data_ZIL # _chem_comp.id ZIL _chem_comp.name "N-[(benzyloxy)carbonyl]-L-isoleucyl-L-leucine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Z-Ile-Leu _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-23 _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 378.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZIL _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 4U0G _chem_comp.pdbx_subcomponent_list "PHQ ILE LEU" _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 ZIL C12 C1 C 0 1 N N N -88.895 -28.749 37.760 1.937 -0.421 -0.656 C1 PHQ 1 ZIL O3 O1 O 0 1 N N N -88.308 -27.944 38.449 1.850 -0.636 -1.849 O1 PHQ 2 ZIL O4 O2 O 0 1 N N N -89.404 -29.916 38.206 3.124 -0.082 -0.118 O2 PHQ 3 ZIL C13 C2 C 0 1 N N N -89.183 -30.244 39.608 4.256 0.006 -1.022 C2 PHQ 4 ZIL C14 C3 C 0 1 Y N N -90.358 -31.009 40.145 5.489 0.394 -0.247 C3 PHQ 5 ZIL C15 C4 C 0 1 Y N N -91.037 -31.922 39.354 5.808 1.728 -0.077 C4 PHQ 6 ZIL C16 C5 C 0 1 Y N N -92.113 -32.632 39.858 6.939 2.083 0.634 C5 PHQ 7 ZIL C17 C6 C 0 1 Y N N -92.523 -32.439 41.158 7.751 1.104 1.177 C6 PHQ 8 ZIL C18 C7 C 0 1 Y N N -91.859 -31.533 41.953 7.431 -0.230 1.008 C7 PHQ 9 ZIL C19 C8 C 0 1 Y N N -90.784 -30.822 41.450 6.298 -0.586 0.300 C8 PHQ 10 ZIL N1 N1 N 0 1 N N N -89.132 -28.611 36.445 0.844 -0.515 0.127 N ILE 11 ZIL C4 C9 C 0 1 N N S -88.759 -27.408 35.722 -0.467 -0.774 -0.473 CA ILE 12 ZIL C5 C14 C 0 1 N N N -89.956 -26.957 34.888 -1.545 -0.192 0.405 C ILE 13 ZIL O O3 O 0 1 N N N -90.830 -27.760 34.577 -1.283 0.158 1.536 O ILE 14 ZIL C2 C10 C 0 1 N N S -87.518 -27.638 34.832 -0.677 -2.284 -0.605 CB ILE 15 ZIL C1 C12 C 0 1 N N N -86.381 -28.327 35.590 -1.992 -2.553 -1.340 CG1 ILE 16 ZIL C3 C11 C 0 1 N N N -87.047 -26.340 34.179 -0.733 -2.915 0.787 CG2 ILE 17 ZIL C C13 C 0 1 N N N -85.623 -27.426 36.538 -1.875 -2.074 -2.788 CD1 ILE 18 ZIL N N2 N 0 1 N N N -89.980 -25.678 34.508 -2.800 -0.060 -0.068 N LEU 19 ZIL C6 C15 C 0 1 N N S -90.959 -25.182 33.554 -3.823 0.604 0.745 CA LEU 20 ZIL C11 C20 C 0 1 N N N -90.578 -23.798 33.049 -4.438 -0.394 1.691 C LEU 21 ZIL O1 O4 O 0 1 N N N -90.795 -23.438 31.912 -4.062 -1.542 1.688 O LEU 22 ZIL C7 C16 C 0 1 N N N -92.370 -25.154 34.148 -4.908 1.176 -0.169 CB LEU 23 ZIL C8 C17 C 0 1 N N N -92.629 -24.065 35.181 -4.306 2.273 -1.051 CG LEU 24 ZIL C9 C18 C 0 1 N N N -94.085 -24.077 35.604 -5.360 2.764 -2.045 CD1 LEU 25 ZIL C10 C19 C 0 1 N N N -91.720 -24.206 36.389 -3.850 3.440 -0.173 CD2 LEU 