data_3ZJ # _chem_comp.id 3ZJ _chem_comp.name "N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-17 _chem_comp.pdbx_modified_date 2015-03-20 _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 533.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZJ _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 4RYG _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 3ZJ C1 C1 C 0 1 N N N 44.138 106.584 12.022 2.244 2.265 0.156 C1 3ZJ 1 3ZJ C3 C3 C 0 1 N N N 42.752 108.633 11.650 -0.082 1.636 -0.209 C3 3ZJ 2 3ZJ C11 C11 C 0 1 N N N 37.687 106.964 8.787 -5.309 -0.405 0.274 C11 3ZJ 3 3ZJ C13 C13 C 0 1 Y N N 47.671 104.469 13.511 2.958 -1.652 1.643 C13 3ZJ 4 3ZJ C14 C14 C 0 1 Y N N 45.357 105.234 13.820 1.560 0.291 1.510 C14 3ZJ 5 3ZJ C15 C15 C 0 1 N N N 45.018 108.749 12.806 0.751 3.976 -0.726 C15 3ZJ 6 3ZJ C16 C16 C 0 1 Y N N 46.504 104.575 14.310 1.795 -0.980 1.990 C16 3ZJ 7 3ZJ C17 C17 C 0 1 N N N 43.125 108.926 9.047 -1.008 2.677 1.890 C17 3ZJ 8 3ZJ C18 C18 C 0 1 N N N 41.073 110.175 9.055 -3.086 1.548 1.922 C18 3ZJ 9 3ZJ C20 C20 C 0 1 Y N N 36.988 108.276 8.414 -6.142 -1.588 -0.147 C20 3ZJ 10 3ZJ C22 C22 C 0 1 N N N 49.551 107.065 10.269 7.171 -1.912 -0.642 C22 3ZJ 11 3ZJ C24 C24 C 0 1 N N N 49.017 105.620 10.154 5.956 -1.019 -0.380 C24 3ZJ 12 3ZJ C25 C25 C 0 1 N N N 49.520 107.819 8.913 8.153 -1.180 -1.559 C25 3ZJ 13 3ZJ C26 C26 C 0 1 N N N 45.732 109.818 11.928 -0.081 3.918 -2.009 C26 3ZJ 14 3ZJ C27 C27 C 0 1 N N N 44.566 109.225 14.212 -0.015 4.757 0.343 C27 3ZJ 15 3ZJ C28 C28 C 0 1 Y N N 35.758 108.637 9.012 -5.648 -2.870 0.008 C28 3ZJ 16 3ZJ C29 C29 C 0 1 Y N N 37.574 109.125 7.458 -7.402 -1.392 -0.681 C29 3ZJ 17 3ZJ C30 C30 C 0 1 N N N 48.848 102.630 14.798 2.185 -3.465 2.971 C30 3ZJ 18 3ZJ N2 N2 N 0 1 N N N 43.986 107.959 12.107 1.007 2.615 -0.248 N2 3ZJ 19 3ZJ C4 C4 C 0 1 N N S 42.269 108.375 10.201 -1.315 2.270 0.437 C4 3ZJ 20 3ZJ N5 N5 N 0 1 N N N 39.999 107.980 9.333 -3.438 1.434 -0.531 N5 3ZJ 21 3ZJ C6 C6 C 0 1 Y N N 45.362 105.837 12.550 2.494 0.904 0.672 C6 3ZJ 22 3ZJ C7 C7 C 0 1 N N S 40.861 108.952 9.954 -2.459 1.234 0.540 C7 3ZJ 23 3ZJ C8 C8 C 0 1 Y N N 46.513 105.756 11.757 3.668 0.229 0.326 C8 3ZJ 24 3ZJ C9 C9 C 0 1 Y N N 47.677 105.081 12.224 3.897 -1.044 0.811 C9 3ZJ 25 3ZJ N10 N10 N 0 1 N N N 42.249 109.808 8.256 -1.908 