data_XX4
# 
_chem_comp.id                                    XX4 
_chem_comp.name                                  3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-31 
_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                        418.531 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XX4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
XX4 C01  C01  C 0 1 N N N 197.917 8.792  21.078 4.820  0.484  1.806  C01  XX4 1  
XX4 N02  N02  N 0 1 N N N 198.307 7.445  20.609 4.731  -0.079 0.457  N02  XX4 2  
XX4 C03  C03  C 0 1 N N N 199.059 6.602  21.431 3.587  0.033  -0.246 C03  XX4 3  
XX4 O04  O04  O 0 1 N N N 199.382 5.500  21.054 3.513  -0.433 -1.363 O04  XX4 4  
XX4 C05  C05  C 0 1 N N N 199.483 7.033  22.800 2.398  0.736  0.357  C05  XX4 5  
XX4 C06  C06  C 0 1 N N N 198.597 6.374  23.874 1.238  0.723  -0.640 C06  XX4 6  
XX4 N07  N07  N 0 1 N N N 197.370 5.767  23.291 0.083  1.407  -0.054 N07  XX4 7  
XX4 C08  C08  C 0 1 N N N 196.136 6.619  23.114 -0.910 0.662  0.735  C08  XX4 8  
XX4 C09  C09  C 0 1 Y N N 195.037 5.877  22.372 -2.280 1.178  0.365  C09  XX4 9  
XX4 C10  C10  C 0 1 Y N N 193.929 6.566  21.892 -3.377 0.383  0.499  C10  XX4 10 
XX4 C11  C11  C 0 1 Y N N 192.893 5.852  21.188 -4.643 0.880  0.162  C11  XX4 11 
XX4 C12  C12  C 0 1 N N N 191.687 6.578  20.675 -5.832 0.024  0.303  C12  XX4 12 
XX4 O13  O13  O 0 1 N N N 190.591 6.272  21.110 -6.897 0.512  0.632  O13  XX4 13 
XX4 C14  C14  C 0 1 Y N N 191.802 7.684  19.653 -5.732 -1.428 0.047  C14  XX4 14 
XX4 C15  C15  C 0 1 Y N N 193.071 8.051  19.097 -6.810 -2.267 0.336  C15  XX4 15 
XX4 C16  C16  C 0 1 Y N N 193.149 9.094  18.146 -6.710 -3.622 0.094  C16  XX4 16 
XX4 C17  C17  C 0 1 Y N N 191.980 9.778  17.739 -5.544 -4.149 -0.434 C17  XX4 17 
XX4 C18  C18  C 0 1 Y N N 190.725 9.427  18.279 -4.472 -3.323 -0.722 C18  XX4 18 
XX4 C19  C19  C 0 1 Y N N 190.628 8.384  19.226 -4.561 -1.966 -0.491 C19  XX4 19 
XX4 C20  C20  C 0 1 Y N N 193.016 4.432  20.988 -4.777 2.192  -0.310 C20  XX4 20 
XX4 C21  C21  C 0 1 Y N N 194.128 3.746  21.474 -3.676 2.986  -0.447 C21  XX4 21 
XX4 C22  C22  C 0 1 Y N N 195.152 4.448  22.170 -2.409 2.488  -0.116 C22  XX4 22 
XX4 N23  N23  N 0 1 N N N 196.232 3.775  22.649 -1.305 3.267  -0.280 N23  XX4 23 
XX4 C24  C24  C 0 1 N N N 197.365 4.394  22.937 -0.093 2.758  -0.226 C24  XX4 24 
XX4 N25  N25  N 0 1 N N N 198.555 3.686  22.902 0.999  3.577  -0.346 N25  XX4 25 
XX4 C26  C26  C 0 1 N N N 197.869 7.010  19.245 5.887  -0.763 -0.129 C26  XX4 26 
XX4 C27  C27  C 0 1 N N N 199.050 6.372  18.450 7.067  0.207  -0.211 C27  XX4 27 
XX4 C28  C28  C 0 1 N N N 198.566 5.826  17.096 8.273  -0.507 -0.823 C28  XX4 28 
XX4 C29  C29  C 0 1 N N N 197.450 4.789  17.327 8.656  -1.703 0.052  C29  XX4 29 
XX4 C30  C30  C 0 1 N N N 196.252 5.482  17.999 7.476  -2.673 0.133  C30  XX4 30 
XX4 C31  C31  C 0 1 N N N 196.679 6.013  19.379 6.269  -1.959 0.745  C31  XX4 31 
XX4 H011 1H01 H 0 0 N N N 197.820 8.786  22.174 5.171  1.515  1.748  H011 XX4 32 
