data_P40
# 
_chem_comp.id                                    P40 
_chem_comp.name                                  N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)amino)-6-quinazolinyl)benzamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-16 
_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                        431.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P40 
_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        3DT1 
_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 
P40 C1   C1   C 0 1 N N N 26.157 7.653  31.885 -5.239  0.112  -0.056 C1   P40 1  
P40 C2   C2   C 0 1 N N N 27.488 7.113  32.116 -6.662  0.506  0.345  C2   P40 2  
P40 C7   C7   C 0 1 N N N 29.584 10.078 32.477 -9.951  -1.004 -0.701 C7   P40 3  
P40 C8   C8   C 0 1 N N N 29.072 8.917  31.760 -8.998  0.005  -0.054 C8   P40 4  
P40 C9   C9   C 0 1 Y N N 20.631 9.870  28.866 1.068   0.471  -0.424 C9   P40 5  
P40 C10  C10  C 0 1 Y N N 20.094 11.178 29.248 1.941   1.399  0.113  C10  P40 6  
P40 C11  C11  C 0 1 Y N N 20.940 11.965 30.137 1.459   2.473  0.879  C11  P40 7  
P40 C12  C12  C 0 1 Y N N 22.238 11.455 30.575 0.128   2.625  1.110  C12  P40 8  
P40 C13  C13  C 0 1 Y N N 18.873 11.823 28.809 3.400   1.259  -0.121 C13  P40 9  
P40 C14  C14  C 0 1 Y N N 18.944 12.812 27.745 4.030   0.042  0.117  C14  P40 10 
P40 C15  C15  C 0 1 Y N N 17.816 13.631 27.309 5.400   -0.082 -0.106 C15  P40 11 
P40 C16  C16  C 0 1 Y N N 16.531 13.480 27.963 6.131   1.015  -0.567 C16  P40 12 
P40 C19  C19  C 0 1 N N N 17.929 14.591 26.138 6.078   -1.372 0.144  C19  P40 13 
P40 C20  C20  C 0 1 N N N 17.072 16.314 24.757 8.075   -2.768 0.176  C20  P40 14 
P40 C21  C21  C 0 1 N N N 17.093 15.690 23.447 9.367   -3.049 -0.594 C21  P40 15 
P40 C22  C22  C 0 1 N N N 15.937 16.462 23.856 9.421   -2.729 0.902  C22  P40 16 
P40 N29  N29  N 0 1 Y N N 23.788 7.648  29.334 -2.521  -0.105 -0.463 N29  P40 17 
P40 C30  C30  C 0 1 Y N N 22.504 8.074  28.913 -1.245  -0.302 -0.717 C30  P40 18 
P40 N3   N3   N 0 1 N N N 28.371 8.074  32.663 -7.614  -0.464 -0.214 N3   P40 19 
P40 C4   C4   C 0 1 N N N 28.794 7.814  33.993 -7.438  -1.788 0.400  C4   P40 20 
P40 C5   C5   C 0 1 N N N 29.384 9.005  34.586 -8.407  -2.779 -0.251 C5   P40 21 
P40 O6   O6   O 0 1 N N N 30.092 9.685  33.665 -9.744  -2.291 -0.113 O6   P40 22 
P40 C17  C17  C 0 1 Y N N 16.447 12.496 29.031 5.499   2.220  -0.800 C17  P40 23 
P40 C18  C18  C 0 1 Y N N 17.575 11.684 29.449 4.140   2.346  -0.586 C18  P40 24 
P40 C23  C23  C 0 1 N N N 17.282 10.790 30.552 3.457   3.663  -0.850 C23  P40 25 
P40 O24  O24  O 0 1 N N N 18.913 14.555 25.410 5.440   -2.326 0.545  O24  P40 26 
P40 C25  C25  C 0 1 Y N N 21.927 9.349  29.312 -0.307  0.611  -0.197 C25  P40 27 
P40 C26  C26  C 0 1 Y N N 22.787 10.150 30.194 -0.784  1.700  0.579  C26  P40 28 
P40 N27  N27  N 0 1 Y N N 24.066 9.697  30.601 -2.103  1.814  0.783  N27  P40 29 
P40 C28  C28  C 0 1 Y N N 24.592 8.453  30.179 -2.934  0.928  0.270  C28  P40 30 
