 "Carbohydrate core" 13 B7G H1 BGC H1 "Carbohydrate core" 14 B7G H2 BGC H2 "Carbohydrate core" 15 B7G H3 BGC H3 "Carbohydrate core" 16 B7G H4 BGC H4 "Carbohydrate core" 17 B7G H5 BGC H5 "Carbohydrate core" 18 B7G H61 BGC H61 "Carbohydrate core" 19 B7G H62 BGC H62 "Carbohydrate core" 20 B7G HO2 BGC HO2 "Carbohydrate core" 21 B7G HO3 BGC HO3 "Carbohydrate core" 22 B7G HO4 BGC HO4 "Carbohydrate core" 23 B7G HO6 BGC HO6 "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 B7G "CARBOHYDRATE ISOMER" D PDB ? B7G "CARBOHYDRATE RING" pyranose PDB ? B7G "CARBOHYDRATE ANOMER" beta PDB ? B7G "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 B7G "Create component" 1999-07-08 PDBJ B7G "Modify descriptor" 2011-06-04 RCSB B7G "Other modification" 2020-07-03 RCSB B7G "Modify parent residue" 2020-07-17 RCSB B7G "Modify name" 2020-07-17 RCSB B7G "Modify synonyms" 2020-07-17 RCSB B7G "Modify internal type" 2020-07-17 RCSB B7G "Modify linking type" 2020-07-17 RCSB B7G "Modify atom id" 2020-07-17 RCSB B7G "Modify component atom id" 2020-07-17 RCSB B7G "Modify leaving atom flag" 2020-07-17 RCSB ##