26 ZIL O2 O5 O 0 1 N N N -90.005 -23.060 33.957 -5.405 -0.008 2.539 OXT LEU 27 ZIL H23 H2 H 0 1 N N N -89.058 -29.316 40.184 4.416 -0.960 -1.500 H21 PHQ 28 ZIL H24 H1 H 0 1 N N N -88.275 -30.858 39.700 4.055 0.760 -1.784 H22 PHQ 29 ZIL H25 H3 H 0 1 N N N -90.723 -32.081 38.333 5.175 2.493 -0.501 H41 PHQ 30 ZIL H26 H4 H 0 1 N N N -92.633 -33.340 39.229 7.189 3.125 0.766 H51 PHQ 31 ZIL H27 H5 H 0 1 N N N -93.361 -32.995 41.552 8.634 1.381 1.732 H61 PHQ 32 ZIL H28 H6 H 0 1 N N N -92.178 -31.376 42.973 8.065 -0.996 1.431 H71 PHQ 33 ZIL H29 H7 H 0 1 N N N -90.271 -30.113 42.082 6.046 -1.628 0.171 H81 PHQ 34 ZIL H22 H8 H 0 1 N N N -89.578 -29.357 35.950 0.926 -0.411 1.088 H2 ILE 35 ZIL H9 H9 H 0 1 N N N -88.520 -26.611 36.442 -0.513 -0.313 -1.459 HA ILE 36 ZIL H5 H10 H 0 1 N N N -87.825 -28.316 34.022 0.149 -2.718 -1.169 HB ILE 37 ZIL H3 H14 H 0 1 N N N -86.809 -29.156 36.173 -2.204 -3.622 -1.327 HG12 ILE 38 ZIL H4 H15 H 0 1 N N N -85.669 -28.726 34.853 -2.802 -2.017 -0.844 HG13 ILE 39 ZIL H6 H13 H 0 1 N N N -86.237 -26.560 33.468 -1.612 -2.550 1.317 HG21 ILE 40 ZIL H7 H11 H 0 1 N N N -87.887 -25.872 33.644 -0.790 -4.000 0.692 HG22 ILE 41 ZIL H8 H12 H 0 1 N N N -86.678 -25.653 34.954 0.165 -2.647 1.344 HG23 ILE 42 ZIL H H16 H 0 1 N N N -84.829 -28.002 37.036 -2.832 -2.204 -3.293 HD11 ILE 43 ZIL H1 H17 H 0 1 N N N -85.174 -26.595 35.974 -1.597 -1.020 -2.801 HD12 ILE 44 ZIL H2 H18 H 0 1 N N N -86.314 -27.025 37.294 -1.111 -2.657 -3.303 HD13 ILE 45 ZIL H10 H19 H 0 1 N N N -89.307 -25.044 34.889 -3.027 -0.405 -0.946 H LEU 46 ZIL H11 H20 H 0 1 N N N -90.977 -25.860 32.688 -3.365 1.412 1.316 HA LEU 47 ZIL H12 H21 H 0 1 N N N -93.082 -25.012 33.322 -5.308 0.382 -0.799 HB2 LEU 48 ZIL H13 H22 H 0 1 N N N -92.554 -26.126 34.628 -5.709 1.597 0.438 HB3 LEU 49 ZIL H14 H23 H 0 1 N N N -92.419 -23.094 34.709 -3.451 1.872 -1.596 HG LEU 50 ZIL H15 H24 H 0 1 N N N -94.257 -23.286 36.349 -4.908 3.482 -2.729 HD11 LEU 51 ZIL H16 H26 H 0 1 N N N -94.331 -25.055 36.043 -5.748 1.917 -2.612 HD12 LEU 52 ZIL H17 H25 H 0 1 N N N -94.723 -23.899 34.726 -6.176 3.242 -1.503 HD13 LEU 53 ZIL H18 H29 H 0 1 N N N -90.670 -24.135 36.068 -4.704 3.840 0.372 HD21 LEU 54 ZIL H19 H27 H 0 1 N N N -91.938 -23.403 37.109 -3.099 3.090 0.535 HD22 LEU 55 ZIL H20 H28 H 0 1 N N N -91.893 -25.182 36.866 -3.421 4.221 -0.801 HD23 LEU 56 ZIL H21 H30 H 0 1 N N N -89.791 -22.212 33.587 -5.769 -0.683 3.127 HXT LEU 57 # # 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 