data_A1T
# 
_chem_comp.id                                    A1T 
_chem_comp.name                                  "5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H49 N5 O2" 
_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                        643.860 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1T 
_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        2IGX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A1T O25  O25  O 0 1 N N N 56.870 60.297 13.187 0.824  1.378  -3.332 O25  A1T 1  
A1T C23  C23  C 0 1 N N N 56.989 60.036 11.996 0.708  0.605  -2.382 C23  A1T 2  
A1T C26  C26  C 0 1 Y N N 55.706 59.923 11.228 0.068  1.150  -1.174 C26  A1T 3  
A1T C30  C30  C 0 1 Y N N 55.044 61.099 10.885 -0.344 2.463  -1.156 C30  A1T 4  
A1T C34  C34  C 0 1 Y N N 53.835 61.022 10.197 -0.942 2.927  0.010  C34  A1T 5  
A1T C36  C36  C 0 1 Y N N 53.320 59.758 9.893  -1.101 2.068  1.092  C36  A1T 6  
A1T C38  C38  C 0 1 N N N 52.007 59.658 9.143  -1.737 2.534  2.354  C38  A1T 7  
A1T C40  C40  C 0 1 N N N 52.258 59.621 7.640  -0.744 3.116  3.371  C40  A1T 8  
A1T C43  C43  C 0 1 N N N 50.933 59.429 6.913  -1.405 3.524  4.692  C43  A1T 9  
A1T C46  C46  C 0 1 N N N 51.162 59.388 5.411  -0.375 4.073  5.679  C46  A1T 10 
A1T C48  C48  C 0 1 N N N 49.837 59.469 4.668  -1.019 4.444  7.006  C48  A1T 11 
A1T C33  C33  C 0 1 Y N N 54.010 58.605 10.267 -0.647 0.766  0.959  C33  A1T 12 
A1T N29  N29  N 0 1 Y N N 55.176 58.706 10.936 -0.061 0.279  -0.158 N29  A1T 13 
A1T N22  N22  N 0 1 N N N 58.196 59.861 11.457 1.121  -0.737 -2.380 N22  A1T 14 
A1T C24  C24  C 0 1 N N N 59.336 60.023 12.380 0.929  -1.544 -1.200 C24  A1T 15 
A1T C28  C28  C 0 1 N N N 60.429 60.929 11.810 2.266  -2.038 -0.647 C28  A1T 16 
A1T C32  C32  C 0 1 N N N 61.530 61.075 12.871 2.062  -2.978 0.542  C32  A1T 17 
A1T N35  N35  N 0 1 N N N 62.031 59.721 13.101 1.198  -4.110 0.180  N35  A1T 18 
A1T C37  C37  C 0 1 N N N 63.379 59.717 13.682 1.054  -5.026 1.311  C37  A1T 19 
A1T C39  C39  C 0 1 Y N N 63.440 59.576 15.187 2.375  -5.585 1.753  C39  A1T 20 
A1T C42  C42  C 0 1 Y N N 64.162 58.524 15.746 2.666  -5.629 3.102  C42  A1T 21 
A1T C45  C45  C 0 1 Y N N 64.228 58.398 17.128 3.899  -6.152 3.478  C45  A1T 22 
A1T C47  C47  C 0 1 Y N N 63.560 59.331 17.920 4.781  -6.606 2.504  C47  A1T 23 
A1T C44  C44  C 0 1 Y N N 62.854 60.378 17.319 4.387  -6.514 1.179  C44  A1T 24 
A1T N41  N41  N 0 1 Y N N 62.816 60.483 15.978 3.199  -6.012 0.775  N41  A1T 25 
