data_7EK # _chem_comp.id 7EK _chem_comp.name "5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H42 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-10-13 _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 526.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EK _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 5TMG _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 7EK C4 C1 C 0 1 N N N 14.392 -45.050 -0.219 -2.503 3.271 0.436 C4 7EK 1 7EK C5 C2 C 0 1 N N N 13.119 -45.907 -0.281 -2.568 1.838 -0.095 C5 7EK 2 7EK C6 C3 C 0 1 N N N 12.140 -45.374 -1.336 -2.752 0.869 1.074 C6 7EK 3 7EK C7 C4 C 0 1 Y N N 11.156 -46.473 -1.678 -2.938 -0.529 0.544 C7 7EK 4 7EK C8 C5 C 0 1 Y N N 9.831 -46.531 -1.317 -1.957 -1.457 0.331 C8 7EK 5 7EK C13 C6 C 0 1 Y N N 13.309 -47.271 -3.850 -6.258 -0.671 -0.817 C13 7EK 6 7EK C15 C7 C 0 1 Y N N 14.807 -49.098 -4.302 -7.888 0.640 0.349 C15 7EK 7 7EK C17 C8 C 0 1 Y N N 12.938 -49.439 -2.825 -5.764 0.203 1.365 C17 7EK 8 7EK C21 C9 C 0 1 N N N 8.323 -47.140 1.263 -0.092 -3.394 -0.518 C21 7EK 9 7EK C22 C10 C 0 1 N N N 9.689 -47.724 1.656 0.007 -3.121 -2.020 C22 7EK 10 7EK C24 C11 C 0 1 N N N 9.475 -49.171 2.101 -0.355 -4.390 -2.794 C24 7EK 11 7EK C1 C12 C 0 1 N N N 15.082 -41.739 1.260 -2.085 6.568 -1.255 C1 7EK 12 7EK O2 O1 O 0 1 N N N 15.365 -43.102 0.938 -2.257 5.579 -0.238 O2 7EK 13 7EK C3 C13 C 0 1 N N N 14.176 -43.856 0.708 -2.318 4.240 -0.734 C3 7EK 14 7EK N9 N1 N 0 1 Y N N 9.307 -47.659 -1.809 -2.527 -2.577 -0.147 N9 7EK 15 7EK N10 N2 N 0 1 Y N N 10.198 -48.319 -2.433 -3.800 -2.405 -0.244 N10 7EK 16 7EK N11 N3 N 0 1 Y N N 11.402 -47.619 -2.376 -4.106 -1.109 0.193 N11 7EK 17 7EK C12 C14 C 0 1 Y N N 12.564 -48.099 -3.003 -5.379 -0.524 0.247 C12 7EK 18 7EK C14 C15 C 0 1 Y N N 14.437 -47.768 -4.495 -7.510 -0.089 -0.763 C14 7EK 19 7EK C16 C16 C 0 1 Y N N 14.068 -49.934 -3.465 -7.015 0.788 1.411 C16 7EK 20 7EK C18 C17 C 0 1 N N N 9.010 -45.550 -0.559 -0.517 -1.262 0.581 C18 7EK 21 7EK O19 O2 O 0 1 N N N 8.924 -44.444 -1.048 -0.125 -0.240 1.111 O19 7EK 22 7EK N20 N4 N 0 1 N N N 8.324 -45.807 0.594 0.365 -2.217 0.224 N20 7EK 23 7EK C23 C18 C 0 1 N N N 10.394 -46.930 2.766 -0.961 -1.999 -2.399 C23 7EK 24 7EK C25 C19 C 0 1 N N S 7.513 -44.694 1.159 1.780 -2.076 0.577 C25 7EK 25 7EK C27 C20 C 0 1 N N N 7.975 -44.306 2.574 1.921 -1.995 2.099 C27 7EK 26 7EK N28 N5 N 0 1 N N N 7.037 -43.352 3.206 3.337 -1.833 2.453 N28 7EK 27 7EK C29 C21 C 0 1 N N N 5.673 -43.906 3.305 3.883 -0.588 1.899 C29 7EK 28 7EK C30 C22 C 0 1 N N R 5.124 -44.061 1.879 3.801 -0.627 0.372 C30 7EK 29 7EK C31 C23 C 0 1 N N N 6.007 -45.057 1.092 2.339 -0.798 -0.052 C31 7EK 30 7EK C32 C24 C 0 1 N N N 3.682 -44.530 1.921 4.342 0.660 -0.195 C32 7EK 31 7EK O33 O3 O 0 1 N N N 3.478 -45.728 1.911 3.609 1.614 -0.340 O33 7EK 32 7EK N34 N6 N 0 1 N N N 2.613 -43.682 1.959 5.642 0.750 -0.540 N34 7EK 33 7EK C35 C25 C 0 1 N N N 2.735 -42.204 1.985 6.217 2.025 -0.999 C35 7EK 34 7EK C36 C26 C 0 1 N N N 2.021 -41.765 3.278 7.492 2.297 -0.193 C36 7EK 35 7EK O37 O4 O 0 1 N N N 0.659 -42.222 3.234 8.347 1.153 -0.263 O37 7EK 36 7EK C38 C27 C 0 1 N N N 