data_5TC # _chem_comp.id 5TC _chem_comp.name "3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 430.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TC _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 5F0H _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 5TC N N1 N 0 1 N N N 26.809 -5.585 -4.389 7.729 1.283 -0.004 N 5TC 1 5TC O O1 O 0 1 N N N 27.180 -13.034 -7.777 0.717 -3.147 -0.373 O 5TC 2 5TC C C1 C 0 1 N N N 25.883 -4.552 -4.891 8.753 0.908 -0.988 C 5TC 3 5TC C12 C2 C 0 1 N N N 27.475 -12.967 -6.556 0.795 -1.968 -0.097 C12 5TC 4 5TC N1 N2 N 0 1 N N N 27.348 -11.905 -5.668 1.998 -1.360 -0.071 N1 5TC 5 5TC C11 C3 C 0 1 N N N 26.455 -10.882 -6.020 3.211 -2.123 -0.375 C11 5TC 6 5TC C8 C4 C 0 1 Y N N 26.630 -9.558 -5.445 4.411 -1.218 -0.277 C8 5TC 7 5TC C7 C5 C 0 1 Y N N 27.714 -9.158 -4.694 5.077 -1.083 0.928 C7 5TC 8 5TC C6 C6 C 0 1 Y N N 27.732 -7.831 -4.289 6.177 -0.254 1.022 C6 5TC 9 5TC C9 C7 C 0 1 Y N N 25.623 -8.679 -5.825 4.849 -0.529 -1.393 C9 5TC 10 5TC C10 C8 C 0 1 Y N N 25.639 -7.346 -5.413 5.949 0.302 -1.306 C10 5TC 11 5TC C5 C9 C 0 1 Y N N 26.725 -6.936 -4.662 6.616 0.444 -0.096 C5 5TC 12 5TC C4 C10 C 0 1 N N N 27.979 -5.122 -3.674 8.276 1.285 1.358 C4 5TC 13 5TC C3 C11 C 0 1 N N N 28.633 -4.052 -4.505 9.399 2.321 1.457 C3 5TC 14 5TC C2 C12 C 0 1 N N N 27.774 -2.798 -4.445 10.496 1.975 0.447 C2 5TC 15 5TC C1 C13 C 0 1 N N N 26.280 -3.152 -4.316 9.890 1.933 -0.959 C1 5TC 16 5TC C13 C14 C 0 1 N N N 28.024 -14.127 -5.870 -0.453 -1.184 0.216 C13 5TC 17 5TC C14 C15 C 0 1 N N N 28.098 -15.234 -6.852 -1.672 -2.103 0.116 C14 5TC 18 5TC C15 C16 C 0 1 N N N 29.110 -16.288 -6.542 -2.939 -1.306 0.434 C15 5TC 19 5TC C19 C17 C 0 1 N N N 29.340 -16.334 -5.040 -4.144 -2.250 0.456 C19 5TC 20 5TC C18 C18 C 0 1 N N N 30.368 -17.387 -4.684 -5.416 -1.439 0.715 C18 5TC 21 5TC N2 N3 N 0 1 N N N 31.384 -17.737 -5.739 -5.579 -0.433 -0.342 N2 5TC 22 5TC C17 C19 C 0 1 N N N 31.198 -17.424 -7.192 -4.456 0.513 -0.353 C17 5TC 23 5TC C16 C20 C 0 1 N N N 30.368 -16.169 -7.349 -3.156 -0.239 -0.643 C16 5TC 24 5TC C20 C21 C 0 1 Y N N 32.512 -18.490 -5.266 -6.793 0.235 -0.212 C20 5TC 25 5TC C25 C22 C 0 1 Y N N 33.112 -19.305 -6.192 -7.657 -0.090 0.830 C25 5TC 26 5TC C24 C23 C 0 1 Y N N 34.235 -20.037 -5.882 -8.858 0.569 0.962 C24 5TC 27 5TC C23 C24 C 0 1 Y N N 34.736 -20.049 -4.616 -9.210 1.566 0.049 C23 5TC 28 5TC C26 C25 C 0 1 N N N 35.723 -20.843 -4.469 -10.459 2.254 0.184 C26 5TC 29 5TC N3 N4 N 0 1 N N N 36.555 -21.670 -4.294 -11.450 2.800 0.291 N3 5TC 