data_79E # _chem_comp.id 79E _chem_comp.name JC96 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H35 N4 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-15 _chem_comp.pdbx_modified_date 2016-12-16 _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 470.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79E _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 5LWD _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 79E O3 O1 O 0 1 N N N 11.894 42.039 -8.911 3.039 -0.208 1.837 O3 79E 1 79E C4 C1 C 0 1 N N S 8.126 41.886 -4.298 -4.391 1.842 0.509 C4 79E 2 79E C5 C2 C 0 1 N N N 8.921 39.572 -3.950 -2.897 -0.082 0.460 C5 79E 3 79E O4 O2 O 0 1 N N N 13.258 40.724 -10.120 4.684 -0.430 0.365 O4 79E 4 79E C6 C3 C 0 1 N N S 10.143 38.704 -3.671 -2.411 -1.364 -0.166 C6 79E 5 79E N1 N1 N 0 1 N N N 11.299 39.129 -4.467 -1.298 -1.904 0.626 N1 79E 6 79E C7 C4 C 0 1 N N N 10.505 38.749 -2.189 -3.555 -2.381 -0.198 C7 79E 7 79E C8 C5 C 0 1 N N N 9.454 38.237 -1.213 -3.105 -3.630 -0.959 C8 79E 8 79E N2 N2 N 0 1 N N N 12.679 40.094 -8.077 2.822 -1.836 0.343 N2 79E 9 79E C9 C6 C 0 1 N N N 9.815 38.625 0.205 -4.192 -4.703 -0.865 C9 79E 10 79E O5 O3 O 0 1 N N N 9.574 42.843 -5.942 -5.671 0.372 1.841 O5 79E 11 79E C10 C7 C 0 1 N N N 9.240 36.726 -1.358 -2.867 -3.273 -2.427 C10 79E 12 79E C11 C8 C 0 1 N N N 12.008 40.279 -6.796 1.532 -2.241 0.906 C11 79E 13 79E C12 C9 C 0 1 N N N 12.552 41.037 -9.023 3.499 -0.803 0.883 C12 79E 14 79E N3 N3 N 0 1 N N N 7.368 43.354 -6.076 -5.956 2.524 2.300 N3 79E 15 79E C13 C10 C 0 1 N N N 13.657 41.850 -10.990 5.357 0.691 0.997 C13 79E 16 79E C14 C11 C 0 1 Y N N 15.011 41.375 -11.448 6.658 0.961 0.287 C14 79E 17 79E C15 C12 C 0 1 Y N N 15.148 40.762 -12.684 7.815 0.326 0.699 C15 79E 18 79E C20 C13 C 0 1 N N N 8.409 42.719 -5.542 -5.385 1.526 1.597 C20 79E 19 79E N N4 N 0 1 N N N 9.163 40.864 -4.167 -3.919 0.595 -0.099 N 79E 20 79E O O4 O 0 1 N N N 7.793 39.080 -3.893 -2.367 0.340 1.466 O 79E 21 79E P P1 P 0 1 N N N 11.508 38.728 -6.049 0.184 -1.438 -0.022 P 79E 22 79E O2 O5 O 0 1 N N N 10.200 38.291 -6.580 0.325 0.032 0.076 O2 79E 23 79E O1 O6 O 0 1 N N N 12.599 37.684 -6.263 0.258 -1.883 -1.567 O1 79E 24 79E C19 C14 C 0 1 Y N N 16.148 41.548 -10.665 6.694 1.840 -0.779 C19 79E 25 79E C18 C15 C 0 1 Y N N 17.385 41.105 -11.102 7.888 2.088 -1.431 C18 79E 26 79E C17 C16 C 0 1 Y N N 17.504 40.473 -12.331 9.045 1.457 -1.016 C17 79E 27 79E C16 C17 C 0 1 Y N N 16.384 40.304 -13.119 9.009 0.575 0.048 C16 79E 28 79E C3 C18 C 0 1 N N N 8.300 43.017 -3.273 -5.063 2.708 -0.558 C3 79E 29 79E C1 C19 C 0 1 N N N 7.883 