data_BJC # _chem_comp.id BJC _chem_comp.name ;(1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H51 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyclohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(3-isopropyl-benzylamino)-propyl]-amide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 561.798 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJC _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 3K5G _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 BJC N1 N1 N 0 1 N N N 27.637 8.252 19.553 -7.044 -1.199 -0.363 N1 BJC 1 BJC C2 C2 C 0 1 N N N 28.593 9.366 19.272 -7.680 -2.165 -1.250 C2 BJC 2 BJC C5 C5 C 0 1 N N N 29.789 9.581 20.245 -8.545 -3.139 -0.449 C5 BJC 3 BJC C8 C8 C 0 1 N N N 30.460 8.218 20.523 -9.473 -2.331 0.468 C8 BJC 4 BJC C11 C11 C 0 1 N N N 29.407 7.285 21.172 -8.617 -1.636 1.529 C11 BJC 5 BJC C14 C14 C 0 1 N N N 28.053 7.272 20.459 -7.463 -0.933 0.875 C14 BJC 6 BJC O15 O15 O 0 1 N N N 27.375 6.304 20.762 -6.879 -0.078 1.507 O15 BJC 7 BJC C16 C16 C 0 1 N N N 26.270 8.158 18.890 -5.870 -0.479 -0.860 C16 BJC 8 BJC C17 C17 C 0 1 N N S 26.268 6.845 17.998 -4.674 -0.764 0.050 C17 BJC 9 BJC C19 C19 C 0 1 N N N 27.431 6.823 16.945 -3.453 0.009 -0.455 C19 BJC 10 BJC C22 C22 C 0 1 N N R 27.527 5.523 16.105 -2.257 -0.276 0.456 C22 BJC 11 BJC C24 C24 C 0 1 N N N 26.126 5.163 15.493 -1.952 -1.775 0.443 C24 BJC 12 BJC C27 C27 C 0 1 N N N 25.042 5.061 16.601 -3.172 -2.548 0.948 C27 BJC 13 BJC C30 C30 C 0 1 N N N 24.901 6.423 17.350 -4.369 -2.263 0.037 C30 BJC 14 BJC C33 C33 C 0 1 N N N 28.621 5.720 15.080 -1.055 0.486 -0.041 C33 BJC 15 BJC O34 O34 O 0 1 N N N 28.356 5.951 13.904 -1.146 1.187 -1.027 O34 BJC 16 BJC N35 N35 N 0 1 N N N 29.908 5.631 15.543 0.121 0.387 0.609 N35 BJC 17 BJC C37 C37 C 0 1 N N S 31.104 5.794 14.709 1.290 1.127 0.126 C37 BJC 18 BJC C39 C39 C 0 1 N N R 31.784 4.423 14.431 2.567 0.419 0.584 C39 BJC 19 BJC O41 O41 O 0 1 N N N 32.975 4.594 13.649 2.652 0.466 2.010 O41 BJC 20 BJC C43 C43 C 0 1 N N N 30.844 3.493 13.617 3.784 1.120 -0.023 C43 BJC 21 BJC N46 N46 N 0 1 N N N 31.505 2.243 13.180 5.001 0.371 0.318 N46 BJC 22 BJC C48 C48 C 0 1 N N N 30.780 1.480 12.119 6.192 1.015 -0.250 C48 BJC 23 BJC C51 C51 C 0 1 Y N N 30.708 2.284 10.797 7.418 0.221 0.120 C51 BJC 24 BJC C52 C52 C 0 1 Y N N 31.886 2.724 10.150 7.858 -0.796 -0.706 C52 BJC 25 BJC C54 C54 C 0 1 Y N N 31.837 3.463 8.935 8.982 -1.525 -0.367 C54 BJC 26 BJC C55 C55 C 0 1 Y N N 30.569 3.754 8.373 9.667 -1.237 0.799 C55 BJC 27 BJC C57 C57 C 0 1 Y N N 29.379 3.317 9.013 9.227 -0.220 1.625 C57 BJC 28 BJC C59 C59 C 0 1 Y N N 29.445 2.583 10.220 8.105 0.512 1.284 C59 BJC 29 BJC C61 C61 C 0 1 N N N 33.140 3.924 8.240 9.462 -2.634 -1.267 C61 BJC 30 BJC C63 C63 C 0 1 N N N 33.632 5.262 