30 5TC C22 C26 C 0 1 Y N N 34.164 -19.291 -3.582 -8.341 1.891 -0.997 C22 5TC 31 5TC C21 C27 C 0 1 Y N N 33.023 -18.511 -3.900 -7.139 1.232 -1.120 C21 5TC 32 5TC H1 H1 H 0 1 N N N 25.932 -4.522 -5.989 9.147 -0.078 -0.743 H1 5TC 33 5TC H2 H2 H 0 1 N N N 24.858 -4.798 -4.576 8.310 0.886 -1.983 H2 5TC 34 5TC H3 H3 H 0 1 N N N 27.870 -11.872 -4.816 2.060 -0.418 0.150 H3 5TC 35 5TC H4 H4 H 0 1 N N N 26.512 -10.768 -7.113 3.314 -2.942 0.337 H4 5TC 36 5TC H5 H5 H 0 1 N N N 25.448 -11.224 -5.739 3.142 -2.527 -1.385 H5 5TC 37 5TC H6 H6 H 0 1 N N N 28.508 -9.842 -4.434 4.734 -1.625 1.797 H6 5TC 38 5TC H7 H7 H 0 1 N N N 28.545 -7.481 -3.670 6.696 -0.148 1.964 H7 5TC 39 5TC H8 H8 H 0 1 N N N 24.816 -9.033 -6.449 4.330 -0.640 -2.333 H8 5TC 40 5TC H9 H9 H 0 1 N N N 24.840 -6.666 -5.669 6.290 0.840 -2.178 H9 5TC 41 5TC H10 H10 H 0 1 N N N 28.679 -5.957 -3.521 7.487 1.536 2.067 H10 5TC 42 5TC H11 H11 H 0 1 N N N 27.682 -4.709 -2.699 8.673 0.297 1.592 H11 5TC 43 5TC H12 H12 H 0 1 N N N 28.719 -4.393 -5.547 9.000 3.311 1.237 H12 5TC 44 5TC H13 H13 H 0 1 N N N 29.635 -3.834 -4.107 9.815 2.311 2.465 H13 5TC 45 5TC H14 H14 H 0 1 N N N 28.077 -2.197 -3.575 11.277 2.735 0.484 H14 5TC 46 5TC H15 H15 H 0 1 N N N 27.926 -2.214 -5.365 10.922 1.002 0.690 H15 5TC 47 5TC H16 H16 H 0 1 N N N 25.700 -2.386 -4.851 10.657 1.645 -1.677 H16 5TC 48 5TC H17 H17 H 0 1 N N N 26.015 -3.133 -3.248 9.499 2.917 -1.216 H17 5TC 49 5TC H18 H18 H 0 1 N N N 27.370 -14.412 -5.032 -0.384 -0.780 1.226 H18 5TC 50 5TC H19 H19 H 0 1 N N N 29.030 -13.896 -5.488 -0.556 -0.365 -0.496 H19 5TC 51 5TC H20 H20 H 0 1 N N N 28.344 -14.803 -7.834 -1.740 -2.507 -0.894 H20 5TC 52 5TC H21 H21 H 0 1 N N N 27.109 -15.714 -6.900 -1.569 -2.922 0.828 H21 5TC 53 5TC H22 H22 H 0 1 N N N 28.654 -17.251 -6.814 -2.833 -0.827 1.407 H22 5TC 54 5TC H23 H23 H 0 1 N N N 29.698 -15.351 -4.700 -4.226 -2.759 -0.504 H23 5TC 55 5TC H24 H24 H 0 1 N N N 28.391 -16.572 -4.537 -4.015 -2.987 1.250 H24 5TC 56 5TC H25 H25 H 0 1 N N N 29.824 -18.308 -4.429 -6.278 -2.106 0.717 H25 5TC 57 5TC H26 H26 H 0 1 N N N 30.917 -17.029 -3.801 -5.339 -0.941 1.681 H26 5TC 58 5TC H27 H27 H 0 1 N N N 30.685 -18.264 -7.683 -4.621 1.265 -1.125 H27 5TC 59 5TC H28 H28 H 0 1 N N N 32.181 -17.271 -7.660 -4.384 1.002 0.619 H28 5TC 60 5TC H29 H29 H 0 1 N N N 30.947 -15.302 -6.998 -2.321 0.461 -0.635 H29 5TC 61 5TC H30 H30 H 0 1 N N N 30.110 -16.032 -8.410 -3.222 -0.717 -1.620 H30 5TC 62 5TC H31 H31 H 0 1 N N N 32.694 -19.374 -7.185 -7.384 -0.862 1.535 H31 5TC 63 5TC H32 H32 