0.478 -43.646 3.213 7.788 -0.031 0.310 C38 7EK 37 7EK C39 C28 C 0 1 N N N 1.224 -44.219 1.990 6.529 -0.421 -0.465 C39 7EK 38 7EK H1 H1 H 0 1 N N N 15.224 -45.661 0.162 -3.428 3.507 0.960 H1 7EK 39 7EK H2 H2 H 0 1 N N N 14.636 -44.687 -1.228 -1.661 3.367 1.122 H2 7EK 40 7EK H3 H3 H 0 1 N N N 12.628 -45.892 0.703 -3.409 1.742 -0.782 H3 7EK 41 7EK H4 H4 H 0 1 N N N 13.395 -46.941 -0.537 -1.642 1.602 -0.620 H4 7EK 42 7EK H5 H5 H 0 1 N N N 12.693 -45.077 -2.239 -1.870 0.900 1.715 H5 7EK 43 7EK H6 H6 H 0 1 N N N 11.600 -44.504 -0.935 -3.631 1.158 1.651 H6 7EK 44 7EK H7 H7 H 0 1 N N N 13.008 -46.245 -4.003 -5.962 -1.237 -1.689 H7 7EK 45 7EK H8 H8 H 0 1 N N N 15.678 -49.487 -4.808 -8.865 1.097 0.387 H8 7EK 46 7EK H9 H9 H 0 1 N N N 12.349 -50.085 -2.191 -5.082 0.319 2.195 H9 7EK 47 7EK H10 H10 H 0 1 N N N 7.724 -47.050 2.181 -1.128 -3.610 -0.255 H10 7EK 48 7EK H11 H11 H 0 1 N N N 7.841 -47.854 0.579 0.533 -4.250 -0.262 H11 7EK 49 7EK H12 H12 H 0 1 N N N 10.335 -47.725 0.766 1.026 -2.822 -2.268 H12 7EK 50 7EK H13 H13 H 0 1 N N N 10.440 -49.613 2.388 -1.373 -4.689 -2.546 H13 7EK 51 7EK H14 H14 H 0 1 N N N 8.791 -49.192 2.962 -0.284 -4.196 -3.864 H14 7EK 52 7EK H15 H15 H 0 1 N N N 9.039 -49.749 1.272 0.335 -5.190 -2.524 H15 7EK 53 7EK H16 H16 H 0 1 N N N 16.025 -41.198 1.428 -1.155 6.381 -1.791 H16 7EK 54 7EK H17 H17 H 0 1 N N N 14.535 -41.272 0.428 -2.921 6.521 -1.953 H17 7EK 55 7EK H18 H18 H 0 1 N N N 14.468 -41.698 2.172 -2.049 7.557 -0.798 H18 7EK 56 7EK H19 H19 H 0 1 N N N 13.424 -43.193 0.255 -1.392 4.005 -1.258 H19 7EK 57 7EK H20 H20 H 0 1 N N N 13.804 -44.226 1.675 -3.159 4.145 -1.421 H20 7EK 58 7EK H21 H21 H 0 1 N N N 15.021 -47.129 -5.140 -8.194 -0.203 -1.591 H21 7EK 59 7EK H22 H22 H 0 1 N N N 14.372 -50.959 -3.315 -7.310 1.361 2.277 H22 7EK 60 7EK H23 H23 H 0 1 N N N 11.361 -47.401 2.997 -0.941 -1.851 -3.479 H23 7EK 61 7EK H24 H24 H 0 1 N N N 10.561 -45.897 2.428 -1.970 -2.269 -2.088 H24 7EK 62 7EK H25 H25 H 0 1 N N N 9.765 -46.924 3.668 -0.661 -1.077 -1.901 H25 7EK 63 7EK H26 H26 H 0 1 N N N 7.660 -43.813 0.517 2.334 -2.938 0.206 H26 7EK 64 7EK H27 H27 H 0 1 N N N 8.033 -45.214 3.193 1.354 -1.141 2.471 H27 7EK 65 7EK H28 H28 H 0 1 N N N 8.970 -43.841 2.511 1.536 -2.910 2.549 H28 7EK 66 7EK H29 H29 H 0 1 N N N 7.366 -43.136 4.125 3.466 -1.872 3.453 H29 7EK 67 7EK H31 H31 H 0 1 N N N 5.032 -43.222 3.880 3.307 0.259 2.272 H31 7EK 68 7EK H32 H32 H 0 1 N N N 5.703 -44.886 3.803 4.924 -0.481 2.204 H32 7EK 69 7EK H33 H33 H 0 1 N N N 5.167 -43.083 1.377 4.389 -1.466 -0.003 H33 7EK 70 7EK H34 H34 H 0 1 N N N 5.690 -45.054 0.039 2.280 -0.870 -1.138 H34 7EK 71 7EK H35 H35 H 0 1 N N N 5.867 -46.063 1.514 1.759 0.060 0.289 H35 7EK 72 7EK H36 H36 H 0 1 N N N 3.793 -41.904 2.007 6.460 1.957 -2.059 H36 7EK 73 7EK H37 H37 H 0 1 N N N 2.247 -41.761 1.105 5.501 2.830 -0.836 H37 7EK 74 7EK H38 H38 H 0 1 N N N 2.530 -42.204 4.149 8.008 3.163 -0.609 H38 7EK 75 7EK H39 H39 H 0 1 N N N 2.040 -40.668 3.357 7.231 2.494 0.847 H39 7EK 76 7EK H40 H40 H 0 1 N N N -0.594 -43.882 3.138 8.516 -0.840 0.256 H40 7EK 77 7EK H41 H41 H 0 1 N N N 0.886 -44.085 4.135 7.528 0.156 