1.889 2.760 N10 3ZJ 26 3ZJ O12 O12 O 0 1 N N N 43.327 105.831 11.495 3.155 3.067 0.092 O12 3ZJ 27 3ZJ O19 O19 O 0 1 N N N 48.855 104.987 11.444 5.039 -1.703 0.476 O19 3ZJ 28 3ZJ O21 O21 O 0 1 N N N 48.842 103.803 13.965 3.186 -2.904 2.119 O21 3ZJ 29 3ZJ O23 O23 O 0 1 N N N 50.602 107.397 8.067 9.287 -2.014 -1.804 O23 3ZJ 30 3ZJ C31 C31 C 0 1 N N N 50.140 106.914 6.787 10.271 -1.421 -2.654 C31 3ZJ 31 3ZJ C32 C32 C 0 1 Y N N 35.100 109.824 8.645 -6.412 -3.956 -0.378 C32 3ZJ 32 3ZJ C33 C33 C 0 1 Y N N 36.922 110.321 7.104 -8.166 -2.478 -1.066 C33 3ZJ 33 3ZJ C34 C34 C 0 1 Y N N 35.676 110.660 7.676 -7.669 -3.760 -0.918 C34 3ZJ 34 3ZJ S35 S35 S 0 1 N N N 38.806 107.264 10.176 -4.291 0.145 -1.124 S35 3ZJ 35 3ZJ O36 O36 O 0 1 N N N 39.353 106.000 10.655 -3.297 -0.824 -1.428 O36 3ZJ 36 3ZJ O37 O37 O 0 1 N N N 38.220 108.183 11.142 -5.106 0.704 -2.145 O37 3ZJ 37 3ZJ H1 H1 H 0 1 N N N 42.916 109.716 11.751 -0.324 1.321 -1.224 H1 3ZJ 38 3ZJ H2 H2 H 0 1 N N N 41.941 108.320 12.324 0.230 0.770 0.375 H2 3ZJ 39 3ZJ H3 H3 H 0 1 N N N 36.935 106.215 9.075 -5.965 0.408 0.587 H3 3ZJ 40 3ZJ H4 H4 H 0 1 N N N 38.261 106.594 7.925 -4.663 -0.691 1.103 H4 3ZJ 41 3ZJ H5 H5 H 0 1 N N N 44.465 105.276 14.427 0.654 0.812 1.781 H5 3ZJ 42 3ZJ H6 H6 H 0 1 N N N 45.814 108.022 13.024 1.699 4.474 -0.930 H6 3ZJ 43 3ZJ H7 H7 H 0 1 N N N 46.493 104.148 15.302 1.072 -1.453 2.638 H7 3ZJ 44 3ZJ H8 H8 H 0 1 N N N 43.496 108.100 8.422 0.031 2.449 2.128 H8 3ZJ 45 3ZJ H9 H9 H 0 1 N N N 43.977 109.496 9.445 -1.195 3.742 2.025 H9 3ZJ 46 3ZJ H10 H10 H 0 1 N N N 41.270 111.076 9.655 -3.767 2.396 1.852 H10 3ZJ 47 3ZJ H11 H11 H 0 1 N N N 40.198 110.347 8.411 -3.602 0.673 2.317 H11 3ZJ 48 3ZJ H12 H12 H 0 1 N N N 50.590 107.030 10.629 7.661 -2.146 0.303 H12 3ZJ 49 3ZJ H13 H13 H 0 1 N N N 48.930 107.614 10.992 6.846 -2.836 -1.122 H13 3ZJ 50 3ZJ H14 H14 H 0 1 N N N 48.041 105.644 9.647 6.281 -0.096 0.100 H14 3ZJ 51 3ZJ H15 H15 H 0 1 N N N 49.726 105.028 9.557 5.466 -0.785 -1.324 H15 3ZJ 52 3ZJ H16 H16 H 0 1 N N N 49.609 108.899 9.100 7.663 -0.946 -2.504 H16 3ZJ 53 3ZJ H17 H17 H 0 1 N N N 48.565 107.612 8.407 8.478 -0.257 -1.079 H17 3ZJ 54 3ZJ H18 H18 H 0 1 N N N 46.479 110.352 12.534 -0.271 4.930 -2.365 H18 3ZJ 55 3ZJ H19 H19 H 0 1 N N N 46.232 109.323 11.082 0.465 3.362 -2.771 H19 3ZJ 56 3ZJ H20 H20 H 