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 2011-06-04 _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 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" A2T InChI InChI 1.03 "InChI=1S/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 1.03 WRFRQUOWNCJODU-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A2T "Create component" 2006-10-02 RCSB A2T "Modify descriptor" 2011-06-04 RCSB #