data_E4J # _chem_comp.id E4J _chem_comp.name "2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H42 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-04 _chem_comp.pdbx_modified_date 2020-05-29 _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 498.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4J _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 5QCR _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 E4J C3 C1 C 0 1 N N S 31.266 6.107 14.911 -1.159 -0.881 0.651 C3 E4J 1 E4J C5 C2 C 0 1 N N S 31.751 4.697 14.507 -2.496 -0.146 0.778 C5 E4J 2 E4J O7 O1 O 0 1 N N N 32.334 3.988 15.601 -2.553 0.522 2.039 O7 E4J 3 E4J C12 C3 C 0 1 N N R 31.140 2.907 12.808 -4.012 1.518 -0.304 C12 E4J 4 E4J C18 C4 C 0 1 N N N 31.287 3.623 11.481 -5.053 0.480 -0.636 C18 E4J 5 E4J C14 C5 C 0 1 N N N 30.205 1.731 12.625 -4.084 2.657 -1.324 C14 E4J 6 E4J C22 C6 C 0 1 N N N 32.673 4.057 9.554 -7.369 -0.193 -0.980 C22 E4J 7 E4J C25 C7 C 0 1 N N N 33.977 3.677 8.993 -8.759 0.445 -0.935 C25 E4J 8 E4J C28 C8 C 0 1 N N N 33.924 3.618 7.481 -9.816 -0.609 -1.272 C28 E4J 9 E4J C31 C9 C 0 1 N N N 33.863 4.976 6.839 -11.205 0.030 -1.226 C31 E4J 10 E4J C35 C10 C 0 1 N N N 32.397 7.022 15.411 -1.033 -1.907 1.778 C35 E4J 11 E4J C38 C11 C 0 1 Y N N 31.861 8.331 15.986 0.225 -2.715 1.583 C38 E4J 12 E4J C39 C12 C 0 1 Y N N 32.242 8.768 17.247 1.413 -2.291 2.148 C39 E4J 13 E4J C41 C13 C 0 1 Y N N 31.741 9.951 17.776 2.566 -3.031 1.969 C41 E4J 14 E4J C43 C14 C 0 1 Y N N 30.848 10.714 17.052 2.532 -4.196 1.226 C43 E4J 15 E4J C45 C15 C 0 1 Y N N 30.455 10.294 15.800 1.343 -4.620 0.661 C45 E4J 16 E4J C47 C16 C 0 1 Y N N 30.953 9.105 15.270 0.189 -3.882 0.844 C47 E4J 17 E4J C49 C17 C 0 1 N N N 28.915 6.303 15.574 1.131 -0.196 0.179 C49 E4J 18 E4J C51 C18 C 0 1 Y N N 27.905 6.442 16.670 2.242 0.780 0.273 C51 E4J 19 E4J C52 C19 C 0 1 Y N N 28.294 7.157 17.796 3.484 0.508 -0.305 C52 E4J 20 E4J C54 C20 C 0 1 Y N N 27.351 7.369 18.802 4.500 1.450 -0.195 C54 E4J 21 E4J C56 C21 C 0 1 Y N N 25.720 6.298 17.606 3.136 2.886 1.001 C56 E4J 22 E4J C57 C22 C 0 1 Y N N 26.577 6.033 16.533 2.072 1.999 0.936 C57 E4J 23 E4J C60 C23 C 0 1 N N N 23.883 5.413 16.358 4.116 4.939 1.685 C60 E4J 24 E4J C66 C24 C 0 1 N N N 28.904 8.847 20.161 5.972 -0.068 -1.476 C66 E4J 25 E4J C69 C25 C 0 1 N N N 29.678 8.376 21.381 7.408 -0.101 -2.003 C69 E4J 26 E4J C72 