data_266 # _chem_comp.id 266 _chem_comp.name "2-(propylsulfanyl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 120.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 266 _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 2RBP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 266 CAA CAA C 0 1 N N N 25.723 5.903 5.917 3.971 -0.576 0.001 CAA 266 1 266 CAC CAC C 0 1 N N N 25.729 5.558 4.431 2.768 0.369 -0.000 CAC 266 2 266 CAE CAE C 0 1 N N N 26.613 6.559 3.688 1.476 -0.451 0.000 CAE 266 3 266 SAG SAG S 0 1 N N N 27.102 5.959 2.034 0.049 0.670 -0.001 SAG 266 4 266 CAF CAF C 0 1 N N N 27.925 7.463 1.411 -1.364 -0.468 0.000 CAF 266 5 266 CAD CAD C 0 1 N N N 26.938 8.461 0.817 -2.666 0.335 -0.000 CAD 266 6 266 OAB OAB O 0 1 N N N 27.661 9.568 0.292 -3.779 -0.562 0.001 OAB 266 7 266 HAA1 HAA1 H 0 0 N N N 25.722 4.976 6.509 3.940 -1.204 0.891 HAA1 266 8 266 HAA2 HAA2 H 0 0 N N N 26.620 6.492 6.160 3.939 -1.205 -0.889 HAA2 266 9 266 HAA3 HAA3 H 0 0 N N N 24.823 6.490 6.153 4.891 0.008 -0.000 HAA3 266 10 266 HAC1 HAC1 H 0 0 N N N 26.124 4.541 4.290 2.799 0.998 0.889 HAC1 266 11 266 HAC2 HAC2 H 0 0 N N N 24.703 5.605 4.036 2.799 0.997 -0.891 HAC2 266 12 266 HAE1 HAE1 H 0 0 N N N 26.053 7.498 3.568 1.444 -1.080 -0.889 HAE1 266 13 266 HAE2 HAE2 H 0 0 N N N 27.529 6.704 4.279 1.444 -1.078 0.891 HAE2 266 14 266 HAF1 HAF1 H 0 0 N N N 28.449 7.947 2.248 -1.324 -1.097 -0.889 HAF1 266 15 266 HAF2 HAF2 H 0 0 N N N 28.620 7.161 0.614 -1.324 -1.096 0.891 HAF2 266 16 266 HAD1 HAD1 H 0 0 N N N 26.364 7.979 0.012 -2.705 0.964 0.889 HAD1 266 17 266 HAD2 HAD2 H 0 0 N N N 26.243 8.806 1.597 -2.705 0.962 -0.891 HAD2 266 18 266 HAB HAB H 0 1 N N N 27.822 10.198 0.984 -4.639 -0.121 0.000 HAB 266 19 # 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 266 CAA CAC SING N N 1 266 CAC CAE SING N N 2 266 CAE SAG SING N N 3 266 SAG CAF SING N N 4 266 CAF CAD SING N N 5 266 CAD OAB SING N N 6 266 CAA HAA1 SING N N 7 266 CAA HAA2 SING N N 8 266 CAA HAA3 SING N N 9 266 CAC HAC1 SING N N 10 266 CAC HAC2 SING N N 11 266 CAE HAE1 SING N N 12 266 CAE HAE2 SING N N 13 266 CAF HAF1 SING N N 14 266 CAF HAF2 SING N N 15 266 CAD HAD1 SING N N 16 266 CAD HAD2 SING N N 17 266 OAB HAB SING N N 18 # 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 266 SMILES ACDLabs 10.04 OCCSCCC 266 SMILES_CANONICAL CACTVS 3.341 CCCSCCO 266 SMILES CACTVS 3.341 CCCSCCO 266 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCSCCO 266 SMILES "OpenEye OEToolkits" 1.5.0 CCCSCCO 266 InChI InChI 1.03 InChI=1S/C5H12OS/c1-2-4-7-5-3-6/h6H,2-5H2,1H3 266 InChIKey InChI 1.03 KCWWXXYQPUDKBX-UHFFFAOYSA-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 266 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(propylsulfanyl)ethanol" 266 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-propylsulfanylethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 266 "Create component" 2007-10-02 RCSB 266 "Modify descriptor" 2011-06-04 RCSB #