data_A2T
# 
_chem_comp.id                                    A2T 
_chem_comp.name                                  N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H48 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-02 
_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                        540.782 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A2T 
_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        2IGY 
_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 
A2T O22  O22  O 0 1 N N N 44.917 0.354   -13.781 2.736  0.634  -1.391  O22  A2T 1  
A2T C20  C20  C 0 1 N N N 43.865 -0.159  -13.468 2.046  0.319  -2.359  C20  A2T 2  
A2T C23  C23  C 0 1 Y N N 42.607 0.399   -14.077 2.237  1.116  -3.582  C23  A2T 3  
A2T C27  C27  C 0 1 Y N N 42.004 1.512   -13.487 1.453  2.241  -3.790  C27  A2T 4  
A2T C31  C31  C 0 1 Y N N 40.826 2.031   -14.031 1.635  2.997  -4.948  C31  A2T 5  
A2T C33  C33  C 0 1 Y N N 40.256 1.449   -15.169 2.598  2.619  -5.883  C33  A2T 6  
A2T C35  C35  C 0 1 N N N 38.996 2.034   -15.760 2.792  3.427  -7.121  C35  A2T 7  
A2T C37  C37  C 0 1 N N N 37.767 1.471   -15.056 1.918  2.973  -8.298  C37  A2T 8  
A2T C39  C39  C 0 1 N N N 36.575 2.298   -15.503 2.180  3.763  -9.584  C39  A2T 9  
A2T C42  C42  C 0 1 N N N 35.397 1.415   -15.858 1.304  3.258  -10.732 C42  A2T 10 
A2T C43  C43  C 0 1 N N N 34.108 2.061   -15.399 1.588  4.012  -12.021 C43  A2T 11 
A2T C30  C30  C 0 1 Y N N 40.861 0.346   -15.768 3.380  1.485  -5.661  C30  A2T 12 
A2T C26  C26  C 0 1 Y N N 42.044 -0.172  -15.223 3.198  0.729  -4.503  C26  A2T 13 
A2T N19  N19  N 0 1 N N N 43.856 -1.164  -12.577 1.121  -0.737 -2.380  N19  A2T 14 
A2T C21  C21  C 0 1 N N N 45.179 -1.673  -12.173 0.929  -1.544 -1.200  C21  A2T 15 
A2T C25  C25  C 0 1 N N N 45.306 -3.172  -12.449 0.422  -0.698 -0.031  C25  A2T 16 
A2T C29  C29  C 0 1 N N N 46.750 -3.537  -12.168 0.317  -1.528 1.249   C29  A2T 17 
A2T N32  N32  N 0 1 N N N 46.984 -3.264  -10.753 1.603  -2.157 1.580   N32  A2T 18 
A2T C34  C34  C 0 1 N N N 48.291 -3.843  -10.485 1.499  -2.905 2.833   C34  A2T 19 
A2T C36  C36  C 0 1 N N N 48.772 -3.350  -9.131  1.098  -2.019 4.011   C36  A2T 20 
A2T C38  C38  C 0 1 N N N 49.966 -4.178  -8.689  0.999  -2.743 5.368   C38  A2T 21 
A2T C41  C41  C 0 1 N N N 49.894 -4.446  -7.185  2.343  -3.394 5.705   C41  A2T 22 
A2T C40  C40  C 0 1 N N N 51.268 -3.495  -9.109  -0.105 -3.801 5.387   C40  A2T 23 
A2T C28  C28  C 0 1 N N N 46.918 -1.825  -10.434 2.059  -3.036 0.494   C28  A2T 24 
A2T C24  C24  C 0 1 N N N 45.475 -1.389  -10.690 2.224  -2.258 -0.812  C24  A2T 25 
A2T C18  C18  C 0 1 N N N 42.695 -1.778  -11.932 0.306  -1.096 -3.545  C18  A2T 26 
A2T C17  C17  C 0 1 Y N N 42.212 -3.041  -12.618 -1.163 -1.000 -3.254  C17  A2T 27 
A2T C15  C15  C 0 1 Y N N 41.579 -4.035  -11.859 -1.832 0.197  -3.480  C15  A2T 28 
A2T C13  C13  C 0 1 Y N N 41.127 -5.205  -12.478 -3.197 0.287  -3.210  C13  A2T 29 
A2T C16  C16  C 0 1 Y N N 42.393 -3.238  -13.990 -1.841 -2.110 -2.763  C16  A2T 30 
