data_HSH # _chem_comp.id HSH _chem_comp.name "octyl beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H28 O6" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms "octyl beta-D-galactoside; octyl D-galactoside; octyl galactoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-14 _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 292.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HSH _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 2o9d _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 HSH "octyl beta-D-galactoside" PDB ? 2 HSH "octyl D-galactoside" PDB ? 3 HSH "octyl galactoside" 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 HSH C1A C1 C 0 1 N N N -0.977 4.741 16.359 9.316 0.013 0.400 C1A HSH 1 HSH C2A C2 C 0 1 N N N -0.578 3.623 15.368 8.020 0.561 -0.200 C2A HSH 2 HSH C3A C3 C 0 1 N N N -1.328 3.726 14.014 6.832 -0.245 0.329 C3A HSH 3 HSH C4A C4 C 0 1 N N N -0.965 2.577 13.034 5.536 0.303 -0.271 C4A HSH 4 HSH C5A C5 C 0 1 N N N -1.763 2.650 11.702 4.348 -0.504 0.259 C5A HSH 5 HSH C6A C6 C 0 1 N N N -1.425 1.482 10.735 3.052 0.044 -0.342 C6A HSH 6 HSH C7 C7 C 0 1 N N N -2.163 1.582 9.370 1.864 -0.762 0.188 C7 HSH 7 HSH C8 C8 C 0 1 N N N -1.758 0.454 8.391 0.568 -0.214 -0.412 C8 HSH 8 HSH O1 O1 O 0 1 N N N -2.332 0.693 7.086 -0.541 -0.967 0.083 O1 HSH 9 HSH C1 C9 C 0 1 N N R -1.842 -0.183 6.048 -1.808 -0.535 -0.419 C1 HSH 10 HSH O5 O2 O 0 1 N N N -0.444 0.017 5.730 -2.078 0.789 0.047 O5 HSH 11 HSH C5 C10 C 0 1 N N R -0.070 1.261 5.085 -3.315 1.331 -0.420 C5 HSH 12 HSH C6 C11 C 0 1 N N N -0.026 2.467 6.069 -3.484 2.754 0.117 C6 HSH 13 HSH O6 O3 O 0 1 N N N 0.644 3.585 5.498 -2.470 3.595 -0.437 O6 HSH 14 HSH C4 C12 C 0 1 N N R -0.894 1.480 3.778 -4.472 0.458 0.075 C4 HSH 15 HSH O4 O4 O 0 1 N N N -0.641 2.756 3.196 -4.505 0.474 1.503 O4 HSH 16 HSH C3 C13 C 0 1 N N S -2.415 1.258 3.987 -4.264 -0.978 -0.416 C3 HSH 17 HSH O3 O5 O 0 1 N N N -2.962 2.379 4.668 -5.300 -1.815 0.102 O3 HSH 18 HSH C2 C14 C 0 1 N N R -2.681 -0.066 4.752 -2.904 -1.482 0.076 C2 HSH 19 HSH O2 O6 O 0 1 N N N -2.263 -1.154 3.936 -2.667 -2.795 -0.437 O2 HSH 20 HSH H1A H1 H 0 1 N N N -1.072 4.319 17.370 9.277 0.095 1.486 H1A HSH 21 HSH H2A H2 H 0 1 N N N -0.204 5.523 16.360 9.433 -1.033 0.118 H2A HSH 22 HSH H3A H3 H 0 1 N N N -1.939 5.176 16.052 10.163 0.588 0.022 H3A HSH 23 HSH H4A H4 H 0 1 N N N 0.502 3.701 15.173 7.903 1.608 0.081 H4A HSH 24 HSH H5A H5 H 0 1 N N N -0.847 2.660 15.826 8.059 0.479 -1.287 H5A HSH 25 HSH H6 H6 H 0 1 N N N -2.409 3.683 14.213 6.949 -1.292 0.048 H6 HSH 