ZIL O1 C11 DOUB N N 1 ZIL C11 C6 SING N N 2 ZIL C11 O2 SING N N 3 ZIL C6 C7 SING N N 4 ZIL C6 N SING N N 5 ZIL C7 C8 SING N N 6 ZIL C3 C2 SING N N 7 ZIL N C5 SING N N 8 ZIL O C5 DOUB N N 9 ZIL C2 C1 SING N N 10 ZIL C2 C4 SING N N 11 ZIL C5 C4 SING N N 12 ZIL C8 C9 SING N N 13 ZIL C8 C10 SING N N 14 ZIL C1 C SING N N 15 ZIL C4 N1 SING N N 16 ZIL N1 C12 SING N N 17 ZIL C12 O4 SING N N 18 ZIL C12 O3 DOUB N N 19 ZIL O4 C13 SING N N 20 ZIL C15 C16 DOUB Y N 21 ZIL C15 C14 SING Y N 22 ZIL C13 C14 SING N N 23 ZIL C16 C17 SING Y N 24 ZIL C14 C19 DOUB Y N 25 ZIL C17 C18 DOUB Y N 26 ZIL C19 C18 SING Y N 27 ZIL C13 H24 SING N N 28 ZIL C13 H23 SING N N 29 ZIL C15 H25 SING N N 30 ZIL C16 H26 SING N N 31 ZIL C17 H27 SING N N 32 ZIL C18 H28 SING N N 33 ZIL C19 H29 SING N N 34 ZIL N1 H22 SING N N 35 ZIL C4 H9 SING N N 36 ZIL C2 H5 SING N N 37 ZIL C3 H7 SING N N 38 ZIL C3 H8 SING N N 39 ZIL C3 H6 SING N N 40 ZIL C1 H3 SING N N 41 ZIL C1 H4 SING N N 42 ZIL C H SING N N 43 ZIL C H1 SING N N 44 ZIL C H2 SING N N 45 ZIL N H10 SING N N 46 ZIL C6 H11 SING N N 47 ZIL C7 H12 SING N N 48 ZIL C7 H13 SING N N 49 ZIL C8 H14 SING N N 50 ZIL C9 H15 SING N N 51 ZIL C9 H17 SING N N 52 ZIL C9 H16 SING N N 53 ZIL C10 H19 SING N N 54 ZIL C10 H20 SING N N 55 ZIL C10 H18 SING N N 56 ZIL O2 H21 SING N N 57 # # 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 ZIL SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C" ZIL InChI InChI 1.03 "InChI=1S/C20H30N2O5/c1-5-14(4)17(18(23)21-16(19(24)25)11-13(2)3)22-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t14-,16-,17-/m0/s1" ZIL InChIKey InChI 1.03 BSRAGXJNZJMFMY-XIRDDKMYSA-N ZIL SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O" ZIL SMILES CACTVS 3.385 "CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O" ZIL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc1ccccc1" ZIL SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc1ccccc1" # # 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 ZIL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-L-isoleucyl-L-leucine" ZIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]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 ZIL "Create component" 2014-07-23 RCSB ZIL "Modify descriptor" 2014-09-05 RCSB ZIL "Initial release" 2014-10-08 RCSB ZIL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZIL _pdbx_chem_comp_synonyms.name Z-Ile-Leu _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##