data_9CQ # _chem_comp.id 9CQ _chem_comp.name "2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2016-02-26 _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 306.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CQ _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 5ANW _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 9CQ O O O 0 1 N N N 8.785 20.566 2.997 3.956 -0.925 0.929 O 9CQ 1 9CQ C2 C2 C 0 1 N N N 9.442 20.642 4.028 4.510 -0.115 0.217 C2 9CQ 2 9CQ N N N 0 1 N N N 9.791 19.535 4.715 5.852 -0.001 0.244 N 9CQ 3 9CQ C1 C1 C 0 1 N N N 10.603 19.528 5.932 6.643 -0.855 1.134 C1 9CQ 4 9CQ C C C 0 1 N N N 9.360 18.207 4.283 6.522 0.978 -0.617 C 9CQ 5 9CQ C3 C3 C 0 1 N N N 9.940 22.004 4.492 3.698 0.760 -0.703 C3 9CQ 6 9CQ C4 C4 C 0 1 Y N N 11.432 22.129 4.291 2.235 0.431 -0.547 C4 9CQ 7 9CQ C9 C9 C 0 1 Y N N 12.021 21.781 3.081 1.474 1.107 0.391 C9 9CQ 8 9CQ C8 C8 C 0 1 Y N N 13.397 21.732 2.948 0.135 0.811 0.539 C8 9CQ 9 9CQ C7 C7 C 0 1 Y N N 14.228 22.105 4.002 -0.452 -0.172 -0.259 C7 9CQ 10 9CQ C6 C6 C 0 1 Y N N 13.636 22.403 5.226 0.321 -0.849 -1.203 C6 9CQ 11 9CQ C5 C5 C 0 1 Y N N 12.262 22.429 5.363 1.658 -0.540 -1.345 C5 9CQ 12 9CQ C10 C10 C 0 1 Y N N 15.697 21.962 3.935 -1.889 -0.494 -0.106 C10 9CQ 13 9CQ N2 N2 N 0 1 Y N N 16.220 21.137 4.837 -2.303 -1.754 -0.073 N2 9CQ 14 9CQ C17 C17 C 0 1 Y N N 17.561 20.981 4.842 -3.591 -2.056 0.065 C17 9CQ 15 9CQ N3 N3 N 0 1 N N N 18.057 20.167 5.776 -3.958 -3.389 0.091 N3 9CQ 16 9CQ N1 N1 N 0 1 Y N N 18.417 21.512 3.951 -4.532 -1.138 0.177 N1 9CQ 17 9CQ C16 C16 C 0 1 Y N N 17.880 22.346 3.006 -4.217 0.163 0.156 C16 9CQ 18 9CQ C11 C11 C 0 1 Y N N 16.487 22.586 2.920 -2.856 0.534 0.017 C11 9CQ 19 9CQ C15 C15 C 0 1 Y N N 18.743 22.970 2.066 -5.192 1.165 0.274 C15 9CQ 20 9CQ C14 C14 C 0 1 Y N N 18.237 23.811 1.107 -4.818 2.475 0.247 C14 9CQ 21 9CQ C13 C13 C 0 1 Y N N 16.877 24.099 1.063 -3.480 2.837 0.104 C13 9CQ 22 9CQ C12 C12 C 0 1 Y N N 16.014 23.511 1.949 -2.505 1.889 -0.002 C12 9CQ 23 9CQ H31C H31C H 0 0 N N N 9.432 22.790 3.914 3.864 1.807 -0.450 H31C 9CQ 24 9CQ H32C H32C H 0 0 N N N 9.709 22.127 5.560 4.002 0.582 -1.735 H32C 9CQ 25 9CQ H11C H11C H 0 0 N N N 10.733 18.493 6.281 6.913 -1.773 0.611 H11C 9CQ 26 9CQ H12C H12C H 0 0 N N N 11.588 19.969 5.718 7.548 -0.328 1.435 H12C 9CQ 27 9CQ H13C H13C H 0 0 N N N 10.099 20.117 6.712 6.054 -1.101 2.018 H13C 9CQ 28 9CQ HC1 HC1 H 0 1 N N N 9.751 17.450 4.978 6.613 1.926 -0.086 HC1 9CQ 29 9CQ HC2 HC2 H 0 1 N N N 8.261 18.163 4.274 7.514 0.611 -0.879 HC2 9CQ 30 9CQ HC3 HC3 H 0 1 N N N 9.743 18.008 3.271 5.936 1.124 -1.524 HC3 