data_SR2
# 
_chem_comp.id                                    SR2 
_chem_comp.name                                  (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 Br N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        426.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SR2 
_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        2QLQ 
_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 
SR2 C4   C4   C  0 1 Y N N 5.157  3.661  7.727  4.010   0.577  -0.099 C4   SR2 1  
SR2 C3   C3   C  0 1 Y N N 4.265  3.191  8.707  5.313   1.028  -0.006 C3   SR2 2  
SR2 BRR1 BRR1 BR 0 0 N N N 2.764  2.045  8.331  6.726   -0.014 -0.708 BRR1 SR2 3  
SR2 C22  C22  C  0 1 Y N N 4.516  3.580  10.025 5.584   2.243  0.598  C22  SR2 4  
SR2 C21  C21  C  0 1 Y N N 5.584  4.387  10.387 4.554   3.008  1.112  C21  SR2 5  
SR2 C20  C20  C  0 1 Y N N 6.420  4.829  9.364  3.250   2.563  1.023  C20  SR2 6  
SR2 C5   C5   C  0 1 Y N N 6.252  4.485  8.026  2.973   1.344  0.417  C5   SR2 7  
SR2 N1   N1   N  0 1 N N N 7.095  4.956  7.054  1.654   0.891  0.325  N1   SR2 8  
SR2 C6   C6   C  0 1 Y N N 8.431  4.779  6.966  1.384   -0.462 0.380  C6   SR2 9  
SR2 C7   C7   C  0 1 Y N N 9.326  5.503  6.123  0.069   -0.950 0.177  C7   SR2 10 
SR2 C8   C8   C  0 1 Y N N 8.979  6.524  5.240  -1.006  -0.096 -0.087 C8   SR2 11 
SR2 N3   N3   N  0 1 Y N N 8.961  3.816  7.732  2.348   -1.340 0.621  N3   SR2 12 
SR2 C19  C19  C  0 1 Y N N 10.237 3.535  7.720  2.101   -2.639 0.677  C19  SR2 13 
SR2 N2   N2   N  0 1 Y N N 11.089 4.180  6.970  0.905   -3.147 0.501  N2   SR2 14 
SR2 C18  C18  C  0 1 Y N N 10.679 5.157  6.171  -0.144  -2.349 0.247  C18  SR2 15 
SR2 C17  C17  C  0 1 Y N N 11.614 5.802  5.396  -1.433  -2.861 0.049  C17  SR2 16 
SR2 C13  C13  C  0 1 Y N N 11.241 6.797  4.540  -2.467  -2.013 -0.207 C13  SR2 17 
SR2 C9   C9   C  0 1 Y N N 9.930  7.202  4.469  -2.264  -0.632 -0.276 C9   SR2 18 
SR2 N11  N11  N  0 1 N N N 9.643  8.140  3.565  -3.346  0.215  -0.541 N11  SR2 19 
SR2 C10  C10  C  0 1 N N N 8.424  8.064  3.072  -4.564  -0.070 -0.040 C10  SR2 20 
SR2 O61  O61  O  0 1 N N N 7.578  7.408  3.646  -4.742  -1.107 0.571  O61  SR2 21 
SR2 C11  C11  C  0 1 N N N 7.925  8.927  1.914  -5.677  0.871  -0.231 C11  SR2 22 
SR2 C51  C51  C  0 1 N N N 8.616  9.085  0.559  -6.879  0.590  0.264  C51  SR2 23 
SR2 C61  C61  C  0 1 N N N 7.963  10.378 0.080  -8.020  1.555  0.068  C61  SR2 24 
SR2 N63  N63  N  0 1 N N N 7.014  10.160 -1.011 -9.148  0.857  -0.563 N63  SR2 25 
SR2 C65  C65  C  0 1 N N N 6.039  9.107  -0.829 -9.705  -0.163 0.335  C65  SR2 26 
SR2 C67  C67  C  0 1 N N N 6.300  11.358 -1.397 -10.185 1.808  -0.986 C67  SR2 27 
SR2 H4   H4   H  0 1 N N N 4.992  3.375  6.699  3.798   -0.369 -0.575 H4   SR2 28 
SR2 H22  H22  H  0 1 N N N 3.846  3.236  10.799 6.603   2.593  0.670  H22  SR2 29 
SR2 H21  H21  H  0 1 N N N 5.760  4.661  11.417 4.769   3.956  1.584  H21  SR2 30 
SR2 H20  H20  H  0 1 N N N 7.245  5.475  9.624  2.445   3.161  1.425  H20  SR2 31 
SR2 HN1  HN1  H  0 1 N N N 6.672  5.493  6.325  0.929   1.526  0.222  HN1  SR2 32 
SR2 H8   H8   H  0 1 N N N 7.939  6.802  5.147  -0.854  0.971  -0.142 H8   SR2 33 
SR2 H19  H19  H  0 1 N N N 10.600 2.740  8.354  2.922   -3.312 0.876  H19  SR2 34 
SR2 H17  H17  H  0 1 N N N 12.654 5.518  5.466  -1.606  -3.926 0.101  H17  SR2 35 
SR2 H13  H13  H  0 1 N N N 11.982 7.270  3.913  -3.459  -2.414 -0.359 H13  SR2 36 
SR2 HN11 HN11 H  0 0 N N N 10.298 8.842  3.285  -3.219  1.008  -1.086 HN11 SR2 37 
SR2 H111 1H11 H  0 0 N N N 7.005  9.472  2.066  -5.518  1.792  -0.774 H111 SR2 38 
SR2 H511 1H51 H  0 0 N N N 9.355  8.460  0.079  -7.037  -0.330 0.806  H511 SR2 39 
SR2 H611 1H61 H  0 0 N N N 8.753  11.055 -0.277 -8.331  1.950  1.034  H611 SR2 40 