A2T C14  C14  C 0 1 Y N N 41.947 -4.400  -14.604 -3.206 -2.021 -2.493  C14  A2T 31 
A2T C12  C12  C 0 1 Y N N 41.309 -5.385  -13.856 -3.885 -0.822 -2.716  C12  A2T 32 
A2T N44  N44  N 0 1 N N N 40.862 -6.558  -14.495 -5.265 -0.732 -2.443  N44  A2T 33 
A2T C45  C45  C 0 1 N N N 39.513 -6.359  -15.016 -6.148 -1.333 -3.456  C45  A2T 34 
A2T C4   C4   C 0 1 Y N N 41.279 -7.900  -14.424 -5.861 -0.346 -1.209  C4   A2T 35 
A2T C2   C2   C 0 1 Y N N 40.891 -8.827  -15.402 -5.204 -0.610 -0.020  C2   A2T 36 
A2T C8   C8   C 0 1 Y N N 42.095 -8.328  -13.368 -7.091 0.288  -1.212  C8   A2T 37 
A2T C9   C9   C 0 1 Y N N 42.505 -9.663  -13.298 -7.628 0.643  0.015   C9   A2T 38 
A2T N6   N6   N 0 1 Y N N 42.109 -10.535 -14.249 -7.025 0.408  1.202   N6   A2T 39 
A2T C3   C3   C 0 1 Y N N 41.323 -10.151 -15.284 -5.826 -0.214 1.153   C3   A2T 40 
A2T H27  H27  H 0 1 N N N 42.446 1.970   -12.614 0.699  2.544  -3.068  H27  A2T 41 
A2T H31  H31  H 0 1 N N N 40.353 2.886   -13.571 1.022  3.878  -5.114  H31  A2T 42 
A2T H351 1H35 H 0 0 N N N 39.013 3.127   -15.637 2.611  4.492  -6.914  H351 A2T 43 
A2T H352 2H35 H 0 0 N N N 38.947 1.772   -16.827 3.849  3.356  -7.420  H352 A2T 44 
A2T H371 1H37 H 0 0 N N N 37.622 0.416   -15.330 0.856  3.047  -8.032  H371 A2T 45 
A2T H372 2H37 H 0 0 N N N 37.887 1.520   -13.964 2.122  1.912  -8.488  H372 A2T 46 
A2T H391 1H39 H 0 0 N N N 36.860 2.884   -16.389 1.978  4.827  -9.420  H391 A2T 47 
A2T H392 2H39 H 0 0 N N N 36.279 2.959   -14.675 3.237  3.672  -9.862  H392 A2T 48 
A2T H421 1H42 H 0 0 N N N 35.364 1.274   -16.948 0.246  3.376  -10.471 H421 A2T 49 
A2T H422 2H42 H 0 0 N N N 35.511 0.442   -15.358 1.482  2.189  -10.894 H422 A2T 50 
A2T H431 1H43 H 0 0 N N N 34.143 2.218   -14.311 2.632  3.889  -12.326 H431 A2T 51 
A2T H432 2H43 H 0 0 N N N 33.983 3.030   -15.905 0.951  3.635  -12.828 H432 A2T 52 
A2T H433 3H43 H 0 0 N N N 33.261 1.405   -15.648 1.388  5.082  -11.903 H433 A2T 53 
A2T H30  H30  H 0 1 N N N 40.422 -0.106  -16.645 4.132  1.183  -6.384  H30  A2T 54 
A2T H26  H26  H 0 1 N N N 42.524 -1.018  -15.691 3.812  -0.153 -4.340  H26  A2T 55 
A2T H21  H21  H 0 1 N N N 45.922 -1.136  -12.781 0.169  -2.290 -1.462  H21  A2T 56 
A2T H251 1H25 H 0 0 N N N 44.630 -3.743  -11.796 -0.558 -0.271 -0.275  H251 A2T 57 
A2T H252 2H25 H 0 0 N N N 45.030 -3.410  -13.487 1.097  0.152  0.137   H252 A2T 58 
A2T H291 1H29 H 0 0 N N N 46.927 -4.600  -12.388 0.012  -0.863 2.067   H291 A2T 59 
A2T H292 2H29 H 0 0 N N N 47.435 -2.953  -12.801 -0.470 -2.286 1.136   H292 A2T 60 
A2T H341 1H34 H 0 0 N N N 48.217 -4.940  -10.476 2.482  -3.346 3.023   H341 A2T 61 
A2T H342 2H34 H 0 0 N N N 49.002 -3.542  -11.268 0.793  -3.726 2.680   H342 A2T 62 
A2T H361 1H36 H 0 0 N N N 49.066 -2.293  -9.208  0.127  -1.558 3.785   H361 A2T 63 
A2T H362 2H36 H 0 0 N N N 47.962 -3.450  -8.394  1.822  -1.198 4.089   H362 A2T 64 
A2T H38  H38  H 0 1 N N N 49.944 -5.157  -9.190  0.782  -2.008 6.152   H38  A2T 65 
A2T H411 1H41 H 0 0 N N N 49.877 -5.531  -7.006  2.616  -4.151 4.962   H411 A2T 66 