42.811 -1.858 -4.024 3.133 -1.598 C1 79E 30 79E C2 C20 C 0 1 N N N 9.059 42.321 -1.099 -4.717 3.893 -2.730 C2 79E 31 79E C C21 C 0 1 N N N 7.445 44.144 -1.268 -2.982 4.039 -0.938 C 79E 32 79E H1 H1 H 0 1 N N N 7.106 41.475 -4.293 -3.545 2.381 0.936 H1 79E 33 79E H2 H2 H 0 1 N N N 9.893 37.665 -3.932 -2.072 -1.167 -1.183 H2 79E 34 79E H3 H3 H 0 1 N N N 12.104 38.780 -3.988 -1.360 -2.909 0.700 H3 79E 35 79E H4 H4 H 0 1 N N N 11.413 38.144 -2.049 -3.826 -2.655 0.822 H4 79E 36 79E H5 H5 H 0 1 N N N 10.719 39.796 -1.930 -4.418 -1.941 -0.697 H5 79E 37 79E H6 H6 H 0 1 N N N 8.503 38.730 -1.462 -2.182 -4.009 -0.522 H6 79E 38 79E H7 H7 H 0 1 N N N 13.227 39.275 -8.248 3.189 -2.310 -0.419 H7 79E 39 79E H8 H8 H 0 1 N N N 9.047 38.248 0.896 -5.116 -4.323 -1.301 H8 79E 40 79E H9 H9 H 0 1 N N N 10.790 38.188 0.468 -3.872 -5.592 -1.407 H9 79E 41 79E H10 H10 H 0 1 N N N 9.871 39.721 0.282 -4.362 -4.957 0.182 H10 79E 42 79E H11 H11 H 0 1 N N N 8.477 36.393 -0.640 -3.790 -2.894 -2.864 H11 79E 43 79E H12 H12 H 0 1 N N N 8.904 36.500 -2.381 -2.092 -2.509 -2.494 H12 79E 44 79E H13 H13 H 0 1 N N N 10.186 36.201 -1.158 -2.547 -4.163 -2.970 H13 79E 45 79E H14 H14 H 0 1 N N N 12.695 40.795 -6.110 1.428 -3.324 0.834 H14 79E 46 79E H15 H15 H 0 1 N N N 11.113 40.899 -6.953 1.482 -1.940 1.953 H15 79E 47 79E H16 H16 H 0 1 N N N 7.503 43.975 -6.848 -6.595 2.320 3.000 H16 79E 48 79E H17 H17 H 0 1 N N N 6.451 43.210 -5.705 -5.727 3.446 2.105 H17 79E 49 79E H18 H18 H 0 1 N N N 13.726 42.793 -10.428 4.721 1.575 0.941 H18 79E 50 79E H19 H19 H 0 1 N N N 12.964 41.976 -11.835 5.556 0.453 2.042 H19 79E 51 79E H20 H20 H 0 1 N N N 14.281 40.639 -13.317 7.786 -0.364 1.529 H20 79E 52 79E H21 H21 H 0 1 N N N 10.117 41.154 -4.245 -4.343 0.257 -0.903 H21 79E 53 79E H22 H22 H 0 1 N N N 12.232 36.929 -6.707 0.098 -2.825 -1.714 H22 79E 54 79E H23 H23 H 0 1 N N N 16.065 42.034 -9.704 5.789 2.333 -1.104 H23 79E 55 79E H24 H24 H 0 1 N N N 18.259 41.252 -10.485 7.916 2.774 -2.264 H24 79E 56 79E H25 H25 H 0 1 N N N 18.466 40.116 -12.668 9.978 1.650 -1.525 H25 79E 57 79E H26 H26 H 0 1 N N N 16.469 39.814 -14.077 9.913 0.079 0.369 H26 79E 58 79E H27 H27 H 0 1 N N N 9.371 43.267 -3.255 -5.852 2.136 -1.046 H27 79E 59 79E H28 H28 H 0 1 N N N 7.729 43.878 -3.650 -5.492 3.594 -0.090 H28 79E 60 79E H29 H29 H 0 1 N N N 7.058 42.086 -1.802 -3.531 2.248 -2.002 H29 79E 61 79E H30 H30 H 0 1 N N N 8.777 42.161 -0.048 -5.209 4.778 -2.326 H30 79E 62 79E H31 H31 H 0 1 N N N 9.407 41.372 -1.534 -3.976 4.195 -3.471 H31 79E 63 79E H32 H32 H 0 1 N N N 9.866 43.066 -1.152 -5.458 3.247 -3.201 H32 79E 64 