data_DA7
# 
_chem_comp.id                                    DA7 
_chem_comp.name                                  5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-13 
_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                        326.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DA7 
_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        1DL8 
_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 
DA7 C8   C8   C 0 1 Y N N 9.021  -13.845 22.131 0.433  -0.059 -4.956 C8   DA7 1  
DA7 C7   C7   C 0 1 Y N N 8.408  -13.508 23.333 1.766  -0.027 -5.226 C7   DA7 2  
DA7 C6   C6   C 0 1 Y N N 7.174  -12.877 23.329 2.704  0.028  -4.195 C6   DA7 3  
DA7 C5   C5   C 0 1 Y N N 6.602  -12.452 22.132 2.314  0.052  -2.891 C5   DA7 4  
DA7 F    F    F 0 1 N N N 5.346  -11.852 22.172 3.239  0.107  -1.908 F    DA7 5  
DA7 N10  N10  N 0 1 Y N N 6.566  -12.483 19.813 0.545  0.043  -1.295 N10  DA7 6  
DA7 C4   C4   C 0 1 Y N N 6.299  -12.292 17.472 -1.141 0.039  0.448  C4   DA7 7  
DA7 C3   C3   C 0 1 Y N N 6.840  -12.550 16.202 -2.496 0.007  0.755  C3   DA7 8  
DA7 C2   C2   C 0 1 Y N N 8.038  -13.211 16.059 -3.449 -0.048 -0.251 C2   DA7 9  
DA7 C1   C1   C 0 1 Y N N 8.762  -13.630 17.150 -3.100 -0.073 -1.568 C1   DA7 10 
DA7 C13  C13  C 0 1 Y N N 8.447  -13.477 20.894 -0.008 -0.036 -3.622 C13  DA7 11 
DA7 C14  C14  C 0 1 Y N N 7.168  -12.835 20.917 0.940  0.021  -2.569 C14  DA7 12 
DA7 C12  C12  C 0 1 Y N N 7.092  -12.671 18.613 -0.737 0.019  -0.960 C12  DA7 13 
DA7 C11  C11  C 0 1 Y N N 8.308  -13.429 18.464 -1.751 -0.043 -1.953 C11  DA7 14 
DA7 C9   C9   C 0 1 Y N N 8.985  -13.872 19.635 -1.383 -0.069 -3.314 C9   DA7 15 
DA7 N9   N9   N 0 1 N N N 10.204 -14.460 19.647 -2.335 -0.124 -4.307 N9   DA7 16 
DA7 C15  C15  C 0 1 N N N 4.973  -11.506 17.651 -0.132 0.099  1.517  C15  DA7 17 
DA7 O15  O15  O 0 1 N N N 4.446  -11.452 18.775 1.050  0.127  1.236  O15  DA7 18 
DA7 N16  N16  N 0 1 N N N 4.388  -10.838 16.626 -0.518 0.122  2.808  N16  DA7 19 
DA7 C17  C17  C 0 1 N N N 3.098  -10.139 16.766 0.486  0.182  3.873  C17  DA7 20 
DA7 C18  C18  C 0 1 N N N 3.232  -8.620  16.917 -0.212 0.197  5.234  C18  DA7 21 
DA7 N19  N19  N 0 1 N N N 4.180  -7.949  15.964 0.795  0.257  6.301  N19  DA7 22 
DA7 C20  C20  C 0 1 N N N 3.567  -7.709  14.628 0.062  0.269  7.574  C20  DA7 23 
DA7 C21  C21  C 0 1 N N N 4.763  -6.692  16.520 1.536  -1.010 6.253  C21  DA7 24 
DA7 H8   H8   H 0 1 N N N 9.969  -14.408 22.159 -0.282 -0.103 -5.764 H8   DA7 25 
DA7 H7   H7   H 0 1 N N N 8.901  -13.741 24.291 2.103  -0.045 -6.252 H7   DA7 26 
DA7 H6   H6   H 0 1 N N N 6.644  -12.712 24.282 3.757  0.052  -4.435 H6   DA7 27 
DA7 H3   H3   H 0 1 N N N 6.309  -12.224 15.291 -2.810 0.025  1.788  H3   DA7 28 
DA7 H2   H2   H 0 1 N N N 8.427  -13.409 15.046 -4.495 -0.073 0.015  H2   DA7 29 
DA7 H1   H1   H 0 1 N N N 9.724  -14.136 16.967 -3.870 -0.117 -2.324 H1   DA7 30 
DA7 HN91 1HN9 H 0 0 N N N 10.589 -14.742 18.745 -2.063 -0.141 -5.238 HN91 DA7 31 
DA7 HN92 2HN9 H 0 0 N N N 10.189 -15.261 20.277 -3.276 -0.146 -4.076 HN92 DA7 32 
DA7 H16  H16  H 0 1 N N N 4.915  -10.861 15.753 -1.461 0.100  3.033  H16  DA7 33 
DA7 H171 1H17 H 0 0 N N N 2.420  -10.391 15.917 1.082  1.087  3.760  H171 DA7 34 
DA7 H172 2H17 H 0 0 N N N 2.508  -10.567 17.609 1.136  -0.690 3.808  H172 DA7 35 
DA7 H181 1H18 H 0 0 N N N 2.226  -8.141  16.852 -0.808 -0.707 5.347  H181 DA7 36 
