data_LJ8 # _chem_comp.id LJ8 _chem_comp.name "(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-19 _chem_comp.pdbx_modified_date 2020-03-06 _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 369.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJ8 _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 6SLF _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 LJ8 O24 O1 O 0 1 N N N -4.753 35.839 46.564 7.429 1.821 0.608 O24 LJ8 1 LJ8 C23 C1 C 0 1 N N N -4.724 34.703 46.122 7.478 0.989 -0.273 C23 LJ8 2 LJ8 N25 N1 N 0 1 N N N -4.056 33.713 46.710 8.640 0.755 -0.915 N25 LJ8 3 LJ8 C22 C2 C 0 1 N N N -5.462 34.355 44.851 6.242 0.212 -0.645 C22 LJ8 4 LJ8 C21 C3 C 0 1 N N N -6.734 33.590 45.197 5.073 0.664 0.233 C21 LJ8 5 LJ8 C17 C4 C 0 1 N N S -7.735 33.649 44.049 3.817 -0.125 -0.145 C17 LJ8 6 LJ8 C18 C5 C 0 1 N N N -8.293 35.037 43.943 4.022 -1.582 0.181 C18 LJ8 7 LJ8 O20 O2 O 0 1 N N N -8.066 35.694 42.904 5.065 -1.952 0.666 O20 LJ8 8 LJ8 O19 O3 O 0 1 N N N -8.964 35.485 44.898 3.045 -2.469 -0.067 O19 LJ8 9 LJ8 C16 C6 C 0 1 N N N -7.036 33.282 42.746 2.621 0.411 0.644 C16 LJ8 10 LJ8 P13 P1 P 0 1 N N N -8.195 32.403 41.665 1.075 -0.198 -0.106 P13 LJ8 11 LJ8 O15 O4 O 0 1 N N N -7.965 30.922 41.854 1.047 0.165 -1.541 O15 LJ8 12 LJ8 O14 O5 O 0 1 N N N -9.577 32.945 41.938 1.001 -1.799 0.044 O14 LJ8 13 LJ8 C11 C7 C 0 1 N N N -7.774 32.809 39.950 -0.351 0.558 0.741 C11 LJ8 14 LJ8 C10 C8 C 0 1 N N N -8.464 34.108 39.551 -1.642 0.145 0.033 C10 LJ8 15 LJ8 C9 C9 C 0 1 N N S -8.240 34.414 38.075 -2.839 0.780 0.743 C9 LJ8 16 LJ8 C12 C10 C 0 1 N N N -6.819 34.062 37.653 -2.769 2.302 0.601 C12 LJ8 17 LJ8 C8 C11 C 0 1 N N N -9.262 33.654 37.238 -4.136 0.269 0.114 C8 LJ8 18 LJ8 C7 C12 C 0 1 N N N -10.670 34.185 37.480 -5.332 0.805 0.903 C7 LJ8 19 LJ8 C26 C13 C 0 1 Y N N -10.744 35.630 37.049 -6.610 0.301 0.283 C26 LJ8 20 LJ8 C31 C14 C 0 1 Y N N -10.741 36.623 37.986 -7.161 -0.893 0.708 C31 LJ8 21 LJ8 C30 C15 C 0 1 Y N N -10.808 37.930 37.596 -8.332 -1.356 0.139 C30 LJ8 22 LJ8 C29 C16 C 0 1 Y N N -10.878 38.243 36.269 -8.954 -0.623 -0.855 C29 LJ8 23 LJ8 C28 C17 C 0 1 Y N N -10.881 37.250 35.332 -8.404 0.571 -1.280 C28 LJ8 24 LJ8 C27 C18 C 0 1 Y N N -10.814 35.944 35.722 -7.235 1.037 -0.707 C27 LJ8 25 LJ8 H1 H1 H 0 1 N N N -3.547 33.885 47.554 9.437 1.252 -0.673 H1 LJ8 26 LJ8 H2 H2 H 0 1 N N N -4.063 32.797 46.308 8.679 0.089 -1.619 H2 LJ8 27 LJ8 H3 H3 H 0 1 N N N -4.820 33.730 44.213 6.001 0.393 -1.693 H3 LJ8 28 LJ8 H4 H4 H 0 1 N N N -5.724 35.279 44.314 6.421 -0.852 -0.492 H4 LJ8 29 LJ8 H5 H5 H 0 1 N N N -7.189 34.035 46.094 5.314 0.483 1.280 H5 LJ8 30 LJ8 H6 H6 H 0 1 N N N -6.479 32.539 45.398 4.893 1.728 0.080 H6 LJ8 31 LJ8 H7 H7 H 0 1 N N N -8.550 32.935 44.239 3.627 -0.015 -1.213 H7 LJ8 32 LJ8 H8 H8 H 0 1 N N N -9.252 36.368 44.697 3.223 -3.392 0.159 H8 LJ8 33 LJ8 H9 H9 H 0 1 N N N -6.174 32.634 42.962 2.684 0.068 1.676 H9 LJ8 34 LJ8 H10 H10 H 0 1 N N N -6.690 34.198 42.245 2.631 1.501 0.622 H10 LJ8 35 LJ8 H11 H11 H 0 1 N N N -10.148 32.236 42.208 1.016 -2.110 0.959 H11 LJ8 36 LJ8 H12 H12 H 0 1 N N N -8.110 31.997 39.288 -0.380 0.220 1.776 H12 LJ8 37 LJ8 H13 H13 H 0 1 N N N -6.684 32.930 39.859 -0.254 1.644 0.716 H13 LJ8 38 LJ8 H14 H14 H 0 1 N N N -8.057 34.932 40.155 -1.613 0.484 -1.003 H14 LJ8 39 LJ8 H15 