A1T C31  C31  C 0 1 N N N 61.072 58.795 13.706 -0.120 -3.647 -0.278 C31  A1T 26 
A1T C27  C27  C 0 1 N N N 59.916 58.641 12.711 0.010  -2.729 -1.494 C27  A1T 27 
A1T C21  C21  C 0 1 N N N 58.520 59.462 10.083 1.752  -1.406 -3.522 C21  A1T 28 
A1T C20  C20  C 0 1 Y N N 58.865 60.559 9.103  3.247  -1.276 -3.493 C20  A1T 29 
A1T C18  C18  C 0 1 Y N N 58.460 61.901 9.225  4.009  -2.237 -2.840 C18  A1T 30 
A1T C16  C16  C 0 1 Y N N 58.834 62.842 8.258  5.398  -2.117 -2.814 C16  A1T 31 
A1T C19  C19  C 0 1 Y N N 59.634 60.169 8.006  3.855  -0.195 -4.121 C19  A1T 32 
A1T C17  C17  C 0 1 Y N N 59.992 61.101 7.038  5.245  -0.074 -4.095 C17  A1T 33 
A1T C15  C15  C 0 1 Y N N 59.610 62.440 7.160  6.016  -1.035 -3.441 C15  A1T 34 
A1T C14  C14  C 0 1 Y N N 60.031 63.333 6.043  7.457  -0.910 -3.414 C14  A1T 35 
A1T C11  C11  C 0 1 Y N N 59.044 64.030 5.353  8.180  -1.415 -2.333 C11  A1T 36 
A1T C7   C7   C 0 1 Y N N 59.362 64.842 4.266  9.569  -1.294 -2.305 C7   A1T 37 
A1T C12  C12  C 0 1 Y N N 61.362 63.410 5.611  8.124  -0.282 -4.466 C12  A1T 38 
A1T C8   C8   C 0 1 Y N N 61.687 64.231 4.523  9.513  -0.161 -4.438 C8   A1T 39 
A1T C4   C4   C 0 1 Y N N 60.687 64.952 3.850  10.236 -0.666 -3.358 C4   A1T 40 
A1T C2   C2   C 0 1 N N N 61.043 65.821 2.667  11.698 -0.539 -3.328 C2   A1T 41 
A1T O1   O1   O 0 1 N N N 61.557 65.267 1.708  12.334 -1.467 -3.826 O1   A1T 42 
A1T N3   N3   N 0 1 N N N 60.816 67.142 2.624  12.248 0.600  -2.736 N3   A1T 43 
A1T C6   C6   C 0 1 N N N 60.199 67.913 3.709  13.683 0.889  -2.606 C6   A1T 44 
A1T C10  C10  C 0 1 N N N 58.846 68.352 3.145  14.009 2.256  -3.203 C10  A1T 45 
A1T C13  C13  C 0 1 N N N 59.066 69.243 1.910  13.126 3.346  -2.596 C13  A1T 46 
A1T C9   C9   C 0 1 N N N 59.891 68.504 0.857  11.645 2.984  -2.709 C9   A1T 47 
A1T C5   C5   C 0 1 N N N 61.190 67.931 1.443  11.367 1.599  -2.131 C5   A1T 48 
A1T H30  H30  H 0 1 N N N 55.463 62.059 11.149 -0.214 3.123  -2.007 H30  A1T 49 
A1T H34  H34  H 0 1 N N N 53.308 61.918 9.905  -1.281 3.958  0.068  H34  A1T 50 
A1T H381 1H38 H 0 0 N N N 51.385 60.533 9.384  -2.521 3.276  2.139  H381 A1T 51 
A1T H382 2H38 H 0 0 N N N 51.492 58.733 9.443  -2.255 1.682  2.820  H382 A1T 52 
A1T H401 1H40 H 0 0 N N N 52.933 58.786 7.400  -0.223 3.980  2.939  H401 A1T 53 
A1T H402 2H40 H 0 0 N N N 52.720 60.567 7.320  0.022  2.359  3.579  H402 A1T 54 
A1T H431 1H43 H 0 0 N N N 50.262 60.266 7.155  -2.170 4.287  4.509  H431 A1T 55 
