data_BK9 # _chem_comp.id BK9 _chem_comp.name 4-ethoxyquinazoline _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-27 _chem_comp.pdbx_modified_date 2015-02-20 _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 174.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BK9 _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 4UR9 _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 BK9 N1 N1 N 0 1 Y N N 32.268 3.243 282.712 -0.977 1.540 0.000 N1 BK9 1 BK9 C2 C2 C 0 1 Y N N 31.398 4.244 282.432 0.050 2.376 -0.000 C2 BK9 2 BK9 N3 N3 N 0 1 Y N N 30.158 4.448 282.917 1.298 1.972 -0.000 N3 BK9 3 BK9 C4 C4 C 0 1 Y N N 29.674 3.527 283.829 1.588 0.663 0.000 C4 BK9 4 BK9 C5 C5 C 0 1 Y N N 30.548 2.372 284.216 0.522 -0.270 0.001 C5 BK9 5 BK9 C6 C6 C 0 1 Y N N 31.808 2.328 283.607 -0.801 0.228 0.000 C6 BK9 6 BK9 CAA CAA C 0 1 N N N 34.927 0.285 284.147 -4.222 -1.123 -0.001 CAA BK9 7 BK9 CAB CAB C 0 1 Y N N 27.945 2.739 285.282 3.148 -1.147 -0.000 CAB BK9 8 BK9 CAC CAC C 0 1 Y N N 28.740 1.688 285.634 2.099 -2.063 -0.000 CAC BK9 9 BK9 CAE CAE C 0 1 Y N N 28.458 3.542 284.441 2.910 0.195 -0.000 CAE BK9 10 BK9 CAF CAF C 0 1 Y N N 29.888 1.560 285.139 0.802 -1.642 0.000 CAF BK9 11 BK9 CAG CAG C 0 1 N N N 33.906 1.108 284.043 -3.160 -0.022 -0.000 CAG BK9 12 BK9 OAJ OAJ O 0 1 N N N 32.659 1.273 283.935 -1.860 -0.615 0.000 OAJ BK9 13 BK9 H2 H2 H 0 1 N N N 31.747 4.979 281.722 -0.149 3.437 -0.001 H2 BK9 14 BK9 HA1 HA1 H 0 1 N N N 35.860 0.864 284.212 -4.105 -1.742 0.890 HA1 BK9 15 BK9 HA2 HA2 H 0 1 N N N 34.812 -0.328 285.053 -5.214 -0.672 -0.001 HA2 BK9 16 BK9 HA3 HA3 H 0 1 N N N 34.962 -0.369 283.263 -4.104 -1.742 -0.890 HA3 BK9 17 BK9 HAB HAB H 0 1 N N N 26.954 2.878 285.688 4.166 -1.506 -0.000 HAB BK9 18 BK9 HAC HAC H 0 1 N N N 28.380 0.959 286.345 2.315 -3.121 -0.001 HAC BK9 19 BK9 HAE HAE H 0 1 N N N 27.825 4.373 284.167 3.734 0.893 -0.001 HAE BK9 20 BK9 HAF HAF H 0 1 N N N 30.444 0.698 285.477 -0.004 -2.361 0.001 HAF BK9 21 BK9 HAG1 HAG1 H 0 0 N N N 34.081 1.712 284.945 -3.278 0.596 -0.891 HAG1 BK9 22 BK9 HAG2 HAG2 H 0 0 N N N 34.230 1.672 283.156 -3.278 0.596 0.890 HAG2 BK9 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 BK9 C2 N1 DOUB Y N 1 BK9 N1 C6 SING Y N 2 BK9 C2 N3 SING Y N 3 BK9 C2 H2 SING N N 4 BK9 N3 C4 DOUB Y N 5 BK9 C4 C5 SING Y N 6 BK9 C4 CAE SING Y N 7 BK9 C6 C5 DOUB Y N 8 BK9 C5 CAF SING Y N 9 BK9 C6 OAJ SING N N 10 BK9 CAG CAA SING N N 11 BK9 CAA HA1 SING N N 12 BK9 CAA HA2 SING N N 13 BK9 CAA HA3 SING N N 14 BK9 CAE CAB DOUB Y N 15 BK9 CAB CAC SING Y N 16 BK9 CAB HAB SING N N 17 BK9 CAF CAC DOUB Y N 18 BK9 CAC HAC SING N N 19 BK9 CAE HAE SING N N 20 BK9 CAF HAF SING N N 21 BK9 OAJ CAG SING N N 22 BK9 CAG HAG1 SING N N 23 BK9 CAG HAG2 SING N N 24 # 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 BK9 SMILES ACDLabs 12.01 "n2c1c(cccc1)c(OCC)nc2" BK9 InChI InChI 1.03 "InChI=1S/C10H10N2O/c1-2-13-10-8-5-3-4-6-9(8)11-7-12-10/h3-7H,2H2,1H3" BK9 InChIKey InChI 1.03 KHYIWRGNPLBXDS-UHFFFAOYSA-N BK9 SMILES_CANONICAL CACTVS 3.385 CCOc1ncnc2ccccc12 BK9 SMILES CACTVS 3.385 CCOc1ncnc2ccccc12 BK9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOc1c2ccccc2ncn1 BK9 SMILES "OpenEye OEToolkits" 1.7.6 CCOc1c2ccccc2ncn1 # 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 BK9 "SYSTEMATIC NAME" ACDLabs 12.01 4-ethoxyquinazoline BK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-ethoxyquinazoline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BK9 "Create component" 2014-06-27 EBI BK9 "Initial release" 2015-02-25 RCSB #