SR2 H612 2H61 H  0 0 N N N 7.406  10.805 0.927  -7.695  2.375  -0.573 H612 SR2 41 
SR2 H651 1H65 H  0 0 N N N 5.792  8.663  -1.805 -10.055 0.311  1.251  H651 SR2 42 
SR2 H652 2H65 H  0 0 N N N 6.456  8.332  -0.169 -10.538 -0.664 -0.157 H652 SR2 43 
SR2 H653 3H65 H  0 0 N N N 5.128  9.525  -0.375 -8.933  -0.894 0.577  H653 SR2 44 
SR2 H671 1H67 H  0 0 N N N 6.119  11.980 -0.508 -10.553 2.354  -0.117 H671 SR2 45 
SR2 H672 2H67 H  0 0 N N N 6.900  11.924 -2.124 -9.763  2.511  -1.704 H672 SR2 46 
SR2 H673 3H67 H  0 0 N N N 5.338  11.080 -1.852 -11.009 1.265  -1.450 H673 SR2 47 
# 
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 
SR2 C67  N63  SING Y N 1  
SR2 N63  C65  SING Y N 2  
SR2 N63  C61  SING N N 3  
SR2 C61  C51  SING Y N 4  
SR2 C51  C11  DOUB N N 5  
SR2 C11  C10  SING Y N 6  
SR2 C10  N11  SING N N 7  
SR2 C10  O61  DOUB N N 8  
SR2 N11  C9   SING Y N 9  
SR2 C9   C13  DOUB N N 10 
SR2 C9   C8   SING Y N 11 
SR2 C13  C17  SING N N 12 
SR2 C8   C7   DOUB N N 13 
SR2 C17  C18  DOUB N N 14 
SR2 C7   C18  SING Y N 15 
SR2 C7   C6   SING Y N 16 
SR2 C18  N2   SING Y N 17 
SR2 C6   N1   SING Y N 18 
SR2 C6   N3   DOUB N N 19 
SR2 N2   C19  DOUB Y N 20 
SR2 N1   C5   SING N N 21 
SR2 C19  N3   SING Y N 22 
SR2 C4   C5   DOUB Y N 23 
SR2 C4   C3   SING Y N 24 
SR2 C5   C20  SING N N 25 
SR2 BRR1 C3   SING Y N 26 
SR2 C3   C22  DOUB N N 27 
SR2 C20  C21  DOUB Y N 28 
SR2 C22  C21  SING Y N 29 
SR2 C4   H4   SING N N 30 
SR2 C22  H22  SING N N 31 
SR2 C21  H21  SING N N 32 
SR2 C20  H20  SING N N 33 
SR2 N1   HN1  SING N N 34 
SR2 C8   H8   SING N N 35 
SR2 C19  H19  SING N E 36 
SR2 C17  H17  SING N N 37 
SR2 C13  H13  SING N N 38 
SR2 N11  HN11 SING N N 39 
SR2 C11  H111 SING N N 40 
SR2 C51  H511 SING N N 41 
SR2 C61  H611 SING N N 42 
SR2 C61  H612 SING N N 43 
SR2 C65  H651 SING N N 44 
SR2 C65  H652 SING N N 45 
SR2 C65  H653 SING N N 46 
SR2 C67  H671 SING N N 47 
SR2 C67  H672 SING N N 48 
SR2 C67  H673 SING N N 49 
# 
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 
SR2 SMILES           ACDLabs              10.04 Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C                                                                                                                     
SR2 InChI            InChI                1.02b InChI=1/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+/f/h24-25H 
SR2 InChIKey         InChI                1.02b ZCIXBBSRVLSRJQ-WGJIEQICDQ                                                                                                                                          
SR2 SMILES_CANONICAL CACTVS               3.341 CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1                                                                                                                     
SR2 SMILES           CACTVS               3.341 CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1                                                                                                                       
SR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CC=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br                                                                                                                     
SR2 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CC=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br                                                                                                                     
# 
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 
SR2 "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide 
SR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]-4-dimethylamino-but-2-enamide       
# 