8.831 10.884 -2.328 -1.740 C63 BJC 31 BJC C67 C67 C 0 1 N N N 34.295 2.889 8.211 9.453 -3.956 -0.497 C67 BJC 32 BJC C71 C71 C 0 1 N N N 32.074 6.787 15.435 1.263 2.548 0.692 C71 BJC 33 BJC C74 C74 C 0 1 Y N N 31.532 8.184 15.792 0.069 3.285 0.143 C74 BJC 34 BJC C75 C75 C 0 1 Y N N 30.435 8.788 15.105 -1.138 3.243 0.814 C75 BJC 35 BJC C77 C77 C 0 1 Y N N 29.982 10.082 15.474 -2.233 3.920 0.310 C77 BJC 36 BJC C79 C79 C 0 1 Y N N 30.618 10.778 16.528 -2.121 4.638 -0.865 C79 BJC 37 BJC C81 C81 C 0 1 Y N N 31.709 10.187 17.217 -0.913 4.681 -1.536 C81 BJC 38 BJC C83 C83 C 0 1 Y N N 32.159 8.895 16.849 0.183 4.008 -1.030 C83 BJC 39 BJC C85 C85 C 0 1 N N N 25.959 9.417 17.987 -5.551 -0.944 -2.283 C85 BJC 40 BJC C89 C89 C 0 1 N N N 25.078 8.200 19.915 -6.158 1.024 -0.868 C89 BJC 41 BJC H2 H2 H 0 1 N N N 29.027 9.165 18.281 -8.304 -1.637 -1.970 H2 BJC 42 BJC H2A H2A H 0 1 N N N 28.005 10.295 19.287 -6.911 -2.723 -1.785 H2A BJC 43 BJC H5 H5 H 0 1 N N N 30.519 10.266 19.789 -9.142 -3.744 -1.131 H5 BJC 44 BJC H5A H5A H 0 1 N N N 29.425 10.013 21.189 -7.907 -3.785 0.154 H5A BJC 45 BJC H8 H8 H 0 1 N N N 30.820 7.779 19.581 -10.009 -1.585 -0.119 H8 BJC 46 BJC H8A H8A H 0 1 N N N 31.313 8.352 21.205 -10.185 -3.000 0.951 H8A BJC 47 BJC H11 H11 H 0 1 N N N 29.807 6.261 21.156 -9.227 -0.908 2.066 H11 BJC 48 BJC H11A H11A H 0 0 N N N 29.242 7.628 22.204 -8.239 -2.378 2.232 H11A BJC 49 BJC H17 H17 H 0 1 N N N 26.452 6.062 18.748 -4.908 -0.449 1.067 H17 BJC 50 BJC H19 H19 H 0 1 N N N 27.268 7.659 16.249 -3.219 -0.306 -1.472 H19 BJC 51 BJC H19A H19A H 0 0 N N N 28.379 6.939 17.491 -3.670 1.077 -0.446 H19A BJC 52 BJC H22 H22 H 0 1 N N N 27.798 4.654 16.723 -2.491 0.039 1.473 H22 BJC 53 BJC H24 H24 H 0 1 N N N 25.835 5.949 14.780 -1.718 -2.090 -0.574 H24 BJC 54 BJC H24A H24A H 0 0 N N N 26.200 4.195 14.976 -1.100 -1.978 1.092 H24A BJC 55 BJC H27 H27 H 0 1 N N N 24.078 4.801 16.140 -2.955 -3.616 0.939 H27 BJC 56 BJC H27A H27A H 0 0 N N N 25.333 4.281 17.320 -3.407 -2.233 1.965 H27A BJC 57 BJC H30 H30 H 0 1 N N N 24.145 6.321 18.142 -5.238 -2.813 0.397 H30 BJC 58 BJC H30A H30A H 0 0 N N N 24.589 7.197 16.633 -4.135 -2.578 -0.980 H30A BJC 59 BJC HN35 HN35 H 0 0 N N N 30.041 5.442 16.516 0.194 -0.174 1.397 HN35 BJC 60 BJC H37 H37 H 0 1 N N N 30.827 6.207 13.728 1.268 1.169 -0.963 H37 BJC 61 BJC H39 H39 H 0 1 N N N 32.018 3.981 15.411 2.544 -0.620 0.256 H39 BJC 62 BJC HO41 HO41 H 0 0 N N N 33.375 3.747 13.490 2.677 1.362 2.373 HO41 BJC 63 BJC H43 H43 H 0 1 N N N 29.986 3.227 14.252 3.675 1.162 -1.107 H43 BJC 64 BJC H43A H43A H 0 0 N N N 30.509 4.038 12.722 3.856 2.132 0.374 H43A BJC 65 BJC HN46 HN46 H 0 0 N N N 32.404 2.487 12.817 5.090 0.262 1.317 HN46 BJC 66 BJC H48 H48 H 0 1 N N N 31.313 0.536 11.933 6.100 1.057 -1.336 