C26 C 0 1 N N N 30.541 7.174 21.081 7.650 -1.417 -2.745 C72 E4J 27 E4J C75 C27 C 0 1 N N N 30.885 6.296 22.298 9.086 -1.449 -3.272 C75 E4J 28 E4J C9 C28 C 0 1 N N N 30.635 3.853 13.900 -2.622 0.880 -0.350 C9 E4J 29 E4J N1 N1 N 0 1 N N N 30.194 6.090 15.909 -0.061 0.084 0.743 N1 E4J 30 E4J N20 N2 N 0 1 N N N 32.424 3.437 10.824 -6.358 0.817 -0.657 N20 E4J 31 E4J N55 N3 N 0 1 Y N N 26.083 6.944 18.712 4.300 2.592 0.446 N55 E4J 32 E4J N64 N4 N 0 1 N N N 27.695 8.053 19.984 5.741 1.191 -0.765 N64 E4J 33 E4J O19 O2 O 0 1 N N N 30.397 4.357 11.065 -4.716 -0.658 -0.885 O19 E4J 34 E4J O50 O3 O 0 1 N N N 28.588 6.466 14.407 1.294 -1.248 -0.405 O50 E4J 35 E4J O59 O4 O 0 1 N N N 24.424 5.902 17.591 2.983 4.070 1.646 O59 E4J 36 E4J H1 H1 H 0 1 N N N 30.863 6.573 14.000 -1.115 -1.391 -0.312 H1 E4J 37 E4J H2 H2 H 0 1 N N N 32.518 4.831 13.730 -3.313 -0.864 0.709 H2 E4J 38 E4J H3 H3 H 0 1 N N N 33.030 4.510 15.982 -1.854 1.177 2.170 H3 E4J 39 E4J H4 H4 H 0 1 N N N 32.127 2.526 13.110 -4.198 1.913 0.694 H4 E4J 40 E4J H5 H5 H 0 1 N N N 30.089 1.202 13.582 -3.290 3.376 -1.123 H5 E4J 41 E4J H6 H6 H 0 1 N N N 29.223 2.093 12.285 -3.962 2.253 -2.329 H6 E4J 42 E4J H7 H7 H 0 1 N N N 30.623 1.044 11.874 -5.052 3.153 -1.247 H7 E4J 43 E4J H8 H8 H 0 1 N N N 32.648 5.149 9.683 -7.318 -1.004 -0.254 H8 E4J 44 E4J H9 H9 H 0 1 N N N 31.883 3.753 8.851 -7.183 -0.587 -1.979 H9 E4J 45 E4J H10 H10 H 0 1 N N N 34.261 2.688 9.381 -8.945 0.840 0.064 H10 E4J 46 E4J H11 H11 H 0 1 N N N 34.729 4.420 9.297 -8.810 1.256 -1.661 H11 E4J 47 E4J H12 H12 H 0 1 N N N 33.030 3.050 7.184 -9.629 -1.003 -2.271 H12 E4J 48 E4J H13 H13 H 0 1 N N N 34.824 3.100 7.119 -9.764 -1.420 -0.545 H13 E4J 49 E4J H14 H14 H 0 1 N N N 33.827 4.864 5.745 -11.392 0.424 -0.228 H14 E4J 50 E4J H15 H15 H 0 1 N N N 32.962 5.504 7.183 -11.257 0.840 -1.953 H15 E4J 51 E4J H16 H16 H 0 1 N N N 34.756 5.554 7.119 -11.958 -0.721 -1.467 H16 E4J 52 E4J H17 H17 H 0 1 N N N 32.961 6.494 16.194 -0.987 -1.390 2.737 H17 E4J 53 E4J H18 H18 H 0 1 N N N 33.067 7.252 14.569 -1.897 -2.572 1.764 H18 E4J 54 E4J H19 H19 H 0 1 N N N 32.938 8.180 17.826 1.440 -1.381 2.729 H19 E4J 55 E4J H20 H20 H 0 1 N N N 32.052 10.275 18.758 3.495 -2.700 2.411 H20 E4J 56 E4J H21 H21 H 0 1 N N N 30.460 11.634 17.464 3.433 -4.775 1.086 H21 E4J 57 E4J H22 H22 H 0 1 N N N 29.759 10.888 15.227 1.316 -5.530 0.079 H22 E4J 58 