P40 N31  N31  N 0 1 N N N 25.913 8.129  30.574 -4.289  1.078  0.501  N31  P40 31 
P40 N32  N32  N 0 1 N N N 16.963 15.473 25.894 7.403   -1.490 -0.072 N32  P40 32 
P40 H9   H9   H 0 1 N N N 20.034 9.249  28.214 1.442   -0.351 -1.016 H9   P40 33 
P40 H11  H11  H 0 1 N N N 20.604 12.934 30.475 2.156   3.188  1.291  H11  P40 34 
P40 H12  H12  H 0 1 N N N 22.833 12.082 31.223 -0.227  3.455  1.702  H12  P40 35 
P40 H14  H14  H 0 1 N N N 19.891 12.950 27.245 3.460   -0.803 0.473  H14  P40 36 
P40 H16  H16  H 0 1 N N N 15.676 14.071 27.671 7.193   0.921  -0.740 H16  P40 37 
P40 H17  H17  H 0 1 N N N 15.502 12.364 29.536 6.068   3.066  -1.156 H17  P40 38 
P40 H20  H20  H 0 1 N N N 17.715 17.018 25.307 7.417   -3.613 0.381  H20  P40 39 
P40 H30  H30  H 0 1 N N N 21.929 7.425  28.269 -0.924  -1.144 -1.313 H30  P40 40 
P40 HN31 HN31 H 0 0 N N N 26.446 8.969  30.479 -4.611  1.824  1.031  HN31 P40 41 
P40 HN32 HN32 H 0 0 N N N 16.173 15.542 26.503 7.912   -0.729 -0.392 HN32 P40 42 
P40 H31  H31  H 0 1 N N N 25.434 6.849  32.085 -5.014  -0.882 0.331  H31  P40 43 
P40 H41  H41  H 0 1 N N N 26.060 8.524  32.550 -5.156  0.106  -1.143 H41  P40 44 
P40 H52  H52  H 0 1 N N N 27.407 6.272  32.821 -6.745  0.512  1.431  H52  P40 45 
P40 H62  H62  H 0 1 N N N 27.896 6.793  31.146 -6.886  1.499  -0.043 H62  P40 46 
P40 H74  H74  H 0 1 N N N 27.925 7.506  34.593 -6.414  -2.127 0.248  H74  P40 47 
P40 H84  H84  H 0 1 N N N 29.550 7.015  33.975 -7.647  -1.724 1.468  H84  P40 48 
P40 H95  H95  H 0 1 N N N 28.582 9.650  34.974 -8.164  -2.883 -1.309 H95  P40 49 
P40 H05  H05  H 0 1 N N N 30.056 8.703  35.402 -8.321  -3.748 0.240  H05  P40 50 
P40 H17A H17A H 0 0 N N N 30.374 10.558 31.881 -10.981 -0.689 -0.535 H17A P40 51 
P40 H27  H27  H 0 1 N N N 28.767 10.794 32.647 -9.753  -1.056 -1.772 H27  P40 52 
P40 H38  H38  H 0 1 N N N 28.390 9.249  30.964 -9.112  0.975  -0.538 H38  P40 53 
P40 H48  H48  H 0 1 N N N 29.911 8.361  31.316 -9.231  0.097  1.007  H48  P40 54 
P40 H221 H221 H 0 0 N N N 17.782 15.823 22.600 9.559   -4.078 -0.896 H221 P40 55 
P40 H321 H321 H 0 0 N N N 17.267 14.676 23.059 9.717   -2.282 -1.285 H321 P40 56 
P40 H422 H422 H 0 0 N N N 14.882 16.173 23.972 9.807   -1.753 1.194  H422 P40 57 
P40 H522 H522 H 0 0 N N N 15.359 17.301 23.442 9.650   -3.549 1.583  H522 P40 58 
P40 H623 H623 H 0 0 N N N 17.208 9.758  30.178 3.476   4.270  0.056  H623 P40 59 
P40 H723 H723 H 0 0 N N N 18.088 10.853 31.298 3.977   4.188  -1.650 H723 P40 60 
P40 H823 H823 H 0 0 N N N 16.328 11.081 31.016 2.423   3.483  -1.145 H823 P40 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 
P40 C1  C2   SING N N 1  
P40 C1  N31  SING N N 2  
P40 C1  H31  SING N N 3  
P40 C1  H41  SING N N 4  
P40 C2  N3   SING N N 5  
P40 C2  H52  SING N N 6  
P40 C2  H62  SING N N 7  
P40 C7  C8   SING N N 8  
P40 C7  O6   SING N N 9  
P40 C7  H17A SING N N 10 
P40 C7  H27  SING N N 11 
P40 C8  N3   SING N N 12 
P40 C8  H38  SING N N 13 
P40 C8  H48  SING N N 14 
P40 C9  C10  DOUB Y N 15 
P40 C9  C25  SING Y N 16 