A1T H432 2H43 H 0 0 N N N 50.480 58.479 7.234  -1.910 2.656  5.133  H432 A1T 56 
A1T H461 1H46 H 0 0 N N N 51.665 58.446 5.149  0.111  4.959  5.255  H461 A1T 57 
A1T H462 2H46 H 0 0 N N N 51.786 60.247 5.122  0.408  3.326  5.856  H462 A1T 58 
A1T H481 1H48 H 0 0 N N N 49.010 59.489 5.393  -1.487 3.571  7.472  H481 A1T 59 
A1T H482 2H48 H 0 0 N N N 49.813 60.385 4.060  -0.265 4.834  7.697  H482 A1T 60 
A1T H483 3H48 H 0 0 N N N 49.730 58.591 4.013  -1.785 5.213  6.869  H483 A1T 61 
A1T H33  H33  H 0 1 N N N 53.611 57.632 10.021 -0.745 0.051  1.770  H33  A1T 62 
A1T H24  H24  H 0 1 N N N 58.963 60.511 13.293 0.451  -0.891 -0.460 H24  A1T 63 
A1T H281 1H28 H 0 0 N N N 60.847 60.483 10.895 2.883  -1.184 -0.340 H281 A1T 64 
A1T H282 2H28 H 0 0 N N N 60.012 61.915 11.557 2.828  -2.558 -1.435 H282 A1T 65 
A1T H321 1H32 H 0 0 N N N 62.334 61.734 12.512 3.044  -3.352 0.858  H321 A1T 66 
A1T H322 2H32 H 0 0 N N N 61.146 61.529 13.796 1.638  -2.420 1.387  H322 A1T 67 
A1T H371 1H37 H 0 0 N N N 63.924 58.866 13.248 0.376  -5.832 1.009  H371 A1T 68 
A1T H372 2H37 H 0 0 N N N 63.814 60.700 13.450 0.567  -4.479 2.125  H372 A1T 69 
A1T H42  H42  H 0 1 N N N 64.667 57.812 15.110 1.969  -5.272 3.852  H42  A1T 70 
A1T H45  H45  H 0 1 N N N 64.787 57.592 17.581 4.171  -6.206 4.528  H45  A1T 71 
A1T H47  H47  H 0 1 N N N 63.588 59.245 18.996 5.747  -7.018 2.773  H47  A1T 72 
A1T H44  H44  H 0 1 N N N 62.339 61.103 17.932 5.039  -6.855 0.381  H44  A1T 73 
A1T H311 1H31 H 0 0 N N N 60.704 59.196 14.662 -0.648 -3.122 0.528  H311 A1T 74 
A1T H312 2H31 H 0 0 N N N 61.542 57.823 13.916 -0.734 -4.511 -0.561 H312 A1T 75 
A1T H271 1H27 H 0 0 N N N 59.131 58.011 13.156 0.398  -3.302 -2.347 H271 A1T 76 
A1T H272 2H27 H 0 0 N N N 60.287 58.169 11.789 -0.983 -2.369 -1.790 H272 A1T 77 
A1T H211 1H21 H 0 0 N N N 57.636 58.943 9.684  1.344  -0.966 -4.438 H211 A1T 78 
A1T H212 2H21 H 0 0 N N N 59.435 58.857 10.169 1.449  -2.458 -3.503 H212 A1T 79 
A1T H18  H18  H 0 1 N N N 57.858 62.207 10.068 3.536  -3.083 -2.347 H18  A1T 80 
A1T H16  H16  H 0 1 N N N 58.527 63.873 8.357  5.986  -2.874 -2.301 H16  A1T 81 
A1T H19  H19  H 0 1 N N N 59.952 59.141 7.908  3.262  0.557  -4.634 H19  A1T 82 
A1T H17  H17  H 0 1 N N N 60.572 60.787 6.183  5.711  0.775  -4.588 H17  A1T 83 
A1T H11  H11  H 0 1 N N N 58.014 63.940 5.665  7.675  -1.907 -1.505 H11  A1T 84 
A1T H7   H7   H 0 1 N N N 58.584 65.384 3.748  10.122 -1.691 -1.458 H7   A1T 85 
A1T H12  H12  H 0 1 N N N 62.131 62.841 6.113  7.574  0.118  -5.315 H12  A1T 86 
