data_PTQ # _chem_comp.id PTQ _chem_comp.name "2-phenylethyl 1-thio-beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H20 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-Phenylethyl beta-D-thiogalactoside, PETG" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 300.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PTQ _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 3OGV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PTQ C1 C1 C 0 1 N N S -9.557 -5.188 -4.595 -1.314 0.642 0.256 C1 PTQ 1 PTQ O1 O1 O 0 1 N N N -8.922 -6.122 -3.685 -1.396 -0.725 -0.155 O1 PTQ 2 PTQ S1 S1 S 0 1 N N N -10.983 -6.102 -5.319 0.011 1.472 -0.664 S1 PTQ 3 PTQ C2 C2 C 0 1 N N R -10.051 -3.942 -3.942 -2.647 1.339 -0.027 C2 PTQ 4 PTQ O2 O2 O 0 1 N N N -10.571 -3.022 -4.860 -2.587 2.690 0.435 O2 PTQ 5 PTQ C3 C3 C 0 1 N N S -9.011 -3.278 -3.038 -3.769 0.596 0.704 C3 PTQ 6 PTQ O3 O3 O 0 1 N N N -9.607 -2.278 -2.266 -5.026 1.196 0.386 O3 PTQ 7 PTQ C4 C4 C 0 1 N N R -8.297 -4.315 -2.193 -3.773 -0.869 0.257 C4 PTQ 8 PTQ O4 O4 O 0 1 N N N -9.289 -4.777 -1.221 -4.059 -0.941 -1.141 O4 PTQ 9 PTQ C5 C5 C 0 1 N N R -7.766 -5.476 -2.957 -2.396 -1.481 0.530 C5 PTQ 10 PTQ O5 O5 O 0 1 N N N -6.062 -6.156 -1.475 -1.130 -3.534 0.388 O5 PTQ 11 PTQ C6 C6 C 0 1 N N N -7.201 -6.674 -2.268 -2.373 -2.927 0.031 C6 PTQ 12 PTQ C7 C7 C 0 1 N N N -10.140 -7.467 -6.157 1.504 0.616 -0.090 C7 PTQ 13 PTQ C8 C8 C 0 1 N N N -11.077 -8.557 -6.607 2.731 1.210 -0.785 C8 PTQ 14 PTQ C9 C9 C 0 1 Y N N -10.356 -9.677 -7.244 3.971 0.499 -0.309 C9 PTQ 15 PTQ C10 C10 C 0 1 Y N N -9.899 -10.736 -6.468 4.424 -0.624 -0.976 C10 PTQ 16 PTQ C11 C11 C 0 1 Y N N -9.159 -11.755 -7.105 5.562 -1.276 -0.539 C11 PTQ 17 PTQ C12 C12 C 0 1 Y N N -8.894 -11.673 -8.490 6.247 -0.806 0.565 C12 PTQ 18 PTQ C13 C13 C 0 1 Y N N -9.339 -10.585 -9.200 5.795 0.317 1.232 C13 PTQ 19 PTQ C14 C14 C 0 1 Y N N -10.002 -9.593 -8.598 4.660 0.972 0.793 C14 PTQ 20 PTQ H1 H1 H 0 1 N N N -8.819 -4.852 -5.338 -1.099 0.688 1.324 H1 PTQ 21 PTQ H2 H2 H 0 1 N N N -10.876 -4.272 -3.294 -2.842 1.330 -1.100 H2 PTQ 22 PTQ HO2 HO2 H 0 1 N N N -10.871 -2.248 -4.398 -1.894 3.218 0.017 HO2 PTQ 23 PTQ H3 H3 H 0 1 N N N -8.246 -2.794 -3.663 -3.601 0.650 1.780 H3 PTQ 24 PTQ HO3 HO3 H 0 1 N N N -8.952 -1.874 -1.710 -5.092 2.128 0.636 HO3 PTQ 25 PTQ H4 H4 H 0 1 N N N -7.409 -3.853 -1.737 -4.533 -1.418 0.813 H4 PTQ 26 PTQ HO4 HO4 H 0 1 N N N -8.898 -5.434 -0.657 -4.915 -0.566 -1.387 HO4 PTQ 27 PTQ H5 H5 H 0 1 N N N -6.947 -4.981 -3.500 -2.196 -1.463 1.602 H5 PTQ 28 PTQ HO5 HO5 H 0 1 N N N -5.651 -6.872 -1.005 -1.045 -4.455 0.103 HO5 PTQ 29 PTQ H6 H6 H 0 1 N N N -7.952 -7.146 -1.618 -3.193 -3.482 0.488 H6 PTQ 30 PTQ H6A H6A H 0 1 N N N -6.865 -7.426 -2.997 -2.485 -2.940 -1.053 H6A PTQ 31 PTQ H7 H7 H 0 1 N N N -9.630 -7.064 -7.044 1.602 0.739 0.988 H7 PTQ 32 PTQ H7A H7A H 0 1 N N N -9.414 -7.905 -5.457 1.429 -0.445 -0.329 H7A PTQ 33 PTQ H8 H8 H 0 1 N N N -11.618 -8.941 -5.729 2.633 1.087 -1.863 H8 PTQ 34 PTQ H8A H8A H 0 1 N N N -11.784 -8.134 -7.336 2.806 2.271 -0.546 H8A PTQ 35 PTQ H10 H10 H 0 1 N N N -10.104 -10.778 -5.409 3.888 -0.991 -1.839 H10 PTQ 36 PTQ H11 H11 H 0 1 N N N -8.796 -12.597 -6.534 5.915 -2.154 -1.061 H11 PTQ 37 PTQ H12 H12 H 0 1 N N N -8.346 -12.460 -8.987 7.135 -1.316 0.907 H12 PTQ 38 PTQ H13 H13 H 0 1 N N N -9.150 -10.530 -10.262 6.330 0.685 2.095 H13 PTQ 39 PTQ H14 H14 H 0 1 N N N -10.269 -8.713 -9.164 4.308 1.852 1.312 H14 PTQ 40 # # 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 PTQ C1 O1 SING N N 1 PTQ C1 S1 SING N N 2 PTQ C1 C2 SING N N 3 PTQ O1 C5 SING N N 4 PTQ S1 C7 SING N N 5 PTQ C2 O2 SING N N 6 PTQ C2 C3 SING N N 7 PTQ C3 O3 SING N N 8 PTQ C3 C4 SING N N 9 PTQ C4 O4 SING N N 10 PTQ C4 C5 SING N N 11 PTQ C5 C6 SING N N 12 PTQ O5 C6 SING N N 13 PTQ C7 C8 SING N N 14 PTQ C8 C9 SING N N 15 PTQ C9 C10 DOUB Y N 16 PTQ C9 C14 SING Y N 17 PTQ C10 C11 SING Y N 18 PTQ C11 C12 DOUB Y N 19 PTQ C12 C13 SING Y N 20 PTQ C13 C14 DOUB Y N 21 PTQ C1 H1 SING N N 22 PTQ C2 H2 SING N N 23 PTQ O2 HO2 SING N N 24 PTQ C3 H3 SING N N 25 PTQ O3 HO3 SING N N 26 PTQ C4 H4 SING N N 27 PTQ O4 HO4 SING N N 28 PTQ C5 H5 SING N N 29 PTQ O5 HO5 SING N N 30 PTQ C6 H6 SING N N 31 PTQ C6 H6A SING N N 32 PTQ C7 H7 SING N N 33 PTQ C7 H7A SING N N 34 PTQ C8 H8 SING N N 35 PTQ C8 H8A SING N N 36 PTQ C10 H10 SING N N 37 PTQ C11 H11 SING N N 38 PTQ C12 H12 SING N N 39 PTQ C13 H13 SING N N 40 PTQ C14 H14 SING N N 41 # # 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 PTQ SMILES ACDLabs 12.01 "S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO" PTQ SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O" PTQ SMILES CACTVS 3.370 "OC[CH]1O[CH](SCCc2ccccc2)[CH](O)[CH](O)[CH]1O" PTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O" PTQ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCSC2C(C(C(C(O2)CO)O)O)O" PTQ InChI InChI 1.03 "InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1" PTQ InChIKey InChI 1.03 ZNAMMSOYKPMPGC-HTOAHKCRSA-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 PTQ "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenylethyl 1-thio-beta-D-galactopyranoside" PTQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenethylsulfanyl-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PTQ "Create component" 2010-08-26 PDBJ PTQ "Modify aromatic_flag" 2011-06-04 RCSB PTQ "Modify descriptor" 2011-06-04 RCSB PTQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PTQ _pdbx_chem_comp_synonyms.name "2-Phenylethyl beta-D-thiogalactoside, PETG" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##