data_YPN # _chem_comp.id YPN _chem_comp.name "2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Cl N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-02 _chem_comp.pdbx_modified_date 2015-05-08 _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 189.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YPN _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 5AK6 _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 YPN C1 C1 C 0 1 Y N N 9.268 -12.482 -21.738 2.219 -1.211 -0.000 C1 YPN 1 YPN C2 C2 C 0 1 Y N N 8.952 -12.182 -23.047 0.896 -1.615 -0.000 C2 YPN 2 YPN C3 C3 C 0 1 Y N N 9.238 -10.910 -23.516 -0.107 -0.650 -0.000 C3 YPN 3 YPN N4 N4 N 0 1 Y N N 9.793 -9.951 -22.751 0.198 0.639 -0.001 N4 YPN 4 YPN C5 C5 C 0 1 Y N N 10.079 -10.254 -21.486 1.451 1.054 -0.001 C5 YPN 5 YPN C6 C6 C 0 1 Y N N 9.833 -11.496 -20.959 2.496 0.151 -0.000 C6 YPN 6 YPN CL7 CL7 CL 0 0 N N N 10.236 -11.790 -19.327 4.139 0.712 0.000 CL7 YPN 7 YPN S8 S8 S 0 1 N N N 8.818 -10.460 -25.196 -1.797 -1.148 0.000 S8 YPN 8 YPN C9 C9 C 0 1 N N N 10.114 -11.144 -26.255 -2.688 0.433 0.000 C9 YPN 9 YPN C10 C10 C 0 1 N N N 9.616 -11.104 -27.694 -4.195 0.169 0.000 C10 YPN 10 YPN O11 O11 O 0 1 N N N 10.135 -9.970 -28.373 -4.896 1.414 0.000 O11 YPN 11 YPN H1 H1 H 0 1 N N N 9.077 -13.465 -21.334 3.018 -1.937 0.004 H1 YPN 12 YPN H2 H2 H 0 1 N N N 8.494 -12.919 -23.689 0.645 -2.665 -0.001 H2 YPN 13 YPN H5 H5 H 0 1 N N N 10.519 -9.497 -20.854 1.661 2.113 -0.001 H5 YPN 14 YPN H91C H91C H 0 0 N N N 11.030 -10.542 -26.160 -2.418 1.002 0.890 H91C YPN 15 YPN H92C H92C H 0 0 N N N 10.326 -12.183 -25.962 -2.418 1.002 -0.890 H92C YPN 16 YPN H101 H101 H 0 0 N N N 9.942 -12.017 -28.214 -4.464 -0.400 -0.890 H101 YPN 17 YPN H102 H102 H 0 0 N N N 8.517 -11.054 -27.695 -4.464 -0.400 0.890 H102 YPN 18 YPN H11 H11 H 0 1 N N N 9.814 -9.962 -29.267 -5.859 1.322 0.000 H11 YPN 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 YPN C1 C2 DOUB Y N 1 YPN C1 C6 SING Y N 2 YPN C2 C3 SING Y N 3 YPN C3 N4 DOUB Y N 4 YPN C3 S8 SING N N 5 YPN N4 C5 SING Y N 6 YPN C5 C6 DOUB Y N 7 YPN C6 CL7 SING N N 8 YPN S8 C9 SING N N 9 YPN C9 C10 SING N N 10 YPN C10 O11 SING N N 11 YPN C1 H1 SING N N 12 YPN C2 H2 SING N N 13 YPN C5 H5 SING N N 14 YPN C9 H91C SING N N 15 YPN C9 H92C SING N N 16 YPN C10 H101 SING N N 17 YPN C10 H102 SING N N 18 YPN O11 H11 SING N N 19 # 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 YPN InChI InChI 1.03 "InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2" YPN InChIKey InChI 1.03 KLOJLJIHCJJDCT-UHFFFAOYSA-N YPN SMILES_CANONICAL CACTVS 3.385 "OCCSc1ccc(Cl)cn1" YPN SMILES CACTVS 3.385 "OCCSc1ccc(Cl)cn1" YPN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1Cl)SCCO" YPN SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1Cl)SCCO" # 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 YPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5-chloranylpyridin-2-yl)sulfanylethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YPN "Create component" 2015-03-02 EBI YPN "Initial release" 2015-05-13 RCSB #