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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h19H,18H2 
A55 InChIKey         InChI                1.02b BOAUWUUBSXECNL-OERLWMFUDC                                                                                                                                   
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                                                                                                                   
# 
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 
# 