79E H33 H33 H 0 1 N N N 7.136 43.999 -0.222 -2.489 3.497 -0.131 H33 79E 65 79E H34 H34 H 0 1 N N N 8.283 44.855 -1.307 -2.242 4.341 -1.679 H34 79E 66 79E H35 H35 H 0 1 N N N 6.600 44.542 -1.849 -3.474 4.923 -0.534 H35 79E 67 # 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 79E C16 C15 DOUB Y N 1 79E C16 C17 SING Y N 2 79E C15 C14 SING Y N 3 79E C17 C18 DOUB Y N 4 79E C14 C13 SING N N 5 79E C14 C19 DOUB Y N 6 79E C18 C19 SING Y N 7 79E C13 O4 SING N N 8 79E O4 C12 SING N N 9 79E C12 O3 DOUB N N 10 79E C12 N2 SING N N 11 79E N2 C11 SING N N 12 79E C11 P SING N N 13 79E O2 P DOUB N N 14 79E O1 P SING N N 15 79E N3 C20 SING N N 16 79E P N1 SING N N 17 79E O5 C20 DOUB N N 18 79E C20 C4 SING N N 19 79E N1 C6 SING N N 20 79E C4 N SING N N 21 79E C4 C3 SING N N 22 79E N C5 SING N N 23 79E C5 O DOUB N N 24 79E C5 C6 SING N N 25 79E C6 C7 SING N N 26 79E C3 C1 SING N N 27 79E C7 C8 SING N N 28 79E C1 C SING N N 29 79E C1 C2 SING N N 30 79E C10 C8 SING N N 31 79E C8 C9 SING N N 32 79E C4 H1 SING N N 33 79E C6 H2 SING N N 34 79E N1 H3 SING N N 35 79E C7 H4 SING N N 36 79E C7 H5 SING N N 37 79E C8 H6 SING N N 38 79E N2 H7 SING N N 39 79E C9 H8 SING N N 40 79E C9 H9 SING N N 41 79E C9 H10 SING N N 42 79E C10 H11 SING N N 43 79E C10 H12 SING N N 44 79E C10 H13 SING N N 45 79E C11 H14 SING N N 46 79E C11 H15 SING N N 47 79E N3 H16 SING N N 48 79E N3 H17 SING N N 49 79E C13 H18 SING N N 50 79E C13 H19 SING N N 51 79E C15 H20 SING N N 52 79E N H21 SING N N 53 79E O1 H22 SING N N 54 79E C19 H23 SING N N 55 79E C18 H24 SING N N 56 79E C17 H25 SING N N 57 79E C16 H26 SING N N 58 79E C3 H27 SING N N 59 79E C3 H28 SING N N 60 79E C1 H29 SING N N 61 79E C2 H30 SING N N 62 79E C2 H31 SING N N 63 79E C2 H32 SING N N 64 79E C H33 SING N N 65 79E C H34 SING N N 66 79E C H35 SING N N 67 # 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 79E InChI InChI 1.03 "InChI=1S/C21H35N4O6P/c1-14(2)10-17(19(22)26)24-20(27)18(11-15(3)4)25-32(29,30)13-23-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H2,22,26)(H,23,28)(H,24,27)(H2,25,29,30)/t17-,18-/m0/s1" 79E InChIKey InChI 1.03 DYUJUGYKDAQNDY-ROUUACIJSA-N 79E SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O" 79E SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O" 79E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O" 79E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)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 79E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79E "Create component" 2016-09-15 EBI 79E "Modify name" 2016-12-15 EBI 79E "Initial release" 2016-12-21 RCSB #