data_A55 # _chem_comp.id A55 _chem_comp.name "N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-05 _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 320.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A55 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 A55 C2 C2 C 0 1 Y N N 126.227 111.169 93.944 -5.344 -1.382 0.474 C2 A55 1 A55 C1 C1 C 0 1 Y N N 125.246 111.973 94.581 -5.668 -0.035 0.462 C1 A55 2 A55 C6 C6 C 0 1 Y N N 125.246 113.372 94.396 -4.710 0.909 0.138 C6 A55 3 A55 C5 C5 C 0 1 Y N N 126.210 113.981 93.564 -3.418 0.497 -0.172 C5 A55 4 A55 C4 C4 C 0 1 Y N N 127.174 113.163 92.932 -3.090 -0.869 -0.170 C4 A55 5 A55 C3 C3 C 0 1 Y N N 127.196 111.788 93.120 -4.065 -1.802 0.161 C3 A55 6 A55 F27 F27 F 0 1 N N N 128.152 111.083 92.508 -3.763 -3.119 0.178 F27 A55 7 A55 N7 N7 N 0 1 N N N 128.098 113.764 92.121 -1.801 -1.268 -0.495 N7 A55 8 A55 C8 C8 C 0 1 N N R 127.633 114.904 91.354 -0.856 -0.306 0.068 C8 A55 9 A55 N9 N9 N 0 1 N N N 126.976 115.926 92.211 -1.118 1.052 -0.406 N9 A55 10 A55 C10 C10 C 0 1 N N N 126.308 115.480 93.275 -2.357 1.467 -0.522 C10 A55 11 A55 N11 N11 N 0 1 N N N 125.708 116.301 94.115 -2.656 2.745 -0.944 N11 A55 12 A55 C16 C16 C 0 1 N N N 126.700 114.316 90.238 0.564 -0.709 -0.336 C16 A55 13 A55 C17 C17 C 0 1 N N N 125.986 115.370 89.406 1.574 0.181 0.391 C17 A55 14 A55 N18 N18 N 0 1 N N N 126.945 115.941 88.451 2.933 -0.205 0.004 N18 A55 15 A55 C20 C20 C 0 1 N N N 126.516 116.449 87.245 3.992 0.447 0.524 C20 A55 16 A55 C21 C21 C 0 1 Y N N 127.508 117.037 86.320 5.359 0.058 0.134 C21 A55 17 A55 C23 C23 C 0 1 Y N N 128.963 116.713 86.317 6.619 0.660 0.595 C23 A55 18 A55 C24 C24 C 0 1 Y N N 129.470 117.479 85.332 7.599 -0.019 -0.021 C24 A55 19 A55 O25 O25 O 0 1 Y N N 128.562 118.272 84.672 7.054 -0.959 -0.810 O25 A55 20 A55 C26 C26 C 0 1 Y N N 127.388 117.949 85.329 5.720 -0.931 -0.733 C26 A55 21 A55 O22 O22 O 0 1 N N N 125.296 116.448 86.893 3.820 1.355 1.314 O22 A55 22 A55 F12 F12 F 0 1 N N N 124.320 114.115 95.013 -5.025 2.222 0.128 F12 A55 23 A55 H2 H2 H 0 1 N N N 126.234 110.098 94.087 -6.099 -2.111 0.731 H2 A55 24 A55 H1 H1 H 0 1 N N N 124.497 111.513 95.209 -6.672 0.279 0.706 H1 A55 25 A55 HN7 HN7 H 0 1 N N N 128.843 114.084 92.706 -1.640 -2.144 -0.021 HN7 A55 26 A55 H8 H8 H 0 1 N N N 128.467 115.455 90.895 -0.934 -0.325 1.155 H8 A55 27 A55 H111 1H11 H 0 0 N N N 125.691 117.299 94.048 -1.941 3.363 -1.163 H111 A55 28 A55 H112 2H11 H 0 0 N N N 125.273 115.754 94.830 -3.581 3.026 -1.025 H112 A55 29 A55 H161 1H16 H 0 0 N N N 125.921 113.730 90.748 0.737 -1.751 -0.066 H161 A55 30 A55 H162 2H16 H 0 0 N N N 127.321 113.712 89.560 0.683 -0.589 -1.413 H162 A55 31 A55 H171 1H17 H 0 0 N N N 125.591 116.161 90.060 1.401 1.223 0.120 H171 A55 32 A55 H172 2H17 H 0 0 N N N 125.148 114.910 88.862 1.454 0.061 1.468 H172 A55 33 A55 H18 H18 H 0 1 N N N 127.919 115.961 88.679 3.070 -0.930 -0.626 H18 A55 34 A55 H23 H23 H 0 1 N N N 129.490 116.022 86.958 6.733 1.476 1.293 H23 A55 35 A55 H24 H24 H 0 1 N N N 130.520 117.471 85.078 8.657 0.164 0.096 H24 A55 36 A55 H26 H26 H 0 1 N N N 126.440 118.395 85.068 5.043 -1.581 -1.267 H26 A55 37 # 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 A55 C2 C1 DOUB Y N 1 A55 C2 C3 SING Y N 2 A55 C2 H2 SING N N 3 A55 C1 C6 SING Y N 4 A55 C1 H1 SING N N 5 A55 C6 C5 DOUB Y N 6 A55 C6 F12 SING N N 7 A55 C5 C4 SING Y N 8 A55 C5 C10 SING N N 9 A55 C4 C3 DOUB Y N 10 A55 C4 N7 SING N N 11 A55 C3 F27 SING N N 12 A55 N7 C8 SING N N 13 A55 N7 HN7 SING N N 14 A55 C8 N9 SING N N 15 A55 C8 C16 SING N N 16 A55 C8 H8 SING N N 17 A55 N9 C10 DOUB N N 18 A55 C10 N11 SING N N 19 A55 N11 H111 SING N N 20 A55 N11 H112 SING N N 21 A55 C16 C17 SING N N 22 A55 C16 H161 SING N N 23 A55 C16 H162 SING N N 24 A55 C17 N18 SING N N 25 A55 C17 H171 SING N N 26 A55 C17 H172 SING N N 27 A55 N18 C20 SING N N 28 A55 N18 H18 SING N N 29 A55 C20 C21 SING N N 30 A55 C20 O22 DOUB N N 31 A55 C21 C23 SING Y N 32 A55 C21 C26 DOUB Y N 33 A55 C23 C24 DOUB Y N 34 A55 C23 H23 SING N N 35 A55 C24 O25 SING Y N 36 A55 C24 H24 SING N N 37 A55 O25 C26 SING Y N 38 A55 C26 H26 SING N N 39 # 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 A55 SMILES ACDLabs 10.04 "O=C(NCCC2N=C(N)c1c(F)ccc(F)c1N2)c3ccoc3" A55 SMILES_CANONICAL CACTVS 3.341 "NC1=N[C@H](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)c13" A55 SMILES CACTVS 3.341 "NC1=N[CH](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)c13" A55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1F)C(=N[C@@H](N2)CCNC(=O)c3ccoc3)N)F" A55 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3ccoc3)N)F" A55 InChI InChI 1.03 "InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1" A55 InChIKey InChI 1.03 BOAUWUUBSXECNL-LLVKDONJSA-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 A55 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide" A55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl]furan-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A55 "Create component" 2005-12-05 RCSB A55 "Modify descriptor" 2011-06-04 RCSB #