data_LEH # _chem_comp.id LEH _chem_comp.name "N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C21 H37 N3 O3" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 379.537 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEH _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 3BEN _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 LEH O3 O3 O 0 1 N N N -1.684 19.156 -27.399 4.690 0.689 1.127 O3 LEH 1 LEH C7 C7 C 0 1 N N N -2.021 19.495 -26.263 4.817 0.218 0.017 C7 LEH 2 LEH N1 N1 N 0 1 N N N -3.259 19.902 -25.893 6.048 0.020 -0.495 N1 LEH 3 LEH C6 C6 C 0 1 N N S -4.487 20.047 -26.689 7.233 0.374 0.290 C6 LEH 4 LEH C5 C5 C 0 1 N N N -5.025 18.618 -26.898 8.423 -0.468 -0.175 C5 LEH 5 LEH C4 C4 C 0 1 N N N -4.227 17.663 -27.791 8.139 -1.947 0.098 C4 LEH 6 LEH C3 C3 C 0 1 N N N -4.200 16.252 -27.220 9.262 -2.799 -0.498 C3 LEH 7 LEH C2 C2 C 0 1 N N N -4.777 17.660 -29.206 8.067 -2.182 1.608 C2 LEH 8 LEH C1 C1 C 0 1 N N N -5.523 20.876 -25.920 7.545 1.835 0.097 C1 LEH 9 LEH O2 O2 O 0 1 N Y N -5.282 21.155 -24.722 8.597 2.385 0.725 O2 LEH 10 LEH O1 O1 O 0 1 N N N -6.604 21.274 -26.448 6.850 2.512 -0.622 O1 LEH 11 LEH C8 C8 C 0 1 N N N -0.980 19.466 -25.152 3.598 -0.152 -0.788 C8 LEH 12 LEH C9 C9 C 0 1 N N N -0.907 20.819 -24.424 2.337 0.166 0.019 C9 LEH 13 LEH C10 C10 C 0 1 N N N 0.376 21.606 -24.717 1.100 -0.209 -0.798 C10 LEH 14 LEH C11 C11 C 0 1 N N N 0.146 23.101 -24.983 -0.160 0.108 0.009 C11 LEH 15 LEH C12 C12 C 0 1 N N N 0.565 23.978 -23.801 -1.398 -0.267 -0.808 C12 LEH 16 LEH C13 C13 C 0 1 N N N 1.903 24.676 -24.035 -2.658 0.051 -0.000 C13 LEH 17 LEH C14 C14 C 0 1 N N N 2.197 25.736 -22.968 -3.896 -0.325 -0.818 C14 LEH 18 LEH C15 C15 C 0 1 N N N 3.232 25.267 -21.941 -5.156 -0.007 -0.010 C15 LEH 19 LEH C16 C16 C 0 1 N N N 3.058 25.981 -20.600 -6.394 -0.382 -0.827 C16 LEH 20 LEH C17 C17 C 0 1 N N N 1.970 25.310 -19.754 -7.654 -0.065 -0.020 C17 LEH 21 LEH C18 C18 C 0 1 N N N 2.130 25.757 -18.304 -8.892 -0.440 -0.837 C18 LEH 22 LEH N2 N2 N 0 1 Y N N 1.313 24.888 -17.415 -10.098 -0.136 -0.064 N2 LEH 23 LEH C20 C20 C 0 1 Y N N 0.192 24.423 -17.637 -10.742 -0.979 0.801 C20 LEH 24 LEH C21 C21 C 0 1 Y N N -0.191 23.820 -16.648 -11.797 -0.301 1.293 C21 LEH 25 LEH N3 N3 N 0 1 Y N N 0.654 23.906 -15.722 -11.797 0.923 0.743 N3 LEH 26 LEH C19 C19 C 0 1 Y N N 1.673 24.519 -16.246 -10.779 1.030 -0.067 C19 LEH 27 LEH HN1 HN1 H 0 1 N N N -3.353 20.142 -24.927 6.149 -0.357 -1.383 HN1 LEH 28 LEH H6 H6 H 0 1 N N N -4.288 20.557 -27.643 7.041 0.179 1.345 H6 LEH 29 LEH H5 H5 H 0 1 N N N -5.073 18.152 -25.903 8.577 -0.319 -1.244 H5 LEH 30 LEH H5A H5A H 0 1 N N N -5.980 18.757 -27.426 9.318 -0.163 0.367 H5A LEH 31 LEH H4 H4 H 0 1 N N N -3.190 18.029 -27.822 7.190 -2.225 -0.359 H4 LEH 32 LEH H3 H3 H 0 1 N N N -4.193 15.523 -28.043 9.085 -3.849 -0.261 H3 LEH 33 LEH H3A H3A H 0 1 N N N -3.295 16.122 -26.608 9.281 -2.670 -1.580 H3A LEH 34 LEH H3B H3B H 0 1 N N N -5.092 16.092 -26.596 10.217 -2.487 -0.077 H3B LEH 35 LEH H2 H2 H 0 1 N N N -5.876 17.659 -29.173 7.267 -1.574 2.032 H2 LEH 36 LEH H2A H2A H 0 1 N N N -4.427 18.557 -29.737 7.865 -3.235 1.802 H2A LEH 37 LEH H2B H2B H 0 1 N N N -4.426 16.761 -29.734 9.016 -1.903 2.065 H2B LEH 38 LEH HO2 HO2 H 0 1 N Y N -6.001 21.661 -24.363 8.757 3.326 0.570 HO2 LEH 39 LEH H8 H8 H 0 1 N N N -1.254 18.685 -24.427 3.588 0.420 -1.716 H8 LEH 40 LEH H8A H8A H 0 1 N N N 0.003 19.256 -25.599 3.623 -1.217 -1.018 H8A LEH 41 LEH H9 H9 H 0 1 N N N -1.763 21.428 -24.748 2.347 -0.406 0.947 H9 LEH 42 LEH H9A H9A H 0 1 N N N -0.919 20.608 -23.345 2.312 1.231 0.249 H9A LEH 43 LEH H10 H10 H 0 1 N N N 1.037 21.515 -23.843 1.090 0.363 -1.726 H10 LEH 44 LEH H10A H10A H 0 0 N N N 0.810 21.181 -25.634 1.125 -1.274 -1.028 H10A LEH 45 LEH H11 H11 H 0 1 N N N 0.739 23.394 -25.862 -0.151 -0.463 0.938 H11 LEH 46 LEH H11A H11A H 0 0 N N N -0.931 23.251 -25.147 -0.186 1.173 0.239 H11A LEH 47 LEH H12 H12 H 0 1 N N N -0.207 24.747 -23.647 -1.408 0.305 -1.736 H12 LEH 48 LEH H12A H12A H 0 0 N N N 0.676 23.326 -22.922 -1.373 -1.332 -1.038 H12A LEH 49 LEH H13 H13 H 0 1 N N N 2.702 23.920 -24.008 -2.649 -0.521 0.928 H13 LEH 50 LEH H13A H13A H 0 0 N N N 1.856 25.181 -25.011 -2.684 1.116 0.229 H13A LEH 51 LEH H14 H14 H 0 1 N N N 2.586 26.635 -23.469 -3.905 0.247 -1.746 H14 LEH 52 LEH H14A H14A H 0 0 N N N 1.259 25.938 -22.430 -3.870 -1.390 -1.047 H14A LEH 53 LEH H15 H15 H 0 1 N N N 3.110 24.185 -21.784 -5.146 -0.579 0.918 H15 LEH 54 LEH H15A H15A H 0 0 N N N 4.234 25.501 -22.329 -5.181 1.058 0.220 H15A LEH 55 LEH H16 H16 H 0 1 N N N 4.010 25.945 -20.050 -6.403 0.190 -1.755 H16 LEH 56 LEH H16A H16A H 0 0 N N N 2.759 27.022 -20.794 -6.368 -1.447 -1.057 H16A LEH 57 LEH H17 H17 H 0 1 N N N 0.977 25.604 -20.125 -7.644 -0.637 0.908 H17 LEH 58 LEH H17A H17A H 0 0 N N N 2.066 24.216 -19.821 -7.679 1.000 0.210 H17A LEH 59 LEH H18 H18 H 0 1 N N N 3.189 25.682 -18.014 -8.901 0.132 -1.765 H18 LEH 60 LEH H18A H18A H 0 0 N N N 1.790 26.799 -18.206 -8.866 -1.505 -1.067 H18A LEH 61 LEH H20 H20 H 0 1 N N N -0.361 24.532 -18.558 -10.459 -1.993 1.043 H20 LEH 62 LEH H21 H21 H 0 1 N N N -1.127 