1.352 H41 7EK 78 7EK H42 H42 H 0 1 N N N 0.697 -43.927 1.069 6.019 -1.235 0.051 H42 7EK 79 7EK H43 H43 H 0 1 N N N 1.257 -45.316 2.061 6.804 -0.739 -1.470 H43 7EK 80 # 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 7EK C14 C15 DOUB Y N 1 7EK C14 C13 SING Y N 2 7EK C15 C16 SING Y N 3 7EK C13 C12 DOUB Y N 4 7EK C16 C17 DOUB Y N 5 7EK C12 C17 SING Y N 6 7EK C12 N11 SING N N 7 7EK N10 N11 SING Y N 8 7EK N10 N9 DOUB Y N 9 7EK N11 C7 SING Y N 10 7EK N9 C8 SING Y N 11 7EK C7 C6 SING N N 12 7EK C7 C8 DOUB Y N 13 7EK C6 C5 SING N N 14 7EK C8 C18 SING N N 15 7EK O19 C18 DOUB N N 16 7EK C18 N20 SING N N 17 7EK C5 C4 SING N N 18 7EK C4 C3 SING N N 19 7EK N20 C25 SING N N 20 7EK N20 C21 SING N N 21 7EK C3 O2 SING N N 22 7EK O2 C1 SING N N 23 7EK C31 C25 SING N N 24 7EK C31 C30 SING N N 25 7EK C25 C27 SING N N 26 7EK C21 C22 SING N N 27 7EK C22 C24 SING N N 28 7EK C22 C23 SING N N 29 7EK C30 C32 SING N N 30 7EK C30 C29 SING N N 31 7EK O33 C32 DOUB N N 32 7EK C32 N34 SING N N 33 7EK N34 C35 SING N N 34 7EK N34 C39 SING N N 35 7EK C35 C36 SING N N 36 7EK C39 C38 SING N N 37 7EK C27 N28 SING N N 38 7EK N28 C29 SING N N 39 7EK C38 O37 SING N N 40 7EK O37 C36 SING N N 41 7EK C4 H1 SING N N 42 7EK C4 H2 SING N N 43 7EK C5 H3 SING N N 44 7EK C5 H4 SING N N 45 7EK C6 H5 SING N N 46 7EK C6 H6 SING N N 47 7EK C13 H7 SING N N 48 7EK C15 H8 SING N N 49 7EK C17 H9 SING N N 50 7EK C21 H10 SING N N 51 7EK C21 H11 SING N N 52 7EK C22 H12 SING N N 53 7EK C24 H13 SING N N 54 7EK C24 H14 SING N N 55 7EK C24 H15 SING N N 56 7EK C1 H16 SING N N 57 7EK C1 H17 SING N N 58 7EK C1 H18 SING N N 59 7EK C3 H19 SING N N 60 7EK C3 H20 SING N N 61 7EK C14 H21 SING N N 62 7EK C16 H22 SING N N 63 7EK C23 H23 SING N N 64 7EK C23 H24 SING N N 65 7EK C23 H25 SING N N 66 7EK C25 H26 SING N N 67 7EK C27 H27 SING N N 68 7EK C27 H28 SING N N 69 7EK N28 H29 SING N N 70 7EK C29 H31 SING N N 71 7EK C29 H32 SING N N 72 7EK C30 H33 SING N N 73 7EK C31 H34 SING N N 74 7EK C31 H35 SING N N 75 7EK C35 H36 SING N N 76 7EK C35 H37 SING N N 77 7EK C36 H38 SING N N 78 7EK C36 H39 SING N N 79 7EK C38 H40 SING N N 80 7EK C38 H41 SING N N 81 7EK C39 H42 SING N N 82 7EK C39 H43 SING N N 83 # 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 7EK SMILES ACDLabs 12.01 "C(COC)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)C2)=O)nnn3c4ccccc4" 7EK InChI InChI 1.03 "InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1" 7EK InChIKey InChI 1.03 SEGBKNMSWABOBA-VWNXMTODSA-N 7EK SMILES_CANONICAL CACTVS 3.385 "COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4" 7EK SMILES CACTVS 3.385 "COCCCCc1n(nnc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)c4ccccc4" 7EK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC" 7EK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC" # 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 7EK "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide" 7EK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-1-phenyl-1,2,3-triazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EK "Create component" 2016-10-14 RCSB 7EK "Initial release" 2017-10-18 RCSB #