H48 BJC 67 BJC H48A H48A H 0 0 N N N 29.757 1.273 12.466 6.282 2.027 0.146 H48A BJC 68 BJC H52 H52 H 0 1 N N N 32.846 2.494 10.589 7.323 -1.021 -1.617 H52 BJC 69 BJC H55 H55 H 0 1 N N N 30.507 4.313 7.451 10.545 -1.807 1.065 H55 BJC 70 BJC H57 H57 H 0 1 N N N 28.419 3.546 8.576 9.761 0.005 2.536 H57 BJC 71 BJC H59 H59 H 0 1 N N N 28.537 2.251 10.702 7.764 1.309 1.927 H59 BJC 72 BJC H61 H61 H 0 1 N N N 32.853 4.051 7.186 8.801 -2.712 -2.131 H61 BJC 73 BJC H63 H63 H 0 1 N N N 34.558 5.570 8.323 11.231 -3.131 -2.392 H63 BJC 74 BJC H63A H63A H 0 0 N N N 32.861 6.033 8.686 10.890 -1.387 -2.289 H63A BJC 75 BJC H63B H63B H 0 0 N N N 33.828 5.138 9.906 11.545 -2.250 -0.877 H63B BJC 76 BJC H67 H67 H 0 1 N N N 35.164 3.323 7.696 8.440 -4.174 -0.160 H67 BJC 77 BJC H67A H67A H 0 0 N N N 34.575 2.623 9.241 9.800 -4.758 -1.149 H67A BJC 78 BJC H67B H67B H 0 0 N N N 33.965 1.986 7.676 10.114 -3.878 0.366 H67B BJC 79 BJC H71 H71 H 0 1 N N N 32.370 6.309 16.381 1.195 2.505 1.779 H71 BJC 80 BJC H71A H71A H 0 0 N N N 32.933 6.940 14.765 2.176 3.070 0.406 H71A BJC 81 BJC H75 H75 H 0 1 N N N 29.947 8.257 14.300 -1.226 2.682 1.733 H75 BJC 82 BJC H77 H77 H 0 1 N N N 29.153 10.534 14.950 -3.177 3.886 0.835 H77 BJC 83 BJC H79 H79 H 0 1 N N N 30.273 11.762 16.809 -2.977 5.166 -1.259 H79 BJC 84 BJC H81 H81 H 0 1 N N N 32.195 10.721 18.020 -0.826 5.242 -2.455 H81 BJC 85 BJC H83 H83 H 0 1 N N N 32.987 8.447 17.378 1.128 4.045 -1.553 H83 BJC 86 BJC H85 H85 H 0 1 N N N 24.965 9.305 17.530 -6.403 -0.741 -2.931 H85 BJC 87 BJC H85A H85A H 0 0 N N N 25.977 10.326 18.606 -4.677 -0.409 -2.653 H85A BJC 88 BJC H85B H85B H 0 0 N N N 26.719 9.497 17.196 -5.345 -2.015 -2.277 H85B BJC 89 BJC H89 H89 H 0 1 N N N 24.124 8.128 19.372 -6.385 1.356 0.145 H89 BJC 90 BJC H89A H89A H 0 0 N N N 25.166 7.356 20.614 -5.284 1.560 -1.239 H89A BJC 91 BJC H89B H89B H 0 0 N N N 25.110 9.146 20.476 -7.010 1.227 -1.517 H89B BJC 92 # # 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 BJC N1 C2 SING N N 1 BJC N1 C14 SING N N 2 BJC N1 C16 SING N N 3 BJC C2 C5 SING N N 4 BJC C5 C8 SING N N 5 BJC C8 C11 SING N N 6 BJC C11 C14 SING N N 7 BJC C14 O15 DOUB N N 8 BJC C16 C17 SING N N 9 BJC C16 C85 SING N N 10 BJC C16 C89 SING N N 11 BJC C17 C19 SING N N 12 BJC C17 C30 SING N N 13 BJC C19 C22 SING N N 14 BJC C22 C24 SING N N 15 BJC C22 C33 SING N N 16 BJC C24 C27 SING N N 17 BJC C27 C30 SING N N 18 BJC C33 O34 DOUB N N 19 BJC C33 N35 SING N N 20 BJC N35 C37 SING N N 21 BJC C37 C39 SING N N 22 BJC C37 C71 SING N N 23 BJC C39 O41 SING N N 24 BJC C39 C43 SING N N 25 BJC C43 N46 SING N N 26 BJC N46 C48 SING N N 27 BJC C48 C51 SING N N 28 BJC C51 C52 DOUB Y N 29 BJC C51 C59 SING Y N 30 BJC C52 C54 SING Y N 31 BJC C54 C55 DOUB Y N 32 BJC C54 C61 SING N N 33 