data_2CY # _chem_comp.id 2CY _chem_comp.name "5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 328.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CY _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 3IRO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 2CY N1 N1 N 0 1 Y N N 44.477 -4.683 33.094 6.032 -0.327 -0.001 N1 2CY 1 2CY C2 C2 C 0 1 Y N N 43.128 -4.712 32.982 6.138 0.988 0.001 C2 2CY 2 2CY N3 N3 N 0 1 Y N N 42.370 -3.769 33.593 5.080 1.794 0.002 N3 2CY 3 2CY C4 C4 C 0 1 Y N N 42.909 -2.764 34.333 3.845 1.314 0.001 C4 2CY 4 2CY C5 C5 C 0 1 Y N N 44.336 -2.687 34.478 3.671 -0.091 -0.001 C5 2CY 5 2CY C6 C6 C 0 1 Y N N 45.100 -3.717 33.810 4.824 -0.912 -0.002 C6 2CY 6 2CY C7 C7 C 0 1 Y N N 45.039 -1.665 35.228 2.397 -0.682 -0.001 C7 2CY 7 2CY C8 C8 C 0 1 Y N N 46.481 -1.712 35.280 2.292 -2.059 -0.003 C8 2CY 8 2CY C9 C9 C 0 1 Y N N 47.204 -2.734 34.621 3.430 -2.856 -0.004 C9 2CY 9 2CY C10 C10 C 0 1 Y N N 46.520 -3.735 33.886 4.677 -2.305 -0.004 C10 2CY 10 2CY N11 N11 N 0 1 N N N 42.542 -5.679 32.268 7.401 1.551 0.003 N11 2CY 11 2CY N12 N12 N 0 1 N N N 42.024 -1.910 34.873 2.757 2.161 0.003 N12 2CY 12 2CY O13 O13 O 0 1 N N N 44.412 -0.747 35.819 1.282 0.091 -0.000 O13 2CY 13 2CY C14 C14 C 0 1 N N N 44.850 0.592 36.024 0.023 -0.585 -0.001 C14 2CY 14 2CY C15 C15 C 0 1 N N N 44.715 1.014 37.478 -1.109 0.444 0.001 C15 2CY 15 2CY C16 C16 C 0 1 N N N 46.095 0.890 38.153 -2.457 -0.281 0.000 C16 2CY 16 2CY O17 O17 O 0 1 N N N 47.123 1.211 37.197 -3.514 0.680 0.002 O17 2CY 17 2CY C18 C18 C 0 1 Y N N 48.339 0.897 37.204 -4.785 0.199 0.001 C18 2CY 18 2CY C19 C19 C 0 1 Y N N 49.119 1.349 36.089 -5.010 -1.170 0.005 C19 2CY 19 2CY C20 C20 C 0 1 Y N N 50.510 1.036 35.997 -6.302 -1.658 0.005 C20 2CY 20 2CY C21 C21 C 0 1 Y N N 51.135 0.263 37.025 -7.373 -0.784 0.001 C21 2CY 21 2CY C22 C22 C 0 1 Y N N 50.369 -0.198 38.146 -7.153 0.583 -0.003 C22 2CY 22 2CY C23 C23 C 0 1 Y N N 48.979 0.114 38.239 -5.860 1.076 0.003 C23 2CY 23 2CY F24 F24 F 0 1 N N N 50.976 -0.952 39.146 -8.200 1.436 -0.008 F24 2CY 24 2CY H8 H8 H 0 1 N N N 47.017 -0.954 35.832 1.315 -2.520 -0.004 H8 2CY 25 2CY H9 H9 H 0 1 N N N 48.282 -2.752 34.678 3.324 -3.931 -0.004 H9 2CY 26 2CY H10 H10 H 0 1 N N N 47.078 -4.512 33.384 5.550 -2.941 -0.005 H10 2CY 27 2CY HN11 HN11 H 0 0 N N N 43.241 -6.287 31.892 8.186 0.982 0.003 HN11 2CY 28 2CY HN1A HN1A H 0 0 N N N 41.928 -6.203 32.858 7.501 2.516 0.004 HN1A 2CY 29 2CY HN12 HN12 H 0 0 N N N 41.097 -2.185 34.619 2.852 3.073 -0.312 HN12 2CY 30 2CY HN1B HN1B H 0 0 N N N 42.114 -1.922 35.869 1.896 1.844 0.318 HN1B 2CY 31 2CY H14 H14 H 0 1 N N N 45.908 0.666 35.732 -0.054 -1.209 -0.892 H14 2CY 32 2CY H14A H14A H 0 0 N