data_6P8 # _chem_comp.id 6P8 _chem_comp.name "~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-31 _chem_comp.pdbx_modified_date 2016-08-05 _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 278.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6P8 _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 5L6P _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 6P8 C1 C1 C 0 1 Y N N 11.381 -2.435 -5.962 -5.176 0.270 -0.958 C1 6P8 1 6P8 C2 C2 C 0 1 Y N N 12.243 -1.630 -6.690 -3.806 0.203 -0.800 C2 6P8 2 6P8 C3 C3 C 0 1 Y N N 12.534 -1.942 -8.013 -3.250 -0.767 0.025 C3 6P8 3 6P8 C7 C4 C 0 1 Y N N 15.444 0.117 -9.241 0.308 0.256 0.199 C7 6P8 4 6P8 C8 C5 C 0 1 Y N N 14.853 1.174 -9.988 0.997 -0.960 0.269 C8 6P8 5 6P8 C9 C6 C 0 1 Y N N 15.622 2.164 -10.528 2.359 -0.965 0.303 C9 6P8 6 6P8 C10 C7 C 0 1 Y N N 17.001 2.208 -10.307 3.080 0.233 0.268 C10 6P8 7 6P8 C11 C8 C 0 1 Y N N 17.611 1.179 -9.622 2.427 1.448 0.199 C11 6P8 8 6P8 C12 C9 C 0 1 Y N N 16.849 0.134 -9.054 1.029 1.475 0.164 C12 6P8 9 6P8 C13 C10 C 0 1 Y N N 16.736 -1.792 -7.848 -0.967 2.621 0.054 C13 6P8 10 6P8 C14 C11 C 0 1 N N N 17.592 4.310 -11.559 5.141 -0.816 -0.280 C14 6P8 11 6P8 C15 C12 C 0 1 N N N 18.801 4.996 -12.159 6.639 -0.914 -0.142 C15 6P8 12 6P8 C16 C13 C 0 1 Y N N 10.792 -3.537 -6.549 -5.996 -0.622 -0.291 C16 6P8 13 6P8 O1 O1 O 0 1 N N N 16.472 4.798 -11.672 4.535 -1.652 -0.915 O1 6P8 14 6P8 N3 N1 N 0 1 N N N 17.873 3.162 -10.891 4.476 0.200 0.304 N3 6P8 15 6P8 N1 N2 N 0 1 Y N N 17.508 -0.835 -8.345 0.344 2.628 0.091 N1 6P8 16 6P8 N2 N3 N 0 1 Y N N 15.407 -1.927 -7.929 -1.682 1.508 0.085 N2 6P8 17 6P8 C6 C14 C 0 1 Y N N 14.747 -0.988 -8.620 -1.106 0.315 0.157 C6 6P8 18 6P8 N4 N4 N 0 1 N N N 13.395 -1.107 -8.751 -1.864 -0.838 0.188 N4 6P8 19 6P8 C4 C15 C 0 1 Y N N 11.940 -3.053 -8.602 -4.076 -1.665 0.689 C4 6P8 20 6P8 C5 C16 C 0 1 Y N N 11.086 -3.855 -7.860 -5.446 -1.588 0.531 C5 6P8 21 6P8 H1 H1 H 0 1 N N N 11.169 -2.199 -4.930 -5.609 1.024 -1.599 H1 6P8 22 6P8 H2 H2 H 0 1 N N N 12.688 -0.761 -6.230 -3.167 0.903 -1.318 H2 6P8 23 6P8 H3 H3 H 0 1 N N N 13.782 1.193 -10.130 0.451 -1.892 0.297 H3 6P8 24 6P8 H4 H4 H 0 1 N N N 15.157 2.926 -11.136 2.888 -1.904 0.357 H4 6P8 25 6P8 H5 H5 H 0 1 N N N 18.686 1.172 -9.518 2.991 2.368 0.172 H5 6P8 26 6P8 H6 H6 H 0 1 N N N 17.251 -2.569 -7.303 -1.487 3.566 -0.004 H6 6P8 27 6P8 H7 H7 H 0 1 N N N 18.486 5.923 -12.661 7.003 -0.080 0.458 H7 6P8 28 6P8 H8 H8 H 0 1 N N N 19.519 5.237 -11.361 6.898 -1.854 0.344 H8 6P8 29 6P8 H9 H9 H 0 1 N N N 19.277 4.327 -12.891 7.097 -0.877 -1.131 H9 6P8 30 6P8 H10 H10 H 0 1 N N N 10.103 -4.148 -5.985 -7.067 -0.564 -0.413 H10 6P8 31 6P8 H11 H11 H 0 1 N N N 18.847 2.957 -10.796 4.966 0.909 0.748 H11 6P8 32 6P8 H12 H12 H 0 1 N N N 12.966 -0.536 -9.451 -1.435 -1.697 0.323 H12 6P8 33 6P8 H13 H13 H 0 1 N N N 12.143 -3.291 -9.636 -3.647 -2.421 1.331 H13 6P8 34 6P8 H14 H14 H 0 1 N N N 10.648 -4.734 -8.310 -6.088 -2.286 1.048 H14 6P8 35 # 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 6P8 C15 C14 SING N N 1 6P8 O1 C14 DOUB N N 2 6P8 C14 N3 SING N N 3 6P8 N3 C10 SING N N 4 6P8 C9 C10 DOUB Y N 5 6P8 C9 C8 SING Y N 6 6P8 C10 C11 SING Y N 7 6P8 C8 C7 DOUB Y N 8 6P8 C11 C12 DOUB Y N 9 6P8 C7 C12 SING Y N 10 6P8 C7 C6 SING Y N 11 6P8 C12 N1 SING Y N 12 6P8 N4 C6 SING N N 13 6P8 N4 C3 SING N N 14 6P8 C6 N2 DOUB Y N 15 6P8 C4 C3 DOUB Y N 16 6P8 C4 C5 SING Y N 17 6P8 N1 C13 DOUB Y N 18 6P8 C3 C2 SING Y N 19 6P8 N2 C13 SING Y N 20 6P8 C5 C16 DOUB Y N 21 6P8 C2 C1 DOUB Y N 22 6P8 C16 C1 SING Y N 23 6P8 C1 H1 SING N N 24 6P8 C2 H2 SING N N 25 6P8 C8 H3 SING N N 26 6P8 C9 H4 SING N N 27 6P8 C11 H5 SING N N 28 6P8 C13 H6 SING N N 29 6P8 C15 H7 SING N N 30 6P8 C15 H8 SING N N 31 6P8 C15 H9 SING N N 32 6P8 C16 H10 SING N N 33 6P8 N3 H11 SING N N 34 6P8 N4 H12 SING N N 35 6P8 C4 H13 SING N N 36 6P8 C5 H14 SING N N 37 # 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 6P8 InChI InChI 1.03 "InChI=1S/C16H14N4O/c1-11(21)19-13-7-8-14-15(9-13)17-10-18-16(14)20-12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)(H,17,18,20)" 6P8 InChIKey InChI 1.03 YGGWNWGVYREPPF-UHFFFAOYSA-N 6P8 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1" 6P8 SMILES CACTVS 3.385 "CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1" 6P8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)Nc1ccc2c(c1)ncnc2Nc3ccccc3" 6P8 SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)Nc1ccc2c(c1)ncnc2Nc3ccccc3" # 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 6P8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6P8 "Create component" 2016-05-31 EBI 6P8 "Initial release" 2016-08-10 RCSB #