DA7 H182 2H18 H 0 0 N N N 3.506  -8.365  17.967 -0.861 1.070  5.298  H182 DA7 37 
DA7 H201 1H20 H 0 0 N N N 4.270  -7.211  13.920 0.770  0.313  8.401  H201 DA7 38 
DA7 H202 2H20 H 0 0 N N N 3.163  -8.654  14.195 -0.591 1.141  7.608  H202 DA7 39 
DA7 H203 3H20 H 0 0 N N N 2.615  -7.134  14.719 -0.537 -0.636 7.657  H203 DA7 40 
DA7 H211 1H21 H 0 0 N N N 5.466  -6.194  15.812 2.099  -1.067 5.322  H211 DA7 41 
DA7 H212 2H21 H 0 0 N N N 3.961  -5.989  16.847 2.223  -1.061 7.097  H212 DA7 42 
DA7 H213 3H21 H 0 0 N N N 5.251  -6.879  17.504 0.834  -1.843 6.305  H213 DA7 43 
# 
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 
DA7 C8  C7   DOUB Y N 1  
DA7 C8  C13  SING Y N 2  
DA7 C8  H8   SING N N 3  
DA7 C7  C6   SING Y N 4  
DA7 C7  H7   SING N N 5  
DA7 C6  C5   DOUB Y N 6  
DA7 C6  H6   SING N N 7  
DA7 C5  F    SING N N 8  
DA7 C5  C14  SING Y N 9  
DA7 N10 C14  DOUB Y N 10 
DA7 N10 C12  SING Y N 11 
DA7 C4  C3   DOUB Y N 12 
DA7 C4  C12  SING Y N 13 
DA7 C4  C15  SING N N 14 
DA7 C3  C2   SING Y N 15 
DA7 C3  H3   SING N N 16 
DA7 C2  C1   DOUB Y N 17 
DA7 C2  H2   SING N N 18 
DA7 C1  C11  SING Y N 19 
DA7 C1  H1   SING N N 20 
DA7 C13 C14  SING Y N 21 
DA7 C13 C9   DOUB Y N 22 
DA7 C12 C11  DOUB Y N 23 
DA7 C11 C9   SING Y N 24 
DA7 C9  N9   SING N N 25 
DA7 N9  HN91 SING N N 26 
DA7 N9  HN92 SING N N 27 
DA7 C15 O15  DOUB N N 28 
DA7 C15 N16  SING N N 29 
DA7 N16 C17  SING N N 30 
DA7 N16 H16  SING N N 31 
DA7 C17 C18  SING N N 32 
DA7 C17 H171 SING N N 33 
DA7 C17 H172 SING N N 34 
DA7 C18 N19  SING N N 35 
DA7 C18 H181 SING N N 36 
DA7 C18 H182 SING N N 37 
DA7 N19 C20  SING N N 38 
DA7 N19 C21  SING N N 39 
DA7 C20 H201 SING N N 40 
DA7 C20 H202 SING N N 41 
DA7 C20 H203 SING N N 42 
DA7 C21 H211 SING N N 43 
DA7 C21 H212 SING N N 44 
DA7 C21 H213 SING N N 45 
# 
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 
DA7 SMILES           ACDLabs              10.04 O=C(NCCN(C)C)c2c1nc3c(c(c1ccc2)N)cccc3F                                                                                                        
DA7 InChI            InChI                1.02b InChI=1/C18H19FN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/f/h21H,20H2 
DA7 InChIKey         InChI                1.02b QEHXKZSBSOBCGM-YVLNATIJCZ                                                                                                                      
DA7 SMILES_CANONICAL CACTVS               3.341 CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12                                                                                                        
DA7 SMILES           CACTVS               3.341 CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12                                                                                                        
DA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCNC(=O)c1cccc2c1nc3c(c2N)cccc3F                                                                                                          
DA7 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCNC(=O)c1cccc2c1nc3c(c2N)cccc3F                                                                                                          
# 
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 
DA7 "SYSTEMATIC NAME" ACDLabs              10.04 9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide 
DA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-amino-N-(2-dimethylaminoethyl)-5-fluoro-acridine-4-carboxamide  
# 
