data_0ZL # _chem_comp.id 0ZL _chem_comp.name "N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H55 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-05 _chem_comp.pdbx_modified_date 2011-07-13 _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 541.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ZL _chem_comp.pdbx_model_coordinates_details "not provided" _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 1PSA _chem_comp.pdbx_subcomponent_list "0AG LEU XAO" _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 0ZL C3 C1 C 0 1 N N N 24.572 7.946 -0.248 -10.064 1.587 -0.332 C3 0AG 1 0ZL C4 C2 C 0 1 N N N 25.793 7.720 -1.159 -8.984 0.764 0.374 C4 0AG 2 0ZL O2 O1 O 0 1 N N N 26.938 7.883 -0.439 -7.754 0.817 -0.396 O2 0AG 3 0ZL C1 C3 C 0 1 N N N 28.274 7.689 -0.896 -6.698 0.139 0.092 C1 0AG 4 0ZL O1 O2 O 0 1 N N N 28.494 7.199 -2.004 -6.802 -0.480 1.132 O1 0AG 5 0ZL N N1 N 0 1 N N N 29.255 8.040 -0.061 -5.526 0.148 -0.574 N 0AG 6 0ZL CA C4 C 0 1 N N S 30.675 7.838 -0.354 -4.347 -0.497 0.010 CA 0AG 7 0ZL C C5 C 0 1 N N N 31.055 6.376 -0.146 -3.102 0.198 -0.476 C 0AG 8 0ZL O O3 O 0 1 N N N 30.440 5.611 0.626 -3.135 0.861 -1.492 O 0AG 9 0ZL CB C6 C 0 1 N N N 31.576 8.639 0.564 -4.309 -1.967 -0.411 CB 0AG 10 0ZL CG C7 C 0 1 N N N 31.371 10.112 0.676 -3.144 -2.668 0.291 CG 0AG 11 0ZL CD1 C8 C 0 1 N N N 32.323 10.566 1.764 -3.412 -2.720 1.796 CD1 0AG 12 0ZL CD2 C9 C 0 1 N N N 31.558 10.815 -0.655 -3.005 -4.092 -0.251 CD2 0AG 13 0ZL N1 N2 N 0 1 N N N 32.118 6.032 -0.852 -1.952 0.083 0.217 N LEU 14 0ZL CA1 C10 C 0 1 N N S 32.663 4.710 -0.740 -0.769 0.842 -0.197 CA LEU 15 0ZL C2 C11 C 0 1 N N N 34.158 4.921 -0.798 0.475 0.088 0.198 C LEU 16 0ZL O3 O5 O 0 1 N N N 34.759 4.935 -1.868 0.423 -0.754 1.069 O LEU 17 0ZL CB1 C12 C 0 1 N N N 32.130 3.892 -1.897 -0.775 2.210 0.489 CB LEU 18 0ZL CG1 C13 C 0 1 N N N 32.178 2.393 -1.915 0.445 3.014 0.034 CG LEU 19 0ZL CD11 C14 C 0 0 N N N 31.515 1.780 -0.709 0.338 3.299 -1.465 CD1 LEU 20 0ZL CD21 C15 C 0 0 N N N 31.394 1.966 -3.121 0.499 4.336 0.802 CD2 LEU 21 0ZL C11 C16 C 0 1 N N S 36.214 5.372 0.367 2.830 -0.455 -0.110 C1 XAO 22 0ZL N2 N3 N 0 1 N N N 34.776 5.202 0.343 1.645 0.350 -0.417 N XAO 23 0ZL C21 C17 C 0 1 N N R 36.917 4.200 1.084 4.089 0.322 -0.499 C2 XAO 24 0ZL O21 O7 O 0 1 N N N 36.134 3.915 2.235 4.058 0.609 -1.899 O2 XAO 25 0ZL C31 C18 C 0 1 N N S 36.918 2.934 0.206 4.145 1.631 0.290 C3 XAO 26 0ZL O31 O8 O 0 1 N N N 37.927 3.151 -0.765 4.177 1.343 1.689 O3 XAO 27 0ZL C41 C19 C 0 1 N N N 37.192 1.633 0.901 5.405 2.408 -0.100 C4 XAO 28 0ZL C5 C20 C 0 1 N N N 37.121 0.445 -0.032 5.425 3.749 0.637 C5 XAO 29 0ZL C6 C21 C 0 1 N N N 35.778 0.450 -0.740 6.756 4.455 0.374 C6 XAO 30 0ZL C7 C22 C 0 1 N N N 37.363 -0.836 0.755 4.275 4.624 0.135 C7 XAO 31 0ZL "C7'" C23 C 0 1 N N N 36.497 6.700 1.019 2.774 -1.765 -0.899 "C7'" XAO 32 0ZL "C1'" C24 C 0 1 N N N 35.886 7.891 0.363 3.963 -2.646 -0.509 "C1'" XAO 33 0ZL "C2'" C25 C 0 1 N N N 36.215 7.928 -1.127 3.993 -3.887 -1.404 "C2'" XAO 34 0ZL "C6'" C26 C 0 1 N N N 36.415 9.097 1.056 3.821 -3.075 0.953 "C6'" XAO 35 0ZL "C3'" C27 C 0 1 N N N 35.766 9.185 -1.811 5.181 -4.768 -1.014 "C3'" XAO 36 0ZL "C5'" C28 C 0 1 N N N 35.828 10.315 0.401 5.009 -3.957 1.343 "C5'" XAO 37 0ZL "C4'" C29 C 0 1 N N N 36.315 10.359 -1.040 5.039 -5.198 0.448 "C4'" XAO 38 0ZL H31 H1 H 0 1 N N N 24.901 8.000 0.800 -9.733 2.622 -0.418 H31 0AG 39 0ZL H32 H2 H 0 1 N N N 24.077 8.888 -0.526 -10.240 1.178 -1.327 H32 0AG 40 0ZL H33 H3 H 0 1 N N N 23.866 7.111 -0.368 -10.987 1.547 0.245 H33 0AG 41 0ZL H41 H4 H 0 1 N N N 25.760 6.699 -1.568 -8.809 1.172 1.369 H41 0AG 42 0ZL H42 H5 H 0 1 N N N 25.773 8.448 -1.983 -9.315 -0.272 0.459 H42 0AG 43 0ZL H H6 H 0 1 N N N 29.007 8.463 0.810 -5.463 0.581 -1.439 H 0AG 44 0ZL HA H7 H 0 1 N N N 30.815 8.161 -1.396 -4.399 -0.431 1.097 HA 0AG 45 0ZL HBC1 H8 H 0 0 N N N 31.434 8.228 1.574 -5.245 -2.450 -0.131 HBC1 0AG 46 0ZL HBC2 H9 H 0 0 N N N 32.575 8.540 0.114 -4.175 -2.032 -1.490 HBC2 0AG 47 0ZL HG H11 H 0 1 N N N 30.338 10.373 0.949 -2.223 -2.117 0.105 HG 0AG 48 0ZL HD11 H12 H 0 0 N N N 33.334 10.676 1.345 -4.290 -3.336 1.988 HD11 0AG 49 0ZL HD12 H13 H 0 0 N N N 31.986 11.533 2.166 -2.548 -3.149 2.305 HD12 0AG 50 0ZL HD13 H14 H 0 0 N N N 32.340 9.819 2.571 -3.588 -1.711 2.169 HD13 0AG 51 0ZL HD21 H15 H 0 0 N N N 31.603 11.902 -0.493 -2.814 -4.055 -1.324 HD21 0AG 52 0ZL HD22 H16 H 0 0 N N N 32.495 10.475 -1.121 -2.175 -4.592 0.249 HD22 0AG 53 0ZL HD23 H17 H 0 0 N N N 30.712 10.578 -1.317 -3.926 -4.644 -0.065 HD23 0AG 54 0ZL H1 H18 H 0 1 N N N 32.544 6.696 -1.467 -1.907 -0.502 0.989 H LEU 55 0ZL HA1 H20 H 0 1 N N N 32.395 4.167 0.178 -0.784 0.978 -1.278 HA LEU 56 0ZL HB2 H21 H 0 1 N N N 31.063 4.150 -1.968 -1.685 2.747 0.221 HB2 LEU 57 0ZL HB3 H22 H 0 1 N N N 32.822 4.158 -2.709 -0.739 2.075 1.570 HB3 LEU 58 0ZL HG1 H23 H 0 1 N N N 33.229 2.068 -1.924 1.351 2.442 0.232 HG LEU 59 0ZL HD14 H24 H 0 0 N N N 32.262 1.631 0.084 1.232 3.825 -1.799 HD11 LEU 60 0ZL HD15 H25 H 0 0 N N N 30.723 2.451 -0.345 0.245 2.358 -2.008 HD12 LEU 61 0ZL HD16 H26 H 0 0 N N N 31.076 0.810 -0.986 -0.540 3.916 -1.656 HD13 LEU 62 0ZL HD24 H27 H 0 0 N N N 30.333 1.862 -2.851 0.575 4.133 1.870 HD21 LEU 63 0ZL HD25 H28 H 0 0 N N N 31.498 2.723 -3.913 1.368 4.909 0.478 HD22 LEU 64 0ZL HD26 H29 H 0 0 N N N 31.777 1.001 -3.484 -0.408 4.909 0.605 HD23 LEU 65 0ZL H11 H31 H 0 1 N N N 36.620 5.366 -0.655 2.854 -0.675 0.957 H1 XAO 66 0ZL HN2 H33 H 0 1 N N