P40 C9  H9   SING N N 17 
P40 C10 C11  SING Y N 18 
P40 C10 C13  SING N N 19 
P40 C11 C12  DOUB Y N 20 
P40 C11 H11  SING N N 21 
P40 C12 C26  SING Y N 22 
P40 C12 H12  SING N N 23 
P40 C13 C14  DOUB Y N 24 
P40 C13 C18  SING Y N 25 
P40 C14 C15  SING Y N 26 
P40 C14 H14  SING N N 27 
P40 C15 C16  DOUB Y N 28 
P40 C15 C19  SING N N 29 
P40 C16 C17  SING Y N 30 
P40 C16 H16  SING N N 31 
P40 C19 O24  DOUB N N 32 
P40 C19 N32  SING N N 33 
P40 C20 C21  SING N N 34 
P40 C20 C22  SING N N 35 
P40 C20 N32  SING N N 36 
P40 C20 H20  SING N N 37 
P40 C21 C22  SING N N 38 
P40 C21 H221 SING N N 39 
P40 C21 H321 SING N N 40 
P40 C22 H422 SING N N 41 
P40 C22 H522 SING N N 42 
P40 N29 C30  DOUB Y N 43 
P40 N29 C28  SING Y N 44 
P40 C30 C25  SING Y N 45 
P40 C30 H30  SING N N 46 
P40 N3  C4   SING N N 47 
P40 C4  C5   SING N N 48 
P40 C4  H74  SING N N 49 
P40 C4  H84  SING N N 50 
P40 C5  O6   SING N N 51 
P40 C5  H95  SING N N 52 
P40 C5  H05  SING N N 53 
P40 C17 C18  DOUB Y N 54 
P40 C17 H17  SING N N 55 
P40 C18 C23  SING N N 56 
P40 C23 H623 SING N N 57 
P40 C23 H723 SING N N 58 
P40 C23 H823 SING N N 59 
P40 C25 C26  DOUB Y N 60 
P40 C26 N27  SING Y N 61 
P40 N27 C28  DOUB Y N 62 
P40 C28 N31  SING N N 63 
P40 N31 HN31 SING N N 64 
P40 N32 HN32 SING N N 65 
# 
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 
P40 SMILES           ACDLabs              10.04 O=C(NC1CC1)c2cc(c(cc2)C)c4ccc3nc(ncc3c4)NCCN5CCOCC5                                                                                                                                       
P40 InChI            InChI                1.02b InChI=1/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)/f/h26,28H 
P40 InChIKey         InChI                1.02b MNEXDVSJIUQQRH-SKKVRFOWCZ                                                                                                                                                                 
P40 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5                                                                                                                                         
P40 SMILES           CACTVS               3.341 Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5                                                                                                                                         
P40 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5                                                                                                                                       
P40 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5                                                                                                                                       
# 
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 
P40 "SYSTEMATIC NAME" ACDLabs              10.04 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide 
P40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide   
# 