9CQ 31 9CQ H9 H9 H 0 1 N N N 11.395 21.546 2.233 1.929 1.866 1.009 H9 9CQ 32 9CQ H5 H5 H 0 1 N N N 11.827 22.686 6.317 2.256 -1.060 -2.079 H5 9CQ 33 9CQ H8 H8 H 0 1 N N N 13.832 21.401 2.017 -0.458 1.338 1.271 H8 9CQ 34 9CQ H6 H6 H 0 1 N N N 14.260 22.617 6.081 -0.128 -1.610 -1.824 H6 9CQ 35 9CQ H31N H31N H 0 0 N N N 17.310 19.801 6.331 -3.283 -4.081 0.010 H31N 9CQ 36 9CQ H32N H32N H 0 0 N N N 18.545 19.413 5.336 -4.892 -3.633 0.191 H32N 9CQ 37 9CQ H15 H15 H 0 1 N N N 19.806 22.781 2.106 -6.233 0.899 0.385 H15 9CQ 38 9CQ H12 H12 H 0 1 N N N 14.962 23.753 1.910 -1.472 2.182 -0.111 H12 9CQ 39 9CQ H14 H14 H 0 1 N N N 18.901 24.254 0.379 -5.570 3.244 0.337 H14 9CQ 40 9CQ H13 H13 H 0 1 N N N 16.499 24.791 0.325 -3.211 3.882 0.085 H13 9CQ 41 # 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 9CQ O C2 DOUB N N 1 9CQ C2 N SING N N 2 9CQ C2 C3 SING N N 3 9CQ N C1 SING N N 4 9CQ N C SING N N 5 9CQ C3 C4 SING N N 6 9CQ C4 C9 SING Y N 7 9CQ C4 C5 DOUB Y N 8 9CQ C9 C8 DOUB Y N 9 9CQ C8 C7 SING Y N 10 9CQ C7 C6 DOUB Y N 11 9CQ C7 C10 SING N N 12 9CQ C6 C5 SING Y N 13 9CQ C10 N2 SING Y N 14 9CQ C10 C11 DOUB Y N 15 9CQ N2 C17 DOUB Y N 16 9CQ C17 N3 SING N N 17 9CQ C17 N1 SING Y N 18 9CQ N1 C16 DOUB Y N 19 9CQ C16 C11 SING Y N 20 9CQ C16 C15 SING Y N 21 9CQ C11 C12 SING Y N 22 9CQ C15 C14 DOUB Y N 23 9CQ C14 C13 SING Y N 24 9CQ C13 C12 DOUB Y N 25 9CQ C3 H31C SING N N 26 9CQ C3 H32C SING N N 27 9CQ C1 H11C SING N N 28 9CQ C1 H12C SING N N 29 9CQ C1 H13C SING N N 30 9CQ C HC1 SING N N 31 9CQ C HC2 SING N N 32 9CQ C HC3 SING N N 33 9CQ C9 H9 SING N N 34 9CQ C5 H5 SING N N 35 9CQ C8 H8 SING N N 36 9CQ C6 H6 SING N N 37 9CQ N3 H31N SING N N 38 9CQ N3 H32N SING N N 39 9CQ C15 H15 SING N N 40 9CQ C12 H12 SING N N 41 9CQ C14 H14 SING N N 42 9CQ C13 H13 SING N N 43 # 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 9CQ InChI InChI 1.03 "InChI=1S/C18H18N4O/c1-22(2)16(23)11-12-7-9-13(10-8-12)17-14-5-3-4-6-15(14)20-18(19)21-17/h3-10H,11H2,1-2H3,(H2,19,20,21)" 9CQ InChIKey InChI 1.03 IYSIGMIQNYJRNC-UHFFFAOYSA-N 9CQ SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23" 9CQ SMILES CACTVS 3.385 "CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23" 9CQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N" 9CQ SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)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 9CQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(2-azanylquinazolin-4-yl)phenyl]-N,N-dimethyl-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 9CQ "Create component" 2015-09-08 EBI 9CQ "Initial release" 2016-03-02 RCSB #