N 34.248 5.296 1.187 1.703 1.072 -1.062 HN2 XAO 67 0ZL H2 H34 H 0 1 N N N 37.957 4.472 1.316 4.971 -0.278 -0.271 H2 XAO 68 0ZL HO2 H35 H 0 1 N N N 36.700 3.851 2.996 3.299 1.141 -2.174 HO2 XAO 69 0ZL H3 H36 H 0 1 N N N 35.899 2.811 -0.190 3.264 2.230 0.062 H3 XAO 70 0ZL HO3 H37 H 0 1 N N N 37.532 3.200 -1.628 4.936 0.812 1.964 HO3 XAO 71 0ZL H411 H38 H 0 0 N N N 38.203 1.676 1.332 6.287 1.830 0.174 H41 XAO 72 0ZL H421 H39 H 0 0 N N N 36.419 1.498 1.672 5.405 2.585 -1.175 H42 XAO 73 0ZL H5 H40 H 0 1 N N N 37.904 0.505 -0.802 5.310 3.577 1.707 H5 XAO 74 0ZL H61 H41 H 0 1 N N N 34.970 0.451 0.006 6.832 4.705 -0.684 H61 XAO 75 0ZL H62 H42 H 0 1 N N N 35.698 1.349 -1.368 6.807 5.368 0.968 H62 XAO 76 0ZL H63 H43 H 0 1 N N N 35.693 -0.447 -1.371 7.579 3.795 0.651 H63 XAO 77 0ZL H71 H44 H 0 1 N N N 37.421 -1.688 0.061 3.327 4.121 0.323 H71 XAO 78 0ZL H72 H45 H 0 1 N N N 38.308 -0.751 1.312 4.290 5.579 0.660 H72 XAO 79 0ZL H73 H46 H 0 1 N N N 36.534 -0.994 1.461 4.390 4.796 -0.935 H73 XAO 80 0ZL "H7'1" H47 H 0 0 N N N 36.104 6.653 2.045 1.845 -2.287 -0.672 "H7'1" XAO 81 0ZL "H7'2" H48 H 0 0 N N N 37.585 6.843 0.950 2.818 -1.548 -1.967 "H7'2" XAO 82 0ZL "H1'" H49 H 0 1 N N N 34.790 7.851 0.442 4.888 -2.085 -0.635 "H1'" XAO 83 0ZL "H2'1" H50 H 0 0 N N N 37.307 7.850 -1.238 3.067 -4.448 -1.278 "H2'1" XAO 84 0ZL "H2'2" H51 H 0 0 N N N 35.678 7.092 -1.599 4.094 -3.581 -2.445 "H2'2" XAO 85 0ZL "H6'1" H52 H 0 0 N N N 36.132 9.071 2.119 3.799 -2.192 1.590 "H6'1" XAO 86 0ZL "H6'2" H53 H 0 0 N N N 37.512 9.122 0.986 2.895 -3.637 1.078 "H6'2" XAO 87 0ZL "H3'1" H54 H 0 0 N N N 36.143 9.205 -2.844 5.202 -5.652 -1.651 "H3'1" XAO 88 0ZL "H3'2" H55 H 0 0 N N N 34.667 9.230 -1.842 6.107 -4.207 -1.139 "H3'2" XAO 89 0ZL "H5'1" H56 H 0 0 N N N 34.730 10.260 0.424 5.935 -3.395 1.217 "H5'1" XAO 90 0ZL "H5'2" H57 H 0 0 N N N 36.142 11.223 0.936 4.908 -4.263 2.385 "H5'2" XAO 91 0ZL "H4'1" H58 H 0 0 N N N 37.414 10.319 -1.052 4.113 -5.759 0.574 "H4'1" XAO 92 0ZL "H4'2" H59 H 0 0 N N N 35.967 11.291 -1.509 5.885 -5.826 0.726 "H4'2" XAO 93 # 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 0ZL C3 C4 SING N N 1 0ZL C3 H31 SING N N 2 0ZL C3 H32 SING N N 3 0ZL C3 H33 SING N N 4 0ZL C4 O2 SING N N 5 0ZL C4 H41 SING N N 6 0ZL C4 H42 SING N N 7 0ZL O2 C1 SING N N 8 0ZL C1 O1 DOUB N N 9 0ZL C1 N SING N N 10 0ZL N CA SING N N 11 0ZL N H SING N N 12 0ZL CA C SING N N 13 0ZL CA CB SING N N 14 0ZL CA HA SING N N 15 0ZL C O DOUB N N 16 0ZL CB CG SING N N 17 0ZL CB HBC1 SING N N 18 0ZL CB HBC2 SING N N 19 0ZL CG CD1 SING N N 20 0ZL CG CD2 SING N N 21 0ZL CG HG SING N N 22 0ZL CD1 HD11 SING N N 23 0ZL CD1 HD12 SING N N 24 0ZL CD1 HD13 SING N N 25 0ZL CD2 HD21 SING N N 26 0ZL CD2 HD22 SING N N 27 0ZL CD2 