A1T H8   H8   H 0 1 N N N 62.714 64.310 4.199  10.022 0.330  -5.263 H8   A1T 87 
A1T H61  1H6  H 0 1 N N N 60.072 67.297 4.612  14.288 0.119  -3.091 H61  A1T 88 
A1T H62  2H6  H 0 1 N N N 60.819 68.768 4.017  13.924 0.869  -1.537 H62  A1T 89 
A1T H101 1H10 H 0 0 N N N 58.296 68.918 3.911  13.850 2.228  -4.288 H101 A1T 90 
A1T H102 2H10 H 0 0 N N N 58.265 67.464 2.856  15.065 2.494  -3.034 H102 A1T 91 
A1T H131 1H13 H 0 0 N N N 59.602 70.154 2.214  13.388 3.481  -1.539 H131 A1T 92 
A1T H132 2H13 H 0 0 N N N 58.088 69.502 1.479  13.316 4.301  -3.098 H132 A1T 93 
A1T H91  1H9  H 0 1 N N N 60.149 69.210 0.053  11.037 3.734  -2.192 H91  A1T 94 
A1T H92  2H9  H 0 1 N N N 59.288 67.665 0.478  11.354 3.001  -3.767 H92  A1T 95 
A1T H51  1H5  H 0 1 N N N 61.695 67.294 0.702  11.550 1.588  -1.050 H51  A1T 96 
A1T H52  2H5  H 0 1 N N N 61.886 68.738 1.715  10.316 1.337  -2.290 H52  A1T 97 
# 
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 
A1T O25 C23  DOUB N N 1   
A1T C23 C26  SING N N 2   
A1T C23 N22  SING N N 3   
A1T C26 C30  DOUB Y N 4   
A1T C26 N29  SING Y N 5   
A1T C30 C34  SING Y N 6   
A1T C30 H30  SING N N 7   
A1T C34 C36  DOUB Y N 8   
A1T C34 H34  SING N N 9   
A1T C36 C38  SING N N 10  
A1T C36 C33  SING Y N 11  
A1T C38 C40  SING N N 12  
A1T C38 H381 SING N N 13  
A1T C38 H382 SING N N 14  
A1T C40 C43  SING N N 15  
A1T C40 H401 SING N N 16  
A1T C40 H402 SING N N 17  
A1T C43 C46  SING N N 18  
A1T C43 H431 SING N N 19  
A1T C43 H432 SING N N 20  
A1T C46 C48  SING N N 21  
A1T C46 H461 SING N N 22  
A1T C46 H462 SING N N 23  
A1T C48 H481 SING N N 24  
A1T C48 H482 SING N N 25  
A1T C48 H483 SING N N 26  
A1T C33 N29  DOUB Y N 27  
A1T C33 H33  SING N N 28  
A1T N22 C21  SING N N 29  
A1T N22 C24  SING N N 30  
A1T C24 C28  SING N N 31  
A1T C24 C27  SING N N 32  
A1T C24 H24  SING N N 33  
A1T C28 C32  SING N N 34  
A1T C28 H281 SING N N 35  
A1T C28 H282 SING N N 36  
A1T C32 N35  SING N N 37  
A1T C32 H321 SING N N 38  
A1T C32 H322 SING N N 39  
A1T N35 C37  SING N N 40  
A1T N35 C31  SING N N 41  
A1T C37 C39  SING N N 42  
A1T C37 H371 SING N N 43  
A1T C37 H372 SING N N 44  
A1T C39 C42  DOUB Y N 45  
A1T C39 N41  SING Y N 46  
A1T C42 C45  SING Y N 47  
A1T C42 H42  SING N N 48  
A1T C45 C47  DOUB Y N 49  
A1T C45 H45  SING N N 50  
A1T C47 C44  SING Y N 51  
A1T C47 H47  SING N N 52  
A1T C44 N41  DOUB Y N 53  
A1T C44 H44  SING N N 54  
A1T C31 C27  SING N N 55  