0 1 N N N 44.990 110.535 11.547 -1.029 3.420 -1.805 H20 3ZJ 57 3ZJ H21 H21 H 0 1 N N N 44.077 108.394 14.741 -0.963 4.259 0.548 H21 3ZJ 58 3ZJ H22 H22 H 0 1 N N N 45.443 109.559 14.786 0.578 4.799 1.257 H22 3ZJ 59 3ZJ H23 H23 H 0 1 N N N 43.858 110.060 14.106 -0.205 5.770 -0.012 H23 3ZJ 60 3ZJ H24 H24 H 0 1 N N N 35.319 107.993 9.760 -4.666 -3.024 0.429 H24 3ZJ 61 3ZJ H25 H25 H 0 1 N N N 38.516 108.862 7.000 -7.789 -0.391 -0.798 H25 3ZJ 62 3ZJ H26 H26 H 0 1 N N N 49.886 102.326 14.997 2.490 -4.465 3.280 H26 3ZJ 63 3ZJ H27 H27 H 0 1 N N N 48.343 102.853 15.749 2.063 -2.834 3.852 H27 3ZJ 64 3ZJ H28 H28 H 0 1 N N N 48.319 101.813 14.285 1.240 -3.524 2.432 H28 3ZJ 65 3ZJ H29 H29 H 0 1 N N N 42.204 107.285 10.069 -1.639 3.137 -0.139 H29 3ZJ 66 3ZJ H30 H30 H 0 1 N N N 39.565 108.438 8.558 -3.586 2.322 -0.893 H30 3ZJ 67 3ZJ H31 H31 H 0 1 N N N 40.437 109.281 10.914 -2.066 0.218 0.517 H31 3ZJ 68 3ZJ H32 H32 H 0 1 N N N 46.518 106.212 10.778 4.394 0.701 -0.319 H32 3ZJ 69 3ZJ H33 H33 H 0 1 N N N 42.751 110.635 8.002 -1.449 1.056 3.095 H33 3ZJ 70 3ZJ H35 H35 H 0 1 N N N 51.002 106.604 6.178 10.640 -0.503 -2.198 H35 3ZJ 71 3ZJ H36 H36 H 0 1 N N N 49.471 106.054 6.939 11.099 -2.116 -2.792 H36 3ZJ 72 3ZJ H37 H37 H 0 1 N N N 49.594 107.716 6.268 9.825 -1.192 -3.622 H37 3ZJ 73 3ZJ H38 H38 H 0 1 N N N 34.160 110.090 9.105 -6.027 -4.958 -0.258 H38 3ZJ 74 3ZJ H39 H39 H 0 1 N N N 37.379 110.987 6.387 -9.150 -2.325 -1.483 H39 3ZJ 75 3ZJ H40 H40 H 0 1 N N N 35.167 111.561 7.368 -8.266 -4.608 -1.219 H40 3ZJ 76 # 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 3ZJ C31 O23 SING N N 1 3ZJ C33 C29 DOUB Y N 2 3ZJ C33 C34 SING Y N 3 3ZJ C29 C20 SING Y N 4 3ZJ C34 C32 DOUB Y N 5 3ZJ O23 C25 SING N N 6 3ZJ N10 C17 SING N N 7 3ZJ N10 C18 SING N N 8 3ZJ C20 C11 SING N N 9 3ZJ C20 C28 DOUB Y N 10 3ZJ C32 C28 SING Y N 11 3ZJ C11 S35 SING N N 12 3ZJ C25 C22 SING N N 13 3ZJ C17 C4 SING N N 14 3ZJ C18 C7 SING N N 15 3ZJ N5 C7 SING N N 16 3ZJ N5 S35 SING N N 17 3ZJ C7 C4 SING N N 18 3ZJ C24 C22 SING N N 19 3ZJ C24 O19 SING N N 20 3ZJ S35 O36 DOUB N N 21 3ZJ S35 O37 DOUB N N 22 3ZJ C4 C3 SING N N 23 3ZJ O19 C9 SING N N 24 3ZJ O12 C1 DOUB N N 25 3ZJ C3 N2 SING N N 26 3ZJ C8 C9 DOUB Y N 27 3ZJ C8 C6 SING Y N 28 3ZJ C26 C15 SING N N 29 3ZJ C1 N2 SING N N 30 3ZJ C1 C6 SING N N 31 3ZJ N2 