data_5Q7 # _chem_comp.id 5Q7 _chem_comp.name "5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 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 165.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Q7 _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 5ENF _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 5Q7 N1 N1 N 0 1 N N N -31.988 5.404 -7.506 3.862 1.535 -0.520 N1 5Q7 1 5Q7 C4 C1 C 0 1 Y N N -28.074 3.053 -7.863 -0.446 0.093 0.554 C4 5Q7 2 5Q7 C5 C2 C 0 1 Y N N -29.768 4.212 -8.244 1.635 0.388 0.046 C5 5Q7 3 5Q7 C6 C3 C 0 1 N N N -31.022 4.888 -7.830 2.877 1.027 -0.269 C6 5Q7 4 5Q7 C7 C4 C 0 1 Y N N -29.159 4.167 -9.553 1.409 -0.975 0.143 C7 5Q7 5 5Q7 N N2 N 0 1 Y N N -29.121 3.565 -7.278 0.449 1.003 0.313 N 5Q7 6 5Q7 N2 N3 N 0 1 N N N -29.384 4.618 -10.766 2.334 -1.980 -0.046 N2 5Q7 7 5Q7 O O1 O 0 1 Y N N -28.025 3.386 -9.297 0.110 -1.126 0.461 O 5Q7 8 5Q7 C3 C5 C 0 1 N N N -26.969 2.253 -7.307 -1.889 0.364 0.892 C3 5Q7 9 5Q7 C1 C6 C 0 1 N N N -25.575 2.571 -7.885 -2.714 0.416 -0.396 C1 5Q7 10 5Q7 C2 C7 C 0 1 N N N -24.503 1.771 -7.162 -2.706 -0.961 -1.061 C2 5Q7 11 5Q7 C C8 C 0 1 N N N -25.279 4.066 -7.824 -4.153 0.814 -0.064 C 5Q7 12 5Q7 H1 H1 H 0 1 N N N -28.653 4.312 -11.377 2.068 -2.908 0.049 H1 5Q7 13 5Q7 H2 H2 H 0 1 N N N -30.261 4.268 -11.094 3.251 -1.759 -0.274 H2 5Q7 14 5Q7 H3 H3 H 0 1 N N N -27.185 1.192 -7.502 -2.267 -0.431 1.534 H3 5Q7 15 5Q7 H4 H4 H 0 1 N N N -26.935 2.427 -6.221 -1.967 1.319 1.412 H4 5Q7 16 5Q7 H5 H5 H 0 1 N N N -25.572 2.267 -8.942 -2.281 1.150 -1.075 H5 5Q7 17 5Q7 H6 H6 H 0 1 N N N -24.742 0.699 -7.222 -1.680 -1.245 -1.298 H6 5Q7 18 5Q7 H7 H7 H 0 1 N N N -23.527 1.956 -7.634 -3.138 -1.696 -0.382 H7 5Q7 19 5Q7 H8 H8 H 0 1 N N N -24.465 2.079 -6.107 -3.293 -0.925 -1.979 H8 5Q7 20 5Q7 H9 H9 H 0 1 N N N -24.280 4.260 -8.242 -4.159 1.795 0.411 H9 5Q7 21 5Q7 H10 H10 H 0 1 N N N -26.034 4.613 -8.408 -4.741 0.851 -0.981 H10 5Q7 22 5Q7 H11 H11 H 0 1 N N N -25.310 4.403 -6.777 -4.586 0.080 0.616 H11 5Q7 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 5Q7 N2 C7 SING N N 1 5Q7 C7 O SING Y N 2 5Q7 C7 C5 DOUB Y N 3 5Q7 O C4 SING Y N 4 5Q7 C5 C6 SING N N 5 5Q7 C5 N SING Y N 6 5Q7 C1 C SING N N 7 5Q7 C1 C3 SING N N 8 5Q7 C1 C2 SING N N 9 5Q7 C4 C3 SING N N 10 5Q7 C4 N DOUB Y N 11 5Q7 C6 N1 TRIP N N 12 5Q7 N2 H1 SING N N 13 5Q7 N2 H2 SING N N 14 5Q7 C3 H3 SING N N 15 5Q7 C3 H4 SING N N 16 5Q7 C1 H5 SING N N 17 5Q7 C2 H6 SING N N 18 5Q7 C2 H7 SING N N 19 5Q7 C2 H8 SING N N 20 5Q7 C H9 SING N N 21 5Q7 C H10 SING N N 22 5Q7 C H11 SING N N 23 # 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 5Q7 InChI InChI 1.03 "InChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3" 5Q7 InChIKey InChI 1.03 SLPCJMOIVJSWSS-UHFFFAOYSA-N 5Q7 SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1oc(N)c(n1)C#N" 5Q7 SMILES CACTVS 3.385 "CC(C)Cc1oc(N)c(n1)C#N" 5Q7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)Cc1nc(c(o1)N)C#N" 5Q7 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)Cc1nc(c(o1)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 5Q7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-azanyl-2-(2-methylpropyl)-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 5Q7 "Create component" 2015-11-09 EBI 5Q7 "Initial release" 2016-04-27 RCSB #