H15 H 0 1 N N N -9.544 34.014 39.739 -1.739 -0.940 0.057 H15 LJ8 40 LJ8 H16 H16 H 0 1 N N N -8.393 35.492 37.916 -2.818 0.513 1.800 H16 LJ8 41 LJ8 H17 H17 H 0 1 N N N -6.103 34.623 38.271 -3.621 2.754 1.107 H17 LJ8 42 LJ8 H18 H18 H 0 1 N N N -6.653 32.983 37.788 -1.844 2.666 1.049 H18 LJ8 43 LJ8 H19 H19 H 0 1 N N N -6.675 34.326 36.595 -2.790 2.569 -0.456 H19 LJ8 44 LJ8 H20 H20 H 0 1 N N N -9.228 32.588 37.509 -4.199 0.612 -0.919 H20 LJ8 45 LJ8 H21 H21 H 0 1 N N N -9.012 33.770 36.173 -4.146 -0.821 0.136 H21 LJ8 46 LJ8 H22 H22 H 0 1 N N N -10.912 34.109 38.550 -5.270 0.462 1.936 H22 LJ8 47 LJ8 H23 H23 H 0 1 N N N -11.391 33.592 36.898 -5.323 1.895 0.881 H23 LJ8 48 LJ8 H24 H24 H 0 1 N N N -10.686 36.375 39.036 -6.675 -1.466 1.484 H24 LJ8 49 LJ8 H25 H25 H 0 1 N N N -10.806 38.716 38.337 -8.762 -2.290 0.470 H25 LJ8 50 LJ8 H26 H26 H 0 1 N N N -10.931 39.277 35.960 -9.869 -0.985 -1.300 H26 LJ8 51 LJ8 H27 H27 H 0 1 N N N -10.936 37.498 34.282 -8.892 1.146 -2.053 H27 LJ8 52 LJ8 H28 H28 H 0 1 N N N -10.816 35.158 34.981 -6.805 1.970 -1.039 H28 LJ8 53 # # 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 LJ8 C28 C27 DOUB Y N 1 LJ8 C28 C29 SING Y N 2 LJ8 C27 C26 SING Y N 3 LJ8 C29 C30 DOUB Y N 4 LJ8 C26 C7 SING N N 5 LJ8 C26 C31 DOUB Y N 6 LJ8 C8 C7 SING N N 7 LJ8 C8 C9 SING N N 8 LJ8 C30 C31 SING Y N 9 LJ8 C12 C9 SING N N 10 LJ8 C9 C10 SING N N 11 LJ8 C10 C11 SING N N 12 LJ8 C11 P13 SING N N 13 LJ8 P13 O15 DOUB N N 14 LJ8 P13 O14 SING N N 15 LJ8 P13 C16 SING N N 16 LJ8 C16 C17 SING N N 17 LJ8 O20 C18 DOUB N N 18 LJ8 C18 C17 SING N N 19 LJ8 C18 O19 SING N N 20 LJ8 C17 C21 SING N N 21 LJ8 C22 C21 SING N N 22 LJ8 C22 C23 SING N N 23 LJ8 C23 O24 DOUB N N 24 LJ8 C23 N25 SING N N 25 LJ8 N25 H1 SING N N 26 LJ8 N25 H2 SING N N 27 LJ8 C22 H3 SING N N 28 LJ8 C22 H4 SING N N 29 LJ8 C21 H5 SING N N 30 LJ8 C21 H6 SING N N 31 LJ8 C17 H7 SING N N 32 LJ8 O19 H8 SING N N 33 LJ8 C16 H9 SING N N 34 LJ8 C16 H10 SING N N 35 LJ8 O14 H11 SING N N 36 LJ8 C11 H12 SING N N 37 LJ8 C11 H13 SING N N 38 LJ8 C10 H14 SING N N 39 LJ8 C10 H15 SING N N 40 LJ8 C9 H16 SING N N 41 LJ8 C12 H17 SING N N 42 LJ8 C12 H18 SING N N 43 LJ8 C12 H19 SING N N 44 LJ8 C8 H20 SING N N 45 LJ8 C8 H21 SING N N 46 LJ8 C7 H22 SING N N 47 LJ8 C7 H23 SING N N 48 LJ8 C31 H24 SING N N 49 LJ8 C30 H25 SING N N 50 LJ8 C29 H26 SING N N 51 LJ8 C28 H27 SING N N 52 LJ8 C27 H28 SING N N 53 # # 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 LJ8 InChI InChI 1.03 "InChI=1S/C18H28NO5P/c1-14(7-8-15-5-3-2-4-6-15)11-12-25(23,24)13-16(18(21)22)9-10-17(19)20/h2-6,14,16H,7-13H2,1H3,(H2,19,20)(H,21,22)(H,23,24)/t14-,16+/m0/s1" LJ8 InChIKey InChI 1.03 QVWDMOWNQBVUFQ-GOEBONIOSA-N LJ8 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CCc1ccccc1)CC[P](O)(=O)C[C@@H](CCC(N)=O)C(O)=O" LJ8 SMILES CACTVS 3.385 "C[CH](CCc1ccccc1)CC[P](O)(=O)C[CH](CCC(N)=O)C(O)=O" LJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CCc1ccccc1)CCP(=O)(C[C@@H](CCC(=O)N)C(=O)O)O" LJ8 SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCc1ccccc1)CCP(=O)(CC(CCC(=O)N)C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id LJ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic 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 LJ8 "Create component" 2019-08-19 EBI LJ8 "Initial release" 2020-03-11 RCSB ##