HD23 SING N N 28 0ZL N1 CA1 SING N N 29 0ZL N1 H1 SING N N 30 0ZL CA1 C2 SING N N 31 0ZL CA1 CB1 SING N N 32 0ZL CA1 HA1 SING N N 33 0ZL C2 O3 DOUB N N 34 0ZL CB1 CG1 SING N N 35 0ZL CB1 HB2 SING N N 36 0ZL CB1 HB3 SING N N 37 0ZL CG1 CD11 SING N N 38 0ZL CG1 CD21 SING N N 39 0ZL CG1 HG1 SING N N 40 0ZL CD11 HD14 SING N N 41 0ZL CD11 HD15 SING N N 42 0ZL CD11 HD16 SING N N 43 0ZL CD21 HD24 SING N N 44 0ZL CD21 HD25 SING N N 45 0ZL CD21 HD26 SING N N 46 0ZL C11 N2 SING N N 47 0ZL C11 C21 SING N N 48 0ZL C11 "C7'" SING N N 49 0ZL C11 H11 SING N N 50 0ZL N2 HN2 SING N N 51 0ZL C21 O21 SING N N 52 0ZL C21 C31 SING N N 53 0ZL C21 H2 SING N N 54 0ZL O21 HO2 SING N N 55 0ZL C31 O31 SING N N 56 0ZL C31 C41 SING N N 57 0ZL C31 H3 SING N N 58 0ZL O31 HO3 SING N N 59 0ZL C41 C5 SING N N 60 0ZL C41 H411 SING N N 61 0ZL C41 H421 SING N N 62 0ZL C5 C6 SING N N 63 0ZL C5 C7 SING N N 64 0ZL C5 H5 SING N N 65 0ZL C6 H61 SING N N 66 0ZL C6 H62 SING N N 67 0ZL C6 H63 SING N N 68 0ZL C7 H71 SING N N 69 0ZL C7 H72 SING N N 70 0ZL C7 H73 SING N N 71 0ZL "C7'" "C1'" SING N N 72 0ZL "C7'" "H7'1" SING N N 73 0ZL "C7'" "H7'2" SING N N 74 0ZL "C1'" "C2'" SING N N 75 0ZL "C1'" "C6'" SING N N 76 0ZL "C1'" "H1'" SING N N 77 0ZL "C2'" "C3'" SING N N 78 0ZL "C2'" "H2'1" SING N N 79 0ZL "C2'" "H2'2" SING N N 80 0ZL "C6'" "C5'" SING N N 81 0ZL "C6'" "H6'1" SING N N 82 0ZL "C6'" "H6'2" SING N N 83 0ZL "C3'" "C4'" SING N N 84 0ZL "C3'" "H3'1" SING N N 85 0ZL "C3'" "H3'2" SING N N 86 0ZL "C5'" "C4'" SING N N 87 0ZL "C5'" "H5'1" SING N N 88 0ZL "C5'" "H5'2" SING N N 89 0ZL "C4'" "H4'1" SING N N 90 0ZL "C4'" "H4'2" SING N N 91 0ZL C N1 SING N N 92 0ZL C2 N2 SING N N 93 # 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 0ZL SMILES ACDLabs 10.04 "O=C(OCC)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)CC(C)C)CC(C)C" 0ZL SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C" 0ZL SMILES CACTVS 3.341 "CCOC(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC1CCCCC1)[CH](O)[CH](O)CC(C)C" 0ZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O" 0ZL SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O" 0ZL InChI InChI 1.03 "InChI=1S/C29H55N3O6/c1-8-38-29(37)32-24(15-19(4)5)28(36)31-23(14-18(2)3)27(35)30-22(17-21-12-10-9-11-13-21)26(34)25(33)16-20(6)7/h18-26,33-34H,8-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-,25-,26+/m0/s1" 0ZL InChIKey InChI 1.03 OAFXIYWBKGSXMT-WBAQKLHDSA-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 0ZL "SYSTEMATIC NAME" ACDLabs 10.04 "N-(ethoxycarbonyl)-L-leucyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide" 0ZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0ZL "Create component" 2008-08-05 RCSB 0ZL "Modify descriptor" 2011-06-04 RCSB #