A2T H412 2H41 H 0 0 N N N 50.774 -4.007  -6.692  3.141  -2.646 5.736   H412 A2T 67 
A2T H413 3H41 H 0 0 N N N 48.979 -3.992  -6.775  2.305  -3.881 6.685   H413 A2T 68 
A2T H401 1H40 H 0 0 N N N 51.262 -3.331  -10.197 -1.095 -3.346 5.280   H401 A2T 69 
A2T H402 2H40 H 0 0 N N N 51.357 -2.528  -8.593  -0.103 -4.348 6.336   H402 A2T 70 
A2T H403 3H40 H 0 0 N N N 52.121 -4.135  -8.839  0.027  -4.528 4.578   H403 A2T 71 
A2T H281 1H28 H 0 0 N N N 47.192 -1.651  -9.383  1.357  -3.867 0.345   H281 A2T 72 
A2T H282 2H28 H 0 0 N N N 47.622 -1.249  -11.053 3.030  -3.473 0.760   H282 A2T 73 
A2T H241 1H24 H 0 0 N N N 45.355 -0.317  -10.475 3.037  -1.528 -0.705  H241 A2T 74 
A2T H242 2H24 H 0 0 N N N 44.778 -1.937  -10.039 2.528  -2.944 -1.613  H242 A2T 75 
A2T H181 1H18 H 0 0 N N N 41.872 -1.048  -11.943 0.575  -2.115 -3.843  H181 A2T 76 
A2T H182 2H18 H 0 0 N N N 43.002 -2.060  -10.914 0.589  -0.431 -4.368  H182 A2T 77 
A2T H15  H15  H 0 1 N N N 41.440 -3.898  -10.797 -1.304 1.067  -3.863  H15  A2T 78 
A2T H13  H13  H 0 1 N N N 40.637 -5.970  -11.894 -3.715 1.226  -3.388  H13  A2T 79 
A2T H16  H16  H 0 1 N N N 42.885 -2.478  -14.579 -1.320 -3.047 -2.586  H16  A2T 80 
A2T H14  H14  H 0 1 N N N 42.095 -4.540  -15.665 -3.732 -2.891 -2.109  H14  A2T 81 
A2T H451 1H45 H 0 0 N N N 38.800 -6.309  -14.180 -7.033 -1.759 -2.978  H451 A2T 82 
A2T H452 2H45 H 0 0 N N N 39.475 -5.419  -15.586 -5.621 -2.127 -3.993  H452 A2T 83 
A2T H453 3H45 H 0 0 N N N 39.247 -7.199  -15.674 -6.467 -0.575 -4.177  H453 A2T 84 
A2T H2   H2   H 0 1 N N N 40.270 -8.523  -16.231 -4.239 -1.105 0.007   H2   A2T 85 
A2T H8   H8   H 0 1 N N N 42.407 -7.627  -12.608 -7.625 0.505  -2.130  H8   A2T 86 
A2T H9   H9   H 0 1 N N N 43.136 -9.995  -12.487 -8.589 1.143  0.076   H9   A2T 87 
A2T H3   H3   H 0 1 N N N 41.027 -10.877 -16.027 -5.359 -0.394 2.116   H3   A2T 88 
# 
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 
A2T O22 C20  DOUB N N 1  
A2T C20 C23  SING N N 2  
A2T C20 N19  SING N N 3  
A2T C23 C26  SING Y N 4  
A2T C23 C27  DOUB Y N 5  
A2T C27 C31  SING Y N 6  
A2T C27 H27  SING N N 7  
A2T C31 C33  DOUB Y N 8  
A2T C31 H31  SING N N 9  
A2T C33 C30  SING Y N 10 
A2T C33 C35  SING N N 11 
A2T C35 C37  SING N N 12 
A2T C35 H351 SING N N 13 
A2T C35 H352 SING N N 14 
A2T C37 C39  SING N N 15 
A2T C37 H371 SING N N 16 
A2T C37 H372 SING N N 17 
A2T C39 C42  SING N N 18 
A2T C39 H391 SING N N 19 
A2T C39 H392 SING N N 20 
A2T C42 C43  SING N N 21 
A2T C42 H421 SING N N 22 
A2T C42 H422 SING N N 23 
A2T C43 H431 SING N N 24 
A2T C43 H432 SING N N 25 
A2T C43 H433 SING N N 26 
A2T C30 C26  DOUB Y N 27 
A2T C30 H30  SING N N 28 
A2T C26 H26  SING N N 29 
A2T N19 C21  SING N N 30 
A2T N19 C18  SING N N 31 
A2T C21 C25  SING N N 32 
A2T C21 C24  SING N N 33 
A2T C21 H21  SING N N 34 
A2T C25 C29  SING N N 35 
A2T C25 H251 SING N N 36 
A2T C25 H252 SING N N 37 
A2T C29 N32  SING N N 38 
A2T C29 H291 SING N N 39 
A2T C29 H292 SING N N 40 
A2T N32 C34  SING N N 41 
A2T N32 C28  SING N N 42 
A2T C34 C36  SING N N 43 
A2T C34 H341 SING N N 44 