BJC C55 C57 SING Y N 34 BJC C57 C59 DOUB Y N 35 BJC C61 C63 SING N N 36 BJC C61 C67 SING N N 37 BJC C71 C74 SING N N 38 BJC C74 C75 DOUB Y N 39 BJC C74 C83 SING Y N 40 BJC C75 C77 SING Y N 41 BJC C77 C79 DOUB Y N 42 BJC C79 C81 SING Y N 43 BJC C81 C83 DOUB Y N 44 BJC C2 H2 SING N N 45 BJC C2 H2A SING N N 46 BJC C5 H5 SING N N 47 BJC C5 H5A SING N N 48 BJC C8 H8 SING N N 49 BJC C8 H8A SING N N 50 BJC C11 H11 SING N N 51 BJC C11 H11A SING N N 52 BJC C17 H17 SING N N 53 BJC C19 H19 SING N N 54 BJC C19 H19A SING N N 55 BJC C22 H22 SING N N 56 BJC C24 H24 SING N N 57 BJC C24 H24A SING N N 58 BJC C27 H27 SING N N 59 BJC C27 H27A SING N N 60 BJC C30 H30 SING N N 61 BJC C30 H30A SING N N 62 BJC N35 HN35 SING N N 63 BJC C37 H37 SING N N 64 BJC C39 H39 SING N N 65 BJC O41 HO41 SING N N 66 BJC C43 H43 SING N N 67 BJC C43 H43A SING N N 68 BJC N46 HN46 SING N N 69 BJC C48 H48 SING N N 70 BJC C48 H48A SING N N 71 BJC C52 H52 SING N N 72 BJC C55 H55 SING N N 73 BJC C57 H57 SING N N 74 BJC C59 H59 SING N N 75 BJC C61 H61 SING N N 76 BJC C63 H63 SING N N 77 BJC C63 H63A SING N N 78 BJC C63 H63B SING N N 79 BJC C67 H67 SING N N 80 BJC C67 H67A SING N N 81 BJC C67 H67B SING N N 82 BJC C71 H71 SING N N 83 BJC C71 H71A SING N N 84 BJC C75 H75 SING N N 85 BJC C77 H77 SING N N 86 BJC C79 H79 SING N N 87 BJC C81 H81 SING N N 88 BJC C83 H83 SING N N 89 BJC C85 H85 SING N N 90 BJC C85 H85A SING N N 91 BJC C85 H85B SING N N 92 BJC C89 H89 SING N N 93 BJC C89 H89A SING N N 94 BJC C89 H89B SING N N 95 # # 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 BJC SMILES_CANONICAL CACTVS 3.352 "CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)c1" BJC SMILES CACTVS 3.352 "CC(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CCC[CH](C3)C(C)(C)N4CCCCC4=O)c1" BJC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)O" BJC SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CCCC(C3)C(C)(C)N4CCCCC4=O)O" BJC InChI InChI 1.03 "InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/t29-,30+,31+,32-/m1/s1" BJC InChIKey InChI 1.03 MFPZDLDVZIAMTN-OKDNLZPVSA-N # _pdbx_chem_comp_identifier.comp_id BJC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(1R,3S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(2-oxopiperidin-1-yl)propan-2-yl]cyclohexane-1-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 BJC "Create component" 2009-12-11 RCSB BJC "Modify aromatic_flag" 2011-06-04 RCSB BJC "Modify descriptor" 2011-06-04 RCSB BJC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BJC _pdbx_chem_comp_synonyms.name "(1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyclohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(3-isopropyl-benzylamino)-propyl]-amide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##