data_5WX # _chem_comp.id 5WX _chem_comp.name 4-methoxy-1,2-benzoxazol-3-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 164.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WX _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 5FE3 _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 5WX CAA C1 C 0 1 N N N -1.636 48.815 -34.822 3.218 -1.066 0.002 CAA 5WX 1 5WX OAG O1 O 0 1 N N N -1.064 47.757 -33.992 1.795 -1.199 -0.003 OAG 5WX 2 5WX CAJ C2 C 0 1 Y N N -0.321 48.123 -32.886 1.069 -0.052 -0.002 CAJ 5WX 3 5WX CAL C3 C 0 1 Y N N 0.065 47.100 -32.055 -0.330 -0.104 -0.001 CAL 5WX 4 5WX CAI C4 C 0 1 Y N N -0.144 45.761 -32.093 -1.304 -1.203 -0.000 CAI 5WX 5 5WX NAB N1 N 0 1 N N N -0.817 45.034 -32.954 -1.013 -2.560 -0.000 NAB 5WX 6 5WX NAF N2 N 0 1 Y N N 0.423 45.150 -31.070 -2.493 -0.667 0.001 NAF 5WX 7 5WX OAH O2 O 0 1 Y N N 1.081 46.176 -30.292 -2.378 0.742 0.001 OAH 5WX 8 5WX CAK C5 C 0 1 Y N N 0.828 47.375 -30.959 -1.073 1.086 0.000 CAK 5WX 9 5WX CAE C6 C 0 1 Y N N 1.200 48.630 -30.654 -0.412 2.308 -0.001 CAE 5WX 10 5WX CAC C7 C 0 1 Y N N 0.812 49.706 -31.474 0.967 2.347 -0.003 CAC 5WX 11 5WX CAD C8 C 0 1 Y N N 0.051 49.458 -32.608 1.707 1.176 0.004 CAD 5WX 12 5WX H1 H1 H 0 1 N N N -2.195 48.366 -35.656 3.529 -0.523 0.895 H1 5WX 13 5WX H2 H2 H 0 1 N N N -2.316 49.430 -34.215 3.675 -2.056 0.001 H2 5WX 14 5WX H3 H3 H 0 1 N N N -0.828 49.446 -35.220 3.535 -0.518 -0.885 H3 5WX 15 5WX H4 H4 H 0 1 N N N -0.788 44.074 -32.675 -0.090 -2.859 -0.001 H4 5WX 16 5WX H5 H5 H 0 1 N N N -1.767 45.344 -32.981 -1.733 -3.211 0.001 H5 5WX 17 5WX H6 H6 H 0 1 N N N 1.800 48.814 -29.775 -0.977 3.228 -0.001 H6 5WX 18 5WX H7 H7 H 0 1 N N N 1.104 50.715 -31.223 1.474 3.300 -0.003 H7 5WX 19 5WX H8 H8 H 0 1 N N N -0.249 50.264 -33.261 2.786 1.221 0.008 H8 5WX 20 # 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 5WX CAA OAG SING N N 1 5WX OAG CAJ SING N N 2 5WX NAB CAI SING N N 3 5WX CAJ CAD DOUB Y N 4 5WX CAJ CAL SING Y N 5 5WX CAD CAC SING Y N 6 5WX CAI CAL SING Y N 7 5WX CAI NAF DOUB Y N 8 5WX CAL CAK DOUB Y N 9 5WX CAC CAE DOUB Y N 10 5WX NAF OAH SING Y N 11 5WX CAK CAE SING Y N 12 5WX CAK OAH SING Y N 13 5WX CAA H1 SING N N 14 5WX CAA H2 SING N N 15 5WX CAA H3 SING N N 16 5WX NAB H4 SING N N 17 5WX NAB H5 SING N N 18 5WX CAE H6 SING N N 19 5WX CAC H7 SING N N 20 5WX CAD H8 SING N N 21 # 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 5WX InChI InChI 1.03 "InChI=1S/C8H8N2O2/c1-11-5-3-2-4-6-7(5)8(9)10-12-6/h2-4H,1H3,(H2,9,10)" 5WX InChIKey InChI 1.03 YFNIGSJHKGKXEQ-UHFFFAOYSA-N 5WX SMILES_CANONICAL CACTVS 3.385 "COc1cccc2onc(N)c12" 5WX SMILES CACTVS 3.385 "COc1cccc2onc(N)c12" 5WX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cccc2c1c(no2)N" 5WX SMILES "OpenEye OEToolkits" 2.0.4 "COc1cccc2c1c(no2)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 5WX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 4-methoxy-1,2-benzoxazol-3-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WX "Create component" 2015-12-17 EBI 5WX "Initial release" 2016-01-13 RCSB #