data_QRL # _chem_comp.id QRL _chem_comp.name "S-methyl hexanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2017-06-16 _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 146.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QRL _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 5G5M _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QRL CAA CAA C 0 1 N N N -13.997 -11.241 161.224 5.029 -0.227 -0.000 CAA QRL 1 QRL CAB CAB C 0 1 N N N -12.582 -11.818 161.166 3.706 0.542 -0.000 CAB QRL 2 QRL CAC CAC C 0 1 N N N -12.197 -12.110 159.705 2.540 -0.449 -0.000 CAC QRL 3 QRL CAD CAD C 0 1 N N N -10.709 -12.443 159.622 1.218 0.320 -0.000 CAD QRL 4 QRL CAE CAE C 0 1 N N N -10.486 -13.717 158.799 0.052 -0.671 -0.000 CAE QRL 5 QRL CAF CAF C 0 1 N N N -8.982 -14.030 158.725 -1.251 0.087 0.000 CAF QRL 6 QRL OAG OAG O 0 1 N N N -8.551 -15.183 158.834 -1.247 1.300 0.000 OAG QRL 7 QRL SAH SAH S 0 1 N N N -7.945 -12.599 158.487 -2.736 -0.765 0.000 SAH QRL 8 QRL CAI CAI C 0 1 N N N -6.690 -13.001 159.672 -3.895 0.625 0.000 CAI QRL 9 QRL HAA HAA H 0 1 N N N -14.267 -11.034 162.270 5.085 -0.854 0.890 HAA QRL 10 QRL HAAA HAAA H 0 0 N N N -14.036 -10.307 160.644 5.085 -0.854 -0.890 HAAA QRL 11 QRL HAAB HAAB H 0 0 N N N -14.706 -11.966 160.799 5.860 0.479 -0.000 HAAB QRL 12 QRL HAB HAB H 0 1 N N N -11.874 -11.092 161.592 3.651 1.169 0.890 HAB QRL 13 QRL HABA HABA H 0 0 N N N -12.544 -12.751 161.747 3.650 1.169 -0.890 HABA QRL 14 QRL HAC HAC H 0 1 N N N -12.784 -12.964 159.336 2.596 -1.076 -0.890 HAC QRL 15 QRL HACA HACA H 0 0 N N N -12.409 -11.225 159.087 2.596 -1.076 0.890 HACA QRL 16 QRL HAD HAD H 0 1 N N N -10.178 -11.607 159.145 1.162 0.947 0.890 HAD QRL 17 QRL HADA HADA H 0 0 N N N -10.315 -12.595 160.638 1.162 0.947 -0.890 HADA QRL 18 QRL HAE HAE H 0 1 N N N -11.011 -14.557 159.276 0.108 -1.297 -0.890 HAE QRL 19 QRL HAEA HAEA H 0 0 N N N -10.879 -13.569 157.782 0.108 -1.297 0.890 HAEA QRL 20 QRL HAI HAI H 0 1 N N N -5.925 -12.210 159.679 -4.917 0.246 0.000 HAI QRL 21 QRL HAIA HAIA H 0 0 N N N -7.142 -13.083 160.671 -3.734 1.234 0.890 HAIA QRL 22 QRL HAIB HAIB H 0 0 N N N -6.224 -13.960 159.401 -3.734 1.234 -0.890 HAIB QRL 23 # 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 QRL CAA CAB SING N N 1 QRL CAB CAC SING N N 2 QRL CAC CAD SING N N 3 QRL CAD CAE SING N N 4 QRL CAE CAF SING N N 5 QRL CAF OAG DOUB N N 6 QRL CAF SAH SING N N 7 QRL SAH CAI SING N N 8 QRL CAA HAA SING N N 9 QRL CAA HAAA SING N N 10 QRL CAA HAAB SING N N 11 QRL CAB HAB SING N N 12 QRL CAB HABA SING N N 13 QRL CAC HAC SING N N 14 QRL CAC HACA SING N N 15 QRL CAD HAD SING N N 16 QRL CAD HADA SING N N 17 QRL CAE HAE SING N N 18 QRL CAE HAEA SING N N 19 QRL CAI HAI SING N N 20 QRL CAI HAIA SING N N 21 QRL CAI HAIB SING N N 22 # 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 QRL SMILES ACDLabs 12.01 "CCCCCC(=O)SC" QRL InChI InChI 1.03 "InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3" QRL InChIKey InChI 1.03 AKGAHYLJHAOPKQ-UHFFFAOYSA-N QRL SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)SC" QRL SMILES CACTVS 3.385 "CCCCCC(=O)SC" QRL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)SC" QRL SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)SC" # 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 QRL "SYSTEMATIC NAME" ACDLabs 12.01 "S-methyl hexanethioate" QRL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "S-methyl hexanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QRL "Create component" 2016-05-26 EBI QRL "Initial release" 2017-06-21 RCSB #