E4J H23 H23 H 0 1 N N N 30.630 8.781 14.292 -0.739 -4.214 0.403 H23 E4J 59 E4J H24 H24 H 0 1 N N N 29.300 7.539 17.890 3.653 -0.421 -0.829 H24 E4J 60 E4J H25 H25 H 0 1 N N N 26.228 5.535 15.640 1.124 2.246 1.391 H25 E4J 61 E4J H26 H26 H 0 1 N N N 22.829 5.133 16.505 3.858 5.848 2.229 H26 E4J 62 E4J H27 H27 H 0 1 N N N 23.950 6.199 15.591 4.943 4.437 2.187 H27 E4J 63 E4J H28 H28 H 0 1 N N N 24.454 4.532 16.031 4.411 5.197 0.668 H28 E4J 64 E4J H29 H29 H 0 1 N N N 29.538 8.744 19.268 5.277 -0.147 -2.312 H29 E4J 65 E4J H30 H30 H 0 1 N N N 28.627 9.903 20.294 5.816 -0.904 -0.794 H30 E4J 66 E4J H31 H31 H 0 1 N N N 30.322 9.196 21.730 7.565 0.735 -2.685 H31 E4J 67 E4J H32 H32 H 0 1 N N N 28.963 8.109 22.173 8.104 -0.023 -1.167 H32 E4J 68 E4J H33 H33 H 0 1 N N N 30.010 6.548 20.348 7.494 -2.253 -2.063 H33 E4J 69 E4J H34 H34 H 0 1 N N N 31.484 7.533 20.642 6.955 -1.495 -3.581 H34 E4J 70 E4J H35 H35 H 0 1 N N N 31.513 5.452 21.976 9.242 -0.614 -3.954 H35 E4J 71 E4J H36 H36 H 0 1 N N N 31.431 6.897 23.041 9.781 -1.371 -2.436 H36 E4J 72 E4J H37 H37 H 0 1 N N N 29.957 5.912 22.747 9.258 -2.387 -3.801 H37 E4J 73 E4J H38 H38 H 0 1 N N N 29.882 4.526 13.463 -1.864 1.653 -0.225 H38 E4J 74 E4J H39 H39 H 0 1 N N N 30.172 3.254 14.698 -2.481 0.384 -1.310 H39 E4J 75 E4J H40 H40 H 0 1 N N N 30.423 5.915 16.866 -0.191 0.924 1.210 H40 E4J 76 E4J H41 H41 H 0 1 N N N 33.127 2.849 11.224 -6.627 1.727 -0.459 H41 E4J 77 E4J H42 H42 H 0 1 N N N 26.935 8.678 20.163 6.454 1.845 -0.692 H42 E4J 78 # # 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 E4J C31 C28 SING N N 1 E4J C28 C25 SING N N 2 E4J C25 C22 SING N N 3 E4J C22 N20 SING N N 4 E4J N20 C18 SING N N 5 E4J O19 C18 DOUB N N 6 E4J C18 C12 SING N N 7 E4J C14 C12 SING N N 8 E4J C12 C9 SING N N 9 E4J C9 C5 SING N N 10 E4J O50 C49 DOUB N N 11 E4J C5 C3 SING N N 12 E4J C5 O7 SING N N 13 E4J C3 C35 SING N N 14 E4J C3 N1 SING N N 15 E4J C47 C45 DOUB Y N 16 E4J C47 C38 SING Y N 17 E4J C35 C38 SING N N 18 E4J C49 N1 SING N N 19 E4J C49 C51 SING N N 20 E4J C45 C43 SING Y N 21 E4J C38 C39 DOUB Y N 22 E4J C60 O59 SING N N 23 E4J C57 C51 DOUB Y N 24 E4J C57 C56 SING Y N 25 E4J C51 C52 SING Y N 26 E4J C43 C41 DOUB Y N 27 E4J C39 C41 SING Y N 28 E4J O59 C56 SING N N 29 E4J C56 N55 DOUB Y N 30 E4J C52 C54 DOUB Y N 31 E4J N55 C54 SING Y N 32 E4J C54 N64 SING N N 33 E4J N64 C66 SING N N 34 E4J