XX4 H012 2H01 H 0 0 N N N 198.687 9.520  20.782 3.837  0.461  2.275  H012 XX4 33 
XX4 H013 3H01 H 0 0 N N N 196.954 9.072  20.627 5.520  -0.104 2.400  H013 XX4 34 
XX4 H051 1H05 H 0 0 N N N 200.529 6.735  22.964 2.098  0.224  1.271  H051 XX4 35 
XX4 H052 2H05 H 0 0 N N N 199.381 8.126  22.876 2.666  1.767  0.590  H052 XX4 36 
XX4 H061 1H06 H 0 0 N N N 199.178 5.583  24.371 1.538  1.236  -1.554 H061 XX4 37 
XX4 H062 2H06 H 0 0 N N N 198.286 7.154  24.585 0.970  -0.307 -0.873 H062 XX4 38 
XX4 H081 1H08 H 0 0 N N N 195.760 6.904  24.107 -0.841 -0.401 0.505  H081 XX4 39 
XX4 H082 2H08 H 0 0 N N N 196.413 7.503  22.521 -0.730 0.822  1.799  H082 XX4 40 
XX4 H10  H10  H 0 1 N N N 193.845 7.632  22.046 -3.271 -0.628 0.863  H10  XX4 41 
XX4 H15  H15  H 0 1 N N N 193.967 7.531  19.404 -7.720 -1.857 0.748  H15  XX4 42 
XX4 H16  H16  H 0 1 N N N 194.106 9.370  17.728 -7.543 -4.272 0.317  H16  XX4 43 
XX4 H17  H17  H 0 1 N N N 192.048 10.573 17.011 -5.471 -5.210 -0.621 H17  XX4 44 
XX4 H18  H18  H 0 1 N N N 189.837 9.957  17.968 -3.565 -3.742 -1.133 H18  XX4 45 
XX4 H19  H19  H 0 1 N N N 189.664 8.113  19.630 -3.725 -1.322 -0.721 H19  XX4 46 
XX4 H20  H20  H 0 1 N N N 192.243 3.895  20.459 -5.753 2.576  -0.566 H20  XX4 47 
XX4 H21  H21  H 0 1 N N N 194.213 2.680  21.322 -3.781 3.997  -0.811 H21  XX4 48 
XX4 H251 1H25 H 0 0 N N N 199.314 4.290  23.147 1.893  3.201  -0.309 H251 XX4 49 
XX4 H252 2H25 H 0 0 N N N 198.642 2.718  22.668 0.879  4.531  -0.467 H252 XX4 50 
XX4 H26  H26  H 0 1 N N N 197.536 7.892  18.678 5.633  -1.112 -1.130 H26  XX4 51 
XX4 H271 1H27 H 0 0 N N N 199.819 7.139  18.273 6.794  1.059  -0.834 H271 XX4 52 
XX4 H272 2H27 H 0 0 N N N 199.463 5.540  19.039 7.320  0.556  0.790  H272 XX4 53 
XX4 H281 1H28 H 0 0 N N N 198.176 6.654  16.486 8.020  -0.856 -1.824 H281 XX4 54 
XX4 H282 2H28 H 0 0 N N N 199.407 5.348  16.573 9.114  0.184  -0.881 H282 XX4 55 
XX4 H291 1H29 H 0 0 N N N 197.137 4.363  16.363 9.515  -2.212 -0.384 H291 XX4 56 
XX4 H292 2H29 H 0 0 N N N 197.822 3.981  17.974 8.909  -1.354 1.053  H292 XX4 57 
XX4 H301 1H30 H 0 0 N N N 195.913 6.320  17.372 7.222  -3.022 -0.868 H301 XX4 58 
XX4 H302 2H30 H 0 0 N N N 195.430 4.761  18.120 7.748  -3.525 0.757  H302 XX4 59 
XX4 H311 1H31 H 0 0 N N N 196.990 5.166  20.008 6.523  -1.610 1.747  H311 XX4 60 
XX4 H312 2H31 H 0 0 N N N 195.827 6.539  19.834 5.429  -2.650 0.803  H312 XX4 61 
# 
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 
XX4 C01 N02  SING N N 1  
XX4 C01 H011 SING N N 2  
XX4 C01 H012 SING N N 3  
XX4 C01 H013 SING N N 4  
XX4 N02 C26  SING N N 5  
XX4 N02 C03  SING N N 6  
XX4 C03 O04  DOUB N N 7  
XX4 C03 C05  SING N N 8  
XX4 C05 C06  SING N N 9  
XX4 C05 H051 SING N N 10 
XX4 C05 H052 SING N N 11 
XX4 C06 N07  SING N N 12 
XX4 C06 H061 SING N N 13 
XX4 C06 H062 SING N N 14 
XX4 N07 C24  SING N N 15 
XX4 N07 C08  SING N N 16 
XX4 C08 C09  SING N N 17 
XX4 C08 H081 SING N N 18 
XX4 C08 H082 SING N N 19 
XX4 C09 C10  DOUB Y N 20 