23.286 -16.578 -12.517 -0.677 2.005 H21 LEH 63 LEH H19 H19 H 0 1 N N N 2.635 24.684 -15.784 -10.525 1.906 -0.646 H19 LEH 64 # 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 LEH O3 C7 DOUB N N 1 LEH C7 N1 SING N N 2 LEH C7 C8 SING N N 3 LEH C6 N1 SING N N 4 LEH N1 HN1 SING N N 5 LEH C5 C6 SING N N 6 LEH C6 C1 SING N N 7 LEH C6 H6 SING N N 8 LEH C4 C5 SING N N 9 LEH C5 H5 SING N N 10 LEH C5 H5A SING N N 11 LEH C2 C4 SING N N 12 LEH C4 C3 SING N N 13 LEH C4 H4 SING N N 14 LEH C3 H3 SING N N 15 LEH C3 H3A SING N N 16 LEH C3 H3B SING N N 17 LEH C2 H2 SING N N 18 LEH C2 H2A SING N N 19 LEH C2 H2B SING N N 20 LEH O1 C1 DOUB N N 21 LEH C1 O2 SING N N 22 LEH O2 HO2 SING N N 23 LEH C8 C9 SING N N 24 LEH C8 H8 SING N N 25 LEH C8 H8A SING N N 26 LEH C10 C9 SING N N 27 LEH C9 H9 SING N N 28 LEH C9 H9A SING N N 29 LEH C11 C10 SING N N 30 LEH C10 H10 SING N N 31 LEH C10 H10A SING N N 32 LEH C11 C12 SING N N 33 LEH C11 H11 SING N N 34 LEH C11 H11A SING N N 35 LEH C13 C12 SING N N 36 LEH C12 H12 SING N N 37 LEH C12 H12A SING N N 38 LEH C13 C14 SING N N 39 LEH C13 H13 SING N N 40 LEH C13 H13A SING N N 41 LEH C14 C15 SING N N 42 LEH C14 H14 SING N N 43 LEH C14 H14A SING N N 44 LEH C15 C16 SING N N 45 LEH C15 H15 SING N N 46 LEH C15 H15A SING N N 47 LEH C16 C17 SING N N 48 LEH C16 H16 SING N N 49 LEH C16 H16A SING N N 50 LEH C17 C18 SING N N 51 LEH C17 H17 SING N N 52 LEH C17 H17A SING N N 53 LEH C18 N2 SING N N 54 LEH C18 H18 SING N N 55 LEH C18 H18A SING N N 56 LEH C20 N2 SING Y N 57 LEH N2 C19 SING Y N 58 LEH C20 C21 DOUB Y N 59 LEH C20 H20 SING N N 60 LEH C21 N3 SING Y N 61 LEH C21 H21 SING N N 62 LEH C19 N3 DOUB Y N 63 LEH C19 H19 SING N N 64 # 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 LEH SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)CCCCCCCCCCCn1ccnc1)CC(C)C" LEH SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O" LEH SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O" LEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1" LEH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1" LEH InChI InChI 1.03 "InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1" LEH InChIKey InChI 1.03 PSJOKLGFODYIHJ-IBGZPJMESA-N # 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 LEH "SYSTEMATIC NAME" ACDLabs 10.04 "N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine" LEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methyl-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 LEH "Create component" 2007-11-20 RCSB LEH "Modify descriptor" 2011-06-04 RCSB #