A1T C31 H311 SING N N 56  
A1T C31 H312 SING N N 57  
A1T C27 H271 SING N N 58  
A1T C27 H272 SING N N 59  
A1T C21 C20  SING N N 60  
A1T C21 H211 SING N N 61  
A1T C21 H212 SING N N 62  
A1T C20 C19  DOUB Y N 63  
A1T C20 C18  SING Y N 64  
A1T C18 C16  DOUB Y N 65  
A1T C18 H18  SING N N 66  
A1T C16 C15  SING Y N 67  
A1T C16 H16  SING N N 68  
A1T C19 C17  SING Y N 69  
A1T C19 H19  SING N N 70  
A1T C17 C15  DOUB Y N 71  
A1T C17 H17  SING N N 72  
A1T C15 C14  SING N N 73  
A1T C14 C11  DOUB Y N 74  
A1T C14 C12  SING Y N 75  
A1T C11 C7   SING Y N 76  
A1T C11 H11  SING N N 77  
A1T C7  C4   DOUB Y N 78  
A1T C7  H7   SING N N 79  
A1T C12 C8   DOUB Y N 80  
A1T C12 H12  SING N N 81  
A1T C8  C4   SING Y N 82  
A1T C8  H8   SING N N 83  
A1T C4  C2   SING N N 84  
A1T C2  O1   DOUB N N 85  
A1T C2  N3   SING N N 86  
A1T N3  C5   SING N N 87  
A1T N3  C6   SING N N 88  
A1T C6  C10  SING N N 89  
A1T C6  H61  SING N N 90  
A1T C6  H62  SING N N 91  
A1T C10 C13  SING N N 92  
A1T C10 H101 SING N N 93  
A1T C10 H102 SING N N 94  
A1T C13 C9   SING N N 95  
A1T C13 H131 SING N N 96  
A1T C13 H132 SING N N 97  
A1T C9  C5   SING N N 98  
A1T C9  H91  SING N N 99  
A1T C9  H92  SING N N 100 
A1T C5  H51  SING N N 101 
A1T C5  H52  SING N N 102 
# 
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 
A1T SMILES           ACDLabs              10.04 O=C(N1CCCCC1)c2ccc(cc2)c3ccc(cc3)CN(C(=O)c4ncc(cc4)CCCCC)C6CCN(Cc5ncccc5)CC6 
A1T InChI            InChI                1.02b 
InChI=1/C41H49N5O2/c1-2-3-5-10-32-14-21-39(43-29-32)41(48)46(38-22-27-44(28-23-38)31-37-11-6-7-24-42-37)30-33-12-15-34(16-13-33)35-17-19-36(20-18-35)40(47)45-25-8-4-9-26-45/h6-7,11-21,24,29,38H,2-5,8-10,22-23,25-28,30-31H2,1H3 
A1T InChIKey         InChI                1.02b RBZSSVVTHOATHE-UHFFFAOYAC 
A1T SMILES_CANONICAL CACTVS               3.341 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6 
A1T SMILES           CACTVS               3.341 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6 
A1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6 
A1T SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6 
# 
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 
A1T "SYSTEMATIC NAME" ACDLabs              10.04 "5-pentyl-N-{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide" 
A1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-pentyl-N-[[4-(4-piperidin-1-ylcarbonylphenyl)phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide   
# 