XX4 C09 C22  SING Y N 21 
XX4 C10 C11  SING Y N 22 
XX4 C10 H10  SING N N 23 
XX4 C11 C12  SING N N 24 
XX4 C11 C20  DOUB Y N 25 
XX4 C12 C14  SING N N 26 
XX4 C12 O13  DOUB N N 27 
XX4 C14 C15  DOUB Y N 28 
XX4 C14 C19  SING Y N 29 
XX4 C15 C16  SING Y N 30 
XX4 C15 H15  SING N N 31 
XX4 C16 C17  DOUB Y N 32 
XX4 C16 H16  SING N N 33 
XX4 C17 C18  SING Y N 34 
XX4 C17 H17  SING N N 35 
XX4 C18 C19  DOUB Y N 36 
XX4 C18 H18  SING N N 37 
XX4 C19 H19  SING N N 38 
XX4 C20 C21  SING Y N 39 
XX4 C20 H20  SING N N 40 
XX4 C21 C22  DOUB Y N 41 
XX4 C21 H21  SING N N 42 
XX4 C22 N23  SING N N 43 
XX4 N23 C24  DOUB N N 44 
XX4 C24 N25  SING N N 45 
XX4 N25 H251 SING N N 46 
XX4 N25 H252 SING N N 47 
XX4 C26 C27  SING N N 48 
XX4 C26 C31  SING N N 49 
XX4 C26 H26  SING N N 50 
XX4 C27 C28  SING N N 51 
XX4 C27 H271 SING N N 52 
XX4 C27 H272 SING N N 53 
XX4 C28 C29  SING N N 54 
XX4 C28 H281 SING N N 55 
XX4 C28 H282 SING N N 56 
XX4 C29 C30  SING N N 57 
XX4 C29 H291 SING N N 58 
XX4 C29 H292 SING N N 59 
XX4 C30 C31  SING N N 60 
XX4 C30 H301 SING N N 61 
XX4 C30 H302 SING N N 62 
XX4 C31 H311 SING N N 63 
XX4 C31 H312 SING N N 64 
# 
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 
XX4 SMILES           ACDLabs              10.04 O=C(c2ccc1N=C(N(Cc1c2)CCC(=O)N(C)C3CCCCC3)N)c4ccccc4                                                                                                                                      
XX4 InChI            InChI                1.02b InChI=1/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)/f/h26H2 
XX4 InChIKey         InChI                1.02b KTRFBFMYAJOXLG-CKFYMFOVCU                                                                                                                                                                 
XX4 SMILES_CANONICAL CACTVS               3.341 CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4                                                                                                                                        
XX4 SMILES           CACTVS               3.341 CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4                                                                                                                                        
XX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4                                                                                                                                        
XX4 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4                                                                                                                                        
# 
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 
XX4 "SYSTEMATIC NAME" ACDLabs              10.04 3-[2-amino-6-(phenylcarbonyl)quinazolin-3(4H)-yl]-N-cyclohexyl-N-methylpropanamide  
XX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[2-amino-6-(phenylcarbonyl)-4H-quinazolin-3-yl]-N-cyclohexyl-N-methyl-propanamide 
# 