26 HSH H7 H7 H 0 1 N N N -1.030 4.673 13.540 6.793 -0.163 1.415 H7 HSH 27 HSH H8 H8 H 0 1 N N N 0.108 2.646 12.800 5.419 1.349 0.010 H8 HSH 28 HSH H9 H9 H 0 1 N N N -1.220 1.626 13.525 5.575 0.221 -1.357 H9 HSH 29 HSH H10 H10 H 0 1 N N N -2.837 2.606 11.938 4.465 -1.550 -0.023 H10 HSH 30 HSH H11 H11 H 0 1 N N N -1.489 3.589 11.200 4.309 -0.422 1.345 H11 HSH 31 HSH H12 H12 H 0 1 N N N -0.342 1.497 10.543 2.935 1.091 -0.060 H12 HSH 32 HSH H13 H13 H 0 1 N N N -1.753 0.550 11.218 3.091 -0.038 -1.428 H13 HSH 33 HSH H14 H14 H 0 1 N N N -3.245 1.511 9.554 1.981 -1.809 -0.093 H14 HSH 34 HSH H15 H15 H 0 1 N N N -1.886 2.541 8.909 1.825 -0.680 1.274 H15 HSH 35 HSH H16 H16 H 0 1 N N N -0.662 0.426 8.304 0.451 0.832 -0.131 H16 HSH 36 HSH H17 H17 H 0 1 N N N -2.131 -0.506 8.776 0.607 -0.296 -1.498 H17 HSH 37 HSH H1 H18 H 0 1 N N N -1.946 -1.196 6.465 -1.788 -0.539 -1.509 H1 HSH 38 HSH H5 H19 H 0 1 N N N 0.976 1.182 4.755 -3.315 1.351 -1.510 H5 HSH 39 HSH H61 H20 H 0 1 N N N -1.057 2.760 6.315 -4.465 3.134 -0.165 H61 HSH 40 HSH H62 H21 H 0 1 N N N 0.525 2.158 6.970 -3.395 2.745 1.203 H62 HSH 41 HSH HO6 H22 H 0 1 N Y N 0.793 4.241 6.168 -2.516 4.514 -0.140 HO6 HSH 42 HSH H4 H23 H 0 1 N N N -0.549 0.712 3.070 -5.413 0.845 -0.316 H4 HSH 43 HSH HO4 H24 H 0 1 N Y N -0.585 3.412 3.881 -5.215 -0.059 1.886 HO4 HSH 44 HSH H3 H25 H 0 1 N N N -2.910 1.166 3.009 -4.290 -0.998 -1.506 H3 HSH 45 HSH HO3 H26 H 0 1 N Y N -3.084 2.164 5.585 -5.230 -2.740 -0.169 HO3 HSH 46 HSH H2 H27 H 0 1 N N N -3.753 -0.080 4.996 -2.897 -1.509 1.165 H2 HSH 47 HSH HO2 H28 H 0 1 N Y N -2.170 -0.859 3.038 -1.819 -3.175 -0.169 HO2 HSH 48 # # 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 HSH C1A C2A SING N N 1 HSH C2A C3A SING N N 2 HSH C3A C4A SING N N 3 HSH C4A C5A SING N N 4 HSH C5A C6A SING N N 5 HSH C6A C7 SING N N 6 HSH C7 C8 SING N N 7 HSH C8 O1 SING N N 8 HSH O1 C1 SING N N 9 HSH C1 O5 SING N N 10 HSH O5 C5 SING N N 11 HSH C5 C6 SING N N 12 HSH C6 O6 SING N N 13 HSH C5 C4 SING N N 14 HSH C4 O4 SING N N 15 HSH C4 C3 SING N N 16 HSH C3 O3 SING N N 17 HSH C3 C2 SING N N 18 HSH C1 C2 SING N N 19 HSH C2 O2 SING N N 20 HSH C1A H1A SING N N 21 HSH C1A H2A SING N N 22 HSH C1A H3A SING N N 23 HSH C2A H4A SING N N 24 HSH C2A H5A SING N N 25 HSH C3A H6 SING N N 26 HSH C3A H7 SING N N 27 HSH C4A H8 SING N N 28 HSH C4A H9 SING N N 29 HSH C5A H10 SING N N 30 HSH C5A H11 SING N N 31 HSH C6A H12 SING N N 32 HSH C6A H13 SING N N 33 HSH C7 H14 SING N N 34 HSH C7 H15 SING N N 35 HSH C8 H16 SING N N 36 HSH C8 H17 SING N N 37 HSH C1 H1 