C15 SING N N 32 3ZJ C9 C13 SING Y N 33 3ZJ C6 C14 DOUB Y N 34 3ZJ C15 C27 SING N N 35 3ZJ C13 O21 SING N N 36 3ZJ C13 C16 DOUB Y N 37 3ZJ C14 C16 SING Y N 38 3ZJ O21 C30 SING N N 39 3ZJ C3 H1 SING N N 40 3ZJ C3 H2 SING N N 41 3ZJ C11 H3 SING N N 42 3ZJ C11 H4 SING N N 43 3ZJ C14 H5 SING N N 44 3ZJ C15 H6 SING N N 45 3ZJ C16 H7 SING N N 46 3ZJ C17 H8 SING N N 47 3ZJ C17 H9 SING N N 48 3ZJ C18 H10 SING N N 49 3ZJ C18 H11 SING N N 50 3ZJ C22 H12 SING N N 51 3ZJ C22 H13 SING N N 52 3ZJ C24 H14 SING N N 53 3ZJ C24 H15 SING N N 54 3ZJ C25 H16 SING N N 55 3ZJ C25 H17 SING N N 56 3ZJ C26 H18 SING N N 57 3ZJ C26 H19 SING N N 58 3ZJ C26 H20 SING N N 59 3ZJ C27 H21 SING N N 60 3ZJ C27 H22 SING N N 61 3ZJ C27 H23 SING N N 62 3ZJ C28 H24 SING N N 63 3ZJ C29 H25 SING N N 64 3ZJ C30 H26 SING N N 65 3ZJ C30 H27 SING N N 66 3ZJ C30 H28 SING N N 67 3ZJ C4 H29 SING N N 68 3ZJ N5 H30 SING N N 69 3ZJ C7 H31 SING N N 70 3ZJ C8 H32 SING N N 71 3ZJ N10 H33 SING N N 72 3ZJ C31 H35 SING N N 73 3ZJ C31 H36 SING N N 74 3ZJ C31 H37 SING N N 75 3ZJ C32 H38 SING N N 76 3ZJ C33 H39 SING N N 77 3ZJ C34 H40 SING N N 78 # 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 3ZJ SMILES ACDLabs 12.01 "O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)Cc3ccccc3" 3ZJ InChI InChI 1.03 "InChI=1S/C27H39N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h5-7,9-12,15,20,23-24,28-29H,8,13-14,16-19H2,1-4H3/t23-,24+/m0/s1" 3ZJ InChIKey InChI 1.03 WPSURGXSNWIBBJ-BJKOFHAPSA-N 3ZJ SMILES_CANONICAL CACTVS 3.385 "COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)Cc3ccccc3)C(C)C" 3ZJ SMILES CACTVS 3.385 "COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)Cc3ccccc3)C(C)C" 3ZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)N(C[C@@H]1CNC[C@H]1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC" 3ZJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)N(CC1CNCC1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC" # 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 3ZJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide" 3ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(phenylmethyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-yl-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 3ZJ "Create component" 2014-12-17 RCSB 3ZJ "Initial release" 2015-03-25 RCSB #