data_7IG
# 
_chem_comp.id                                    7IG 
_chem_comp.name                                  5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 F2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-27 
_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                        355.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7IG 
_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        2G24 
_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 
7IG C1   C1   C 0 1 Y N N 27.626 106.063 130.213 4.435  -1.394 0.221  C1   7IG 1  
7IG N1   N1   N 0 1 Y N N 28.167 106.639 131.325 5.759  -1.365 0.127  N1   7IG 2  
7IG C2   C2   C 0 1 Y N N 27.869 107.935 131.521 6.391  -0.242 -0.182 C2   7IG 3  
7IG N2   N2   N 0 1 Y N N 27.100 108.655 130.704 5.739  0.889  -0.409 N2   7IG 4  
7IG C3   C3   C 0 1 Y N N 26.552 108.100 129.593 4.419  0.944  -0.335 C3   7IG 5  
7IG C4   C4   C 0 1 Y N N 26.784 106.744 129.282 3.710  -0.210 -0.007 C4   7IG 6  
7IG N3   N3   N 0 1 N N N 27.941 104.751 130.034 3.779  -2.569 0.545  N3   7IG 7  
7IG N4   N4   N 0 1 N N N 28.356 108.567 132.589 7.772  -0.251 -0.271 N4   7IG 8  
7IG C5   C5   C 0 1 N N N 25.710 109.069 128.800 3.692  2.238  -0.595 C5   7IG 9  
7IG C6   C6   C 0 1 N N N 24.237 109.079 129.214 3.611  3.047  0.701  C6   7IG 10 
7IG C7   C7   C 0 1 Y N N 24.259 104.461 127.656 0.231  -0.341 1.407  C7   7IG 11 
7IG C8   C8   C 0 1 Y N N 24.992 105.228 128.560 1.607  -0.358 1.322  C8   7IG 12 
7IG C9   C9   C 0 1 Y N N 26.120 105.974 128.174 2.230  -0.193 0.086  C9   7IG 13 
7IG C10  C10  C 0 1 Y N N 26.506 105.933 126.808 1.460  -0.005 -1.061 C10  7IG 14 
7IG C11  C11  C 0 1 Y N N 25.758 105.148 125.870 0.084  0.006  -0.972 C11  7IG 15 
7IG C12  C12  C 0 1 Y N N 24.621 104.397 126.283 -0.535 -0.160 0.261  C12  7IG 16 
7IG N5   N5   N 0 1 N N N 23.915 103.631 125.364 -1.929 -0.143 0.350  N5   7IG 17 
7IG C13  C13  C 0 1 Y N N 24.538 99.731  127.201 -6.187 1.184  0.183  C13  7IG 18 
7IG C14  C14  C 0 1 Y N N 24.281 101.034 126.740 -4.843 1.202  -0.153 C14  7IG 19 
7IG C15  C15  C 0 1 Y N N 23.016 101.371 126.156 -4.199 0.027  -0.491 C15  7IG 20 
7IG C16  C16  C 0 1 Y N N 22.035 100.355 126.060 -4.895 -1.166 -0.500 C16  7IG 21 
7IG C17  C17  C 0 1 Y N N 22.319 99.052  126.532 -6.237 -1.188 -0.160 C17  7IG 22 
7IG C18  C18  C 0 1 Y N N 23.568 98.710  127.109 -6.884 -0.012 0.179  C18  7IG 23 
7IG F1   F1   F 0 1 N N N 25.748 99.470  127.742 -6.816 2.332  0.514  F1   7IG 24 
7IG C19  C19  C 0 1 N N N 22.718 102.784 125.646 -2.737 0.049  -0.857 C19  7IG 25 
7IG F2   F2   F 0 1 N N N 21.376 98.112  126.427 -6.917 -2.356 -0.164 F2   7IG 26 
7IG HN31 1HN3 H 0 0 N N N 28.018 104.557 129.056 4.286  -3.380 0.705  HN31 7IG 27 
7IG HN32 2HN3 H 0 0 N N N 28.812 104.553 130.483 2.811  -2.582 0.611  HN32 7IG 28 
7IG HN41 1HN4 H 0 0 N N N 28.478 107.914 133.336 8.249  0.563  -0.496 HN41 7IG 29 
7IG HN42 2HN4 H 0 0 N N N 29.238 108.979 132.359 8.263  -1.072 -0.108 HN42 7IG 30 
7IG H51  1H5  H 0 1 N N N 25.766 108.783 127.739 2.685  2.024  -0.953 H51  7IG 31 
7IG H52  2H5  H 0 1 N N N 26.108 110.077 128.989 4.231  2.812  -1.349 H52  7IG 32 
7IG H61  1H6  H 0 1 N N N 24.164 109.081 130.312 3.001  2.510  1.427  H61  7IG 33 
7IG H62  2H6  H 0 1 N N N 23.750 109.980 128.812 4.614  3.189  1.104  H62  7IG 34 
7IG H63  3H6  H 0 1 N N N 23.738 108.183 128.816 3.161  4.018  0.496  H63  7IG 35 
7IG H7   H7   H 0 1 N N N 23.401 103.906 128.005 -0.252 -0.470 2.364  H7   7IG 36 