A2T C34 H342 SING N N 45 
A2T C36 C38  SING N N 46 
A2T C36 H361 SING N N 47 
A2T C36 H362 SING N N 48 
A2T C38 C40  SING N N 49 
A2T C38 C41  SING N N 50 
A2T C38 H38  SING N N 51 
A2T C41 H411 SING N N 52 
A2T C41 H412 SING N N 53 
A2T C41 H413 SING N N 54 
A2T C40 H401 SING N N 55 
A2T C40 H402 SING N N 56 
A2T C40 H403 SING N N 57 
A2T C28 C24  SING N N 58 
A2T C28 H281 SING N N 59 
A2T C28 H282 SING N N 60 
A2T C24 H241 SING N N 61 
A2T C24 H242 SING N N 62 
A2T C18 C17  SING N N 63 
A2T C18 H181 SING N N 64 
A2T C18 H182 SING N N 65 
A2T C17 C16  SING Y N 66 
A2T C17 C15  DOUB Y N 67 
A2T C15 C13  SING Y N 68 
A2T C15 H15  SING N N 69 
A2T C13 C12  DOUB Y N 70 
A2T C13 H13  SING N N 71 
A2T C16 C14  DOUB Y N 72 
A2T C16 H16  SING N N 73 
A2T C14 C12  SING Y N 74 
A2T C14 H14  SING N N 75 
A2T C12 N44  SING N N 76 
A2T N44 C45  SING N N 77 
A2T N44 C4   SING N N 78 
A2T C45 H451 SING N N 79 
A2T C45 H452 SING N N 80 
A2T C45 H453 SING N N 81 
A2T C4  C2   SING Y N 82 
A2T C4  C8   DOUB Y N 83 
A2T C2  C3   DOUB Y N 84 
A2T C2  H2   SING N N 85 
A2T C8  C9   SING Y N 86 
A2T C8  H8   SING N N 87 
A2T C9  N6   DOUB Y N 88 
A2T C9  H9   SING N N 89 
A2T N6  C3   SING Y N 90 
A2T C3  H3   SING N N 91 
# 
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 
A2T SMILES           ACDLabs              10.04 O=C(c1ccc(cc1)CCCCC)N(C2CCN(CCC(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4                                                                                                                          
A2T InChI            InChI                1.02b InChI=1/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3 
A2T InChIKey         InChI                1.02b WRFRQUOWNCJODU-UHFFFAOYAJ                                                                                                                                                                
A2T SMILES_CANONICAL CACTVS               3.341 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4                                                                                                                          
A2T SMILES           CACTVS               3.341 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4                                                                                                                          
A2T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4)CCC(C)C                                                                                                                          
A2T SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4)CCC(C)C                                                                                                                          
# 
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 
A2T "SYSTEMATIC NAME" ACDLabs              10.04 N-[1-(3-methylbutyl)piperidin-4-yl]-N-{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide          
A2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(methyl-pyridin-4-yl-amino)phenyl]methyl]-4-pentyl-benzamide 
# 