C66 C69 SING N N 35 E4J C72 C69 SING N N 36 E4J C72 C75 SING N N 37 E4J C3 H1 SING N N 38 E4J C5 H2 SING N N 39 E4J O7 H3 SING N N 40 E4J C12 H4 SING N N 41 E4J C14 H5 SING N N 42 E4J C14 H6 SING N N 43 E4J C14 H7 SING N N 44 E4J C22 H8 SING N N 45 E4J C22 H9 SING N N 46 E4J C25 H10 SING N N 47 E4J C25 H11 SING N N 48 E4J C28 H12 SING N N 49 E4J C28 H13 SING N N 50 E4J C31 H14 SING N N 51 E4J C31 H15 SING N N 52 E4J C31 H16 SING N N 53 E4J C35 H17 SING N N 54 E4J C35 H18 SING N N 55 E4J C39 H19 SING N N 56 E4J C41 H20 SING N N 57 E4J C43 H21 SING N N 58 E4J C45 H22 SING N N 59 E4J C47 H23 SING N N 60 E4J C52 H24 SING N N 61 E4J C57 H25 SING N N 62 E4J C60 H26 SING N N 63 E4J C60 H27 SING N N 64 E4J C60 H28 SING N N 65 E4J C66 H29 SING N N 66 E4J C66 H30 SING N N 67 E4J C69 H31 SING N N 68 E4J C69 H32 SING N N 69 E4J C72 H33 SING N N 70 E4J C72 H34 SING N N 71 E4J C75 H35 SING N N 72 E4J C75 H36 SING N N 73 E4J C75 H37 SING N N 74 E4J C9 H38 SING N N 75 E4J C9 H39 SING N N 76 E4J N1 H40 SING N N 77 E4J N20 H41 SING N N 78 E4J N64 H42 SING N N 79 # # 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 E4J SMILES ACDLabs 12.01 "C(Cc1ccccc1)(NC(c2cc(NCCCC)nc(c2)OC)=O)C(O)CC(C(NCCCC)=O)C" E4J InChI InChI 1.03 "InChI=1S/C28H42N4O4/c1-5-7-14-29-25-18-22(19-26(32-25)36-4)28(35)31-23(17-21-12-10-9-11-13-21)24(33)16-20(3)27(34)30-15-8-6-2/h9-13,18-20,23-24,33H,5-8,14-17H2,1-4H3,(H,29,32)(H,30,34)(H,31,35)/t20-,23+,24+/m1/s1" E4J InChIKey InChI 1.03 XXAQWIHKXZOYLW-QDSKXPNFSA-N E4J SMILES_CANONICAL CACTVS 3.385 "CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2" E4J SMILES CACTVS 3.385 "CCCCNC(=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2" E4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCNc1cc(cc(n1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@@H](C)C(=O)NCCCC)O" E4J SMILES "OpenEye OEToolkits" 2.0.6 "CCCCNc1cc(cc(n1)OC)C(=O)NC(Cc2ccccc2)C(CC(C)C(=O)NCCCC)O" # # 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 E4J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide" E4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(butylamino)-~{N}-[(2~{S},3~{S},5~{R})-6-(butylamino)-5-methyl-3-oxidanyl-6-oxidanylidene-1-phenyl-hexan-2-yl]-6-methoxy-pyridine-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 E4J "Create component" 2017-12-04 RCSB E4J "Initial release" 2020-06-03 RCSB ##