7IG H8   H8   H 0 1 N N N 24.682 105.250 129.594 2.202  -0.500 2.213  H8   7IG 37 
7IG H10  H10  H 0 1 N N N 27.366 106.495 126.475 1.941  0.124  -2.019 H10  7IG 38 
7IG H11  H11  H 0 1 N N N 26.062 105.126 124.834 -0.513 0.147  -1.861 H11  7IG 39 
7IG HN5  HN5  H 0 1 N N N 24.593 102.986 125.012 -2.362 -0.258 1.210  HN5  7IG 40 
7IG H14  H14  H 0 1 N N N 25.047 101.791 126.827 -4.299 2.135  -0.150 H14  7IG 41 
7IG H16  H16  H 0 1 N N N 21.070 100.574 125.627 -4.391 -2.084 -0.766 H16  7IG 42 
7IG H18  H18  H 0 1 N N N 23.769 97.710  127.463 -7.931 -0.028 0.442  H18  7IG 43 
7IG H191 1H19 H 0 0 N N N 22.124 103.296 126.418 -2.490 1.009  -1.311 H191 7IG 44 
7IG H192 2H19 H 0 0 N N N 22.199 102.659 124.684 -2.528 -0.753 -1.565 H192 7IG 45 
# 
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 
7IG C1  N1   DOUB Y N 1  
7IG C1  C4   SING Y N 2  
7IG C1  N3   SING N N 3  
7IG N1  C2   SING Y N 4  
7IG C2  N2   DOUB Y N 5  
7IG C2  N4   SING N N 6  
7IG N2  C3   SING Y N 7  
7IG C3  C4   DOUB Y N 8  
7IG C3  C5   SING N N 9  
7IG C4  C9   SING N N 10 
7IG N3  HN31 SING N N 11 
7IG N3  HN32 SING N N 12 
7IG N4  HN41 SING N N 13 
7IG N4  HN42 SING N N 14 
7IG C5  C6   SING N N 15 
7IG C5  H51  SING N N 16 
7IG C5  H52  SING N N 17 
7IG C6  H61  SING N N 18 
7IG C6  H62  SING N N 19 
7IG C6  H63  SING N N 20 
7IG C7  C8   SING Y N 21 
7IG C7  C12  DOUB Y N 22 
7IG C7  H7   SING N N 23 
7IG C8  C9   DOUB Y N 24 
7IG C8  H8   SING N N 25 
7IG C9  C10  SING Y N 26 
7IG C10 C11  DOUB Y N 27 
7IG C10 H10  SING N N 28 
7IG C11 C12  SING Y N 29 
7IG C11 H11  SING N N 30 
7IG C12 N5   SING N N 31 
7IG N5  C19  SING N N 32 
7IG N5  HN5  SING N N 33 
7IG C13 C14  SING Y N 34 
7IG C13 C18  DOUB Y N 35 
7IG C13 F1   SING N N 36 
7IG C14 C15  DOUB Y N 37 
7IG C14 H14  SING N N 38 
7IG C15 C16  SING Y N 39 
7IG C15 C19  SING N N 40 
7IG C16 C17  DOUB Y N 41 
7IG C16 H16  SING N N 42 
7IG C17 C18  SING Y N 43 
7IG C17 F2   SING N N 44 
7IG C18 H18  SING N N 45 
7IG C19 H191 SING N N 46 
7IG C19 H192 SING N N 47 
# 
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 
7IG SMILES           ACDLabs              10.04 Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3                                                                                                        
7IG InChI            InChI                1.02b InChI=1/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)/f/h22-23H2 
7IG InChIKey         InChI                1.02b SRRWXMSVQYQCRX-ZLCQGMFFCZ                                                                                                                         
7IG SMILES_CANONICAL CACTVS               3.341 CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2                                                                                                        
7IG SMILES           CACTVS               3.341 CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2                                                                                                        
7IG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F                                                                                                      
7IG SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)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 
7IG "SYSTEMATIC NAME" ACDLabs              10.04 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine        
7IG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[4-[(3,5-difluorophenyl)methylamino]phenyl]-6-ethyl-pyrimidine-2,4-diamine 
# 
