data_5Q8 # _chem_comp.id 5Q8 _chem_comp.name "5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-09 _chem_comp.pdbx_modified_date 2016-04-22 _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 199.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Q8 _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 5ENE _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 5Q8 N1 N1 N 0 1 N N N -31.651 5.236 -7.501 4.251 1.932 -0.612 N1 5Q8 1 5Q8 C4 C1 C 0 1 Y N N -22.877 4.513 -8.589 -4.013 0.473 -1.132 C4 5Q8 2 5Q8 C5 C2 C 0 1 Y N N -22.855 3.140 -8.498 -3.602 -0.832 -0.935 C5 5Q8 3 5Q8 C6 C3 C 0 1 Y N N -24.005 2.445 -8.153 -2.582 -1.108 -0.044 C6 5Q8 4 5Q8 C7 C4 C 0 1 Y N N -27.657 3.063 -8.001 0.463 -0.339 0.897 C7 5Q8 5 5Q8 C8 C5 C 0 1 Y N N -29.430 4.105 -8.324 2.321 0.374 0.053 C8 5Q8 6 5Q8 C10 C6 C 0 1 Y N N -28.936 3.983 -9.684 2.213 -0.977 -0.234 C10 5Q8 7 5Q8 C9 C7 C 0 1 N N N -30.683 4.747 -7.857 3.397 1.242 -0.318 C9 5Q8 8 5Q8 N N2 N 0 1 Y N N -28.672 3.579 -7.371 1.206 0.715 0.759 N 5Q8 9 5Q8 N2 N3 N 0 1 N N N -29.328 4.338 -10.898 3.120 -1.747 -0.931 N2 5Q8 10 5Q8 O O1 O 0 1 Y N N -27.730 3.288 -9.484 1.052 -1.391 0.305 O 5Q8 11 5Q8 C C8 C 0 1 N N N -26.437 2.361 -7.507 -0.859 -0.380 1.620 C 5Q8 12 5Q8 C1 C9 C 0 1 Y N N -25.187 3.117 -7.890 -1.972 -0.079 0.649 C1 5Q8 13 5Q8 C3 C10 C 0 1 Y N N -24.046 5.196 -8.334 -3.404 1.502 -0.439 C3 5Q8 14 5Q8 C2 C11 C 0 1 Y N N -25.193 4.503 -7.980 -2.382 1.226 0.450 C2 5Q8 15 5Q8 H1 H1 H 0 1 N N N -21.982 5.053 -8.859 -4.808 0.689 -1.831 H1 5Q8 16 5Q8 H2 H2 H 0 1 N N N -21.940 2.602 -8.696 -4.079 -1.636 -1.476 H2 5Q8 17 5Q8 H3 H3 H 0 1 N N N -23.978 1.367 -8.089 -2.261 -2.128 0.111 H3 5Q8 18 5Q8 H4 H4 H 0 1 N N N -28.651 4.036 -11.569 2.947 -2.690 -1.075 H4 5Q8 19 5Q8 H5 H5 H 0 1 N N N -30.210 3.914 -11.101 3.932 -1.345 -1.278 H5 5Q8 20 5Q8 H6 H6 H 0 1 N N N -26.487 2.280 -6.411 -1.009 -1.370 2.048 H6 5Q8 21 5Q8 H7 H7 H 0 1 N N N -26.398 1.354 -7.948 -0.861 0.365 2.416 H7 5Q8 22 5Q8 H8 H8 H 0 1 N N N -24.069 6.273 -8.410 -3.725 2.521 -0.593 H8 5Q8 23 5Q8 H9 H9 H 0 1 N N N -26.102 5.047 -7.772 -1.906 2.030 0.992 H9 5Q8 24 # 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 5Q8 N2 C10 SING N N 1 5Q8 C10 O SING Y N 2 5Q8 C10 C8 DOUB Y N 3 5Q8 O C7 SING Y N 4 5Q8 C4 C5 DOUB Y N 5 5Q8 C4 C3 SING Y N 6 5Q8 C5 C6 SING Y N 7 5Q8 C3 C2 DOUB Y N 8 5Q8 C8 C9 SING N N 9 5Q8 C8 N SING Y N 10 5Q8 C6 C1 DOUB Y N 11 5Q8 C7 C SING N N 12 5Q8 C7 N DOUB Y N 13 5Q8 C2 C1 SING Y N 14 5Q8 C1 C SING N N 15 5Q8 C9 N1 TRIP N N 16 5Q8 C4 H1 SING N N 17 5Q8 C5 H2 SING N N 18 5Q8 C6 H3 SING N N 19 5Q8 N2 H4 SING N N 20 5Q8 N2 H5 SING N N 21 5Q8 C H6 SING N N 22 5Q8 C H7 SING N N 23 5Q8 C3 H8 SING N N 24 5Q8 C2 H9 SING N N 25 # 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 5Q8 InChI InChI 1.03 "InChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2" 5Q8 InChIKey InChI 1.03 DCUCOAMWPAFMQZ-UHFFFAOYSA-N 5Q8 SMILES_CANONICAL CACTVS 3.385 "Nc1oc(Cc2ccccc2)nc1C#N" 5Q8 SMILES CACTVS 3.385 "Nc1oc(Cc2ccccc2)nc1C#N" 5Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Cc2nc(c(o2)N)C#N" 5Q8 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Cc2nc(c(o2)N)C#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 5Q8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5Q8 "Create component" 2015-11-09 EBI 5Q8 "Initial release" 2016-04-27 RCSB #