N N 44.237 1.262 35.404 -0.053 -1.211 0.888 H14A 2CY 33 2CY H15 H15 H 0 1 N N N 44.366 2.056 37.533 -1.032 1.067 0.892 H15 2CY 34 2CY H15A H15A H 0 0 N N N 43.990 0.363 37.989 -1.033 1.069 -0.888 H15A 2CY 35 2CY H16 H16 H 0 1 N N N 46.153 1.586 39.003 -2.534 -0.904 -0.891 H16 2CY 36 2CY H16A H16A H 0 0 N N N 46.237 -0.139 38.514 -2.533 -0.907 0.889 H16A 2CY 37 2CY H19 H19 H 0 1 N N N 48.650 1.932 35.310 -4.174 -1.854 0.008 H19 2CY 38 2CY H20 H20 H 0 1 N N N 51.088 1.382 35.153 -6.476 -2.724 0.008 H20 2CY 39 2CY H21 H21 H 0 1 N N N 52.186 0.026 36.957 -8.382 -1.168 0.000 H21 2CY 40 2CY H23 H23 H 0 1 N N N 48.404 -0.235 39.084 -5.688 2.142 0.004 H23 2CY 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 2CY C2 N1 DOUB Y N 1 2CY N1 C6 SING Y N 2 2CY N11 C2 SING N N 3 2CY C2 N3 SING Y N 4 2CY N3 C4 DOUB Y N 5 2CY C4 C5 SING Y N 6 2CY C4 N12 SING N N 7 2CY C6 C5 DOUB Y N 8 2CY C5 C7 SING Y N 9 2CY C6 C10 SING Y N 10 2CY C7 C8 DOUB Y N 11 2CY C7 O13 SING N N 12 2CY C9 C8 SING Y N 13 2CY C8 H8 SING N N 14 2CY C10 C9 DOUB Y N 15 2CY C9 H9 SING N N 16 2CY C10 H10 SING N N 17 2CY N11 HN11 SING N N 18 2CY N11 HN1A SING N N 19 2CY N12 HN12 SING N N 20 2CY N12 HN1B SING N N 21 2CY O13 C14 SING N N 22 2CY C14 C15 SING N N 23 2CY C14 H14 SING N N 24 2CY C14 H14A SING N N 25 2CY C15 C16 SING N N 26 2CY C15 H15 SING N N 27 2CY C15 H15A SING N N 28 2CY O17 C16 SING N N 29 2CY C16 H16 SING N N 30 2CY C16 H16A SING N N 31 2CY O17 C18 SING N N 32 2CY C19 C18 DOUB Y N 33 2CY C18 C23 SING Y N 34 2CY C20 C19 SING Y N 35 2CY C19 H19 SING N N 36 2CY C20 C21 DOUB Y N 37 2CY C20 H20 SING N N 38 2CY C21 C22 SING Y N 39 2CY C21 H21 SING N N 40 2CY C22 C23 DOUB Y N 41 2CY C22 F24 SING N N 42 2CY C23 H23 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 2CY SMILES ACDLabs 11.02 "Fc3cccc(OCCCOc2c1c(nc(nc1N)N)ccc2)c3" 2CY SMILES_CANONICAL CACTVS 3.352 "Nc1nc(N)c2c(OCCCOc3cccc(F)c3)cccc2n1" 2CY SMILES CACTVS 3.352 "Nc1nc(N)c2c(OCCCOc3cccc(F)c3)cccc2n1" 2CY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)F)OCCCOc2cccc3c2c(nc(n3)N)N" 2CY SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)F)OCCCOc2cccc3c2c(nc(n3)N)N" 2CY InChI InChI 1.03 "InChI=1S/C17H17FN4O2/c18-11-4-1-5-12(10-11)23-8-3-9-24-14-7-2-6-13-15(14)16(19)22-17(20)21-13/h1-2,4-7,10H,3,8-9H2,(H4,19,20,21,22)" 2CY InChIKey InChI 1.03 WYNJMQXBACXTGZ-UHFFFAOYSA-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 2CY "SYSTEMATIC NAME" ACDLabs 11.02 "5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine" 2CY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CY "Create component" 2009-08-25 RCSB 2CY "Modify aromatic_flag" 2011-06-04 RCSB 2CY "Modify descriptor" 2011-06-04 RCSB #