H 0 1 N N N 34.726 -20.610 -6.654 -9.528 0.315 1.771 H32 5TC 64 5TC H33 H33 H 0 1 N N N 34.577 -19.301 -2.584 -8.610 2.661 -1.704 H33 5TC 65 5TC H34 H34 H 0 1 N N N 32.533 -17.933 -3.131 -6.465 1.485 -1.925 H34 5TC 66 # 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 5TC O C12 DOUB N N 1 5TC C16 C17 SING N N 2 5TC C16 C15 SING N N 3 5TC C17 N2 SING N N 4 5TC C14 C15 SING N N 5 5TC C14 C13 SING N N 6 5TC C12 C13 SING N N 7 5TC C12 N1 SING N N 8 5TC C15 C19 SING N N 9 5TC C25 C24 DOUB Y N 10 5TC C25 C20 SING Y N 11 5TC C11 N1 SING N N 12 5TC C11 C8 SING N N 13 5TC C24 C23 SING Y N 14 5TC C9 C8 DOUB Y N 15 5TC C9 C10 SING Y N 16 5TC N2 C20 SING N N 17 5TC N2 C18 SING N N 18 5TC C8 C7 SING Y N 19 5TC C10 C5 DOUB Y N 20 5TC C20 C21 DOUB Y N 21 5TC C19 C18 SING N N 22 5TC C N SING N N 23 5TC C C1 SING N N 24 5TC C7 C6 DOUB Y N 25 5TC C5 N SING N N 26 5TC C5 C6 SING Y N 27 5TC C23 C26 SING N N 28 5TC C23 C22 DOUB Y N 29 5TC C3 C2 SING N N 30 5TC C3 C4 SING N N 31 5TC C26 N3 TRIP N N 32 5TC C2 C1 SING N N 33 5TC N C4 SING N N 34 5TC C21 C22 SING Y N 35 5TC C H1 SING N N 36 5TC C H2 SING N N 37 5TC N1 H3 SING N N 38 5TC C11 H4 SING N N 39 5TC C11 H5 SING N N 40 5TC C7 H6 SING N N 41 5TC C6 H7 SING N N 42 5TC C9 H8 SING N N 43 5TC C10 H9 SING N N 44 5TC C4 H10 SING N N 45 5TC C4 H11 SING N N 46 5TC C3 H12 SING N N 47 5TC C3 H13 SING N N 48 5TC C2 H14 SING N N 49 5TC C2 H15 SING N N 50 5TC C1 H16 SING N N 51 5TC C1 H17 SING N N 52 5TC C13 H18 SING N N 53 5TC C13 H19 SING N N 54 5TC C14 H20 SING N N 55 5TC C14 H21 SING N N 56 5TC C15 H22 SING N N 57 5TC C19 H23 SING N N 58 5TC C19 H24 SING N N 59 5TC C18 H25 SING N N 60 5TC C18 H26 SING N N 61 5TC C17 H27 SING N N 62 5TC C17 H28 SING N N 63 5TC C16 H29 SING N N 64 5TC C16 H30 SING N N 65 5TC C25 H31 SING N N 66 5TC C24 H32 SING N N 67 5TC C22 H33 SING N N 68 5TC C21 H34 SING N N 69 # 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 5TC InChI InChI 1.03 "InChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32)" 5TC InChIKey InChI 1.03 JAVRLGIYSMGJKK-UHFFFAOYSA-N 5TC SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4" 5TC SMILES CACTVS 3.385 "O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4" 5TC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4" 5TC SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4" # 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 5TC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5TC "Create component" 2015-11-28 EBI 5TC "Initial release" 2016-02-03 RCSB #