SING N N 38 HSH C5 H5 SING N N 39 HSH C6 H61 SING N N 40 HSH C6 H62 SING N N 41 HSH O6 HO6 SING N N 42 HSH C4 H4 SING N N 43 HSH O4 HO4 SING N N 44 HSH C3 H3 SING N N 45 HSH O3 HO3 SING N N 46 HSH C2 H2 SING N N 47 HSH O2 HO2 SING N N 48 # # 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 HSH SMILES ACDLabs 10.04 "O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO" HSH SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" HSH SMILES CACTVS 3.352 "CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" HSH SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O" HSH SMILES "OpenEye OEToolkits" 1.6.1 "CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O" HSH InChI InChI 1.03 "InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1" HSH InChIKey InChI 1.03 HEGSGKPQLMEBJL-MBJXGIAVSA-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 HSH "SYSTEMATIC NAME" ACDLabs 10.04 "octyl beta-D-galactopyranoside" HSH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id HSH _pdbx_chem_comp_related.related_comp_id GAL _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 HSH C5 GAL C5 "Carbohydrate core" 2 HSH C6 GAL C6 "Carbohydrate core" 3 HSH C4 GAL C4 "Carbohydrate core" 4 HSH C3 GAL C3 "Carbohydrate core" 5 HSH C2 GAL C2 "Carbohydrate core" 6 HSH C1 GAL C1 "Carbohydrate core" 7 HSH O1 GAL O1 "Carbohydrate core" 8 HSH O5 GAL O5 "Carbohydrate core" 9 HSH O6 GAL O6 "Carbohydrate core" 10 HSH O4 GAL O4 "Carbohydrate core" 11 HSH O3 GAL O3 "Carbohydrate core" 12 HSH O2 GAL O2 "Carbohydrate core" 13 HSH H1 GAL H1 "Carbohydrate core" 14 HSH H5 GAL H5 "Carbohydrate core" 15 HSH H61 GAL H61 "Carbohydrate core" 16 HSH H62 GAL H62 "Carbohydrate core" 17 HSH HO6 GAL HO6 "Carbohydrate core" 18 HSH H4 GAL H4 "Carbohydrate core" 19 HSH HO4 GAL HO4 "Carbohydrate core" 20 HSH H3 GAL H3 "Carbohydrate core" 21 HSH HO3 GAL HO3 "Carbohydrate core" 22 HSH H2 GAL H2 "Carbohydrate core" 23 HSH HO2 GAL HO2 "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 HSH "CARBOHYDRATE ISOMER" D PDB ? HSH "CARBOHYDRATE RING" pyranose PDB ? HSH "CARBOHYDRATE ANOMER" beta PDB ? HSH "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 HSH "Create component" 2009-01-14 RCSB HSH "Modify descriptor" 2011-06-04 RCSB HSH "Other modification" 2020-07-03 RCSB HSH "Modify parent residue" 2020-07-17 RCSB HSH "Modify synonyms" 2020-07-17 RCSB HSH "Modify linking type" 2020-07-17 RCSB HSH "Modify atom id" 2020-07-17 RCSB HSH "Modify component atom id" 2020-07-17 RCSB HSH "Modify leaving atom flag" 2020-07-17 RCSB ##