data_5HS # _chem_comp.id 5HS _chem_comp.name "3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-28 _chem_comp.pdbx_modified_date 2016-09-23 _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 188.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5DQ5 _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 5HS C4 C4 C 0 1 Y N N -0.970 1.940 11.320 -4.451 0.132 0.249 C4 5HS 1 5HS C5 C5 C 0 1 Y N N -0.390 3.286 9.565 -2.425 1.118 -0.230 C5 5HS 2 5HS C C C 0 1 N N N -2.076 4.456 8.089 -0.341 -0.204 -0.676 C 5HS 3 5HS C1 C1 C 0 1 Y N N -1.709 3.555 9.246 -1.808 -0.114 -0.345 C1 5HS 4 5HS N N1 N 0 1 Y N N -0.007 2.495 10.576 -3.709 1.205 0.059 N 5HS 5 5HS C3 C3 C 0 1 Y N N -2.308 2.143 11.090 -3.902 -1.133 0.156 C3 5HS 6 5HS C2 C2 C 0 1 Y N N -2.673 2.960 10.039 -2.556 -1.265 -0.147 C2 5HS 7 5HS H1 H1 H 0 1 N N N -0.681 1.301 12.141 -5.499 0.243 0.484 H1 5HS 8 5HS H2 H2 H 0 1 N N N 0.380 3.743 8.961 -1.849 2.019 -0.379 H2 5HS 9 5HS H3 H3 H 0 1 N N N -3.152 4.681 8.122 -0.149 -1.125 -1.228 H3 5HS 10 5HS H4 H4 H 0 1 N N N -1.503 5.393 8.153 -0.052 0.652 -1.285 H4 5HS 11 5HS H6 H6 H 0 1 N N N -3.055 1.676 11.715 -4.514 -2.008 0.318 H6 5HS 12 5HS H7 H7 H 0 1 N N N -3.719 3.136 9.835 -2.101 -2.241 -0.230 H7 5HS 13 5HS C6 C6 C 0 1 N N N ? ? ? 0.474 -0.207 0.619 C6 5HS 14 5HS C11 C11 C 0 1 Y N N ? ? ? 1.942 -0.298 0.289 C11 5HS 15 5HS C7 C7 C 0 1 Y N N ? ? ? 2.828 0.781 0.067 C7 5HS 16 5HS C8 C8 C 0 1 Y N N ? ? ? 4.015 0.182 -0.190 C8 5HS 17 5HS O1 O1 O 0 1 Y N N ? ? ? 3.798 -1.139 -0.114 O1 5HS 18 5HS N1 N2 N 0 1 Y N N ? ? ? 2.646 -1.385 0.157 N1 5HS 19 5HS C9 C9 C 0 1 N N N ? ? ? 2.522 2.256 0.106 C9 5HS 20 5HS H5 H5 H 0 1 N N N ? ? ? 0.282 0.713 1.171 H5 5HS 21 5HS H8 H8 H 0 1 N N N ? ? ? 0.185 -1.063 1.229 H8 5HS 22 5HS H9 H9 H 0 1 N N N ? ? ? 4.952 0.672 -0.412 H9 5HS 23 5HS H10 H10 H 0 1 N N N ? ? ? 2.675 2.632 1.118 H10 5HS 24 5HS H11 H11 H 0 1 N N N ? ? ? 3.185 2.783 -0.581 H11 5HS 25 5HS H12 H12 H 0 1 N N N ? ? ? 1.486 2.421 -0.190 H12 5HS 26 # 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 5HS C C1 SING N N 1 5HS C1 C5 DOUB Y N 2 5HS C1 C2 SING Y N 3 5HS C5 N SING Y N 4 5HS C2 C3 DOUB Y N 5 5HS N C4 DOUB Y N 6 5HS C3 C4 SING Y N 7 5HS C4 H1 SING N N 8 5HS C5 H2 SING N N 9 5HS C H3 SING N N 10 5HS C H4 SING N N 11 5HS C3 H6 SING N N 12 5HS C2 H7 SING N N 13 5HS C C6 SING N N 14 5HS C6 C11 SING N N 15 5HS C11 C7 SING Y N 16 5HS C7 C8 DOUB Y N 17 5HS C8 O1 SING Y N 18 5HS O1 N1 SING Y N 19 5HS N1 C11 DOUB Y N 20 5HS C7 C9 SING N N 21 5HS C6 H5 SING N N 22 5HS C6 H8 SING N N 23 5HS C8 H9 SING N N 24 5HS C9 H10 SING N N 25 5HS C9 H11 SING N N 26 5HS C9 H12 SING N N 27 # 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 5HS SMILES ACDLabs 12.01 "c2ncc(CCc1c(con1)C)cc2" 5HS InChI InChI 1.03 "InChI=1S/C11H12N2O/c1-9-8-14-13-11(9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,4-5H2,1H3" 5HS InChIKey InChI 1.03 ZUKCCHMCKBWNOY-UHFFFAOYSA-N 5HS SMILES_CANONICAL CACTVS 3.385 Cc1conc1CCc2cccnc2 5HS SMILES CACTVS 3.385 Cc1conc1CCc2cccnc2 5HS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1conc1CCc2cccnc2 5HS SMILES "OpenEye OEToolkits" 1.9.2 Cc1conc1CCc2cccnc2 # 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 5HS "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine" 5HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-methyl-3-(2-pyridin-3-ylethyl)-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5HS "Create component" 2015-09-28 EBI 5HS "Modify identifier" 2016-09-20 EBI 5HS "Initial release" 2016-09-28 RCSB #