data_2ZF # _chem_comp.id 2ZF _chem_comp.name "N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 F2 N3 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-12 _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 509.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ZF _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 1DY9 _chem_comp.pdbx_subcomponent_list "BOC GLU LEU FKI" _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 2ZF O1 O1 O 0 1 N N N 55.997 5.697 4.435 5.160 -0.226 1.020 O1 BOC 1 2ZF C C1 C 0 1 N N N 55.768 6.875 4.186 4.939 -0.709 -0.073 C BOC 2 2ZF O2 O2 O 0 1 N N N 54.647 7.589 4.440 5.957 -1.171 -0.824 O2 BOC 3 2ZF CT C2 C 0 1 N N N 53.661 7.037 5.330 7.292 -1.059 -0.264 CT BOC 4 2ZF C1 C3 C 0 1 N N N 52.515 8.061 5.447 7.361 -1.842 1.049 C1 BOC 5 2ZF C2 C4 C 0 1 N N N 53.088 5.750 4.717 8.309 -1.632 -1.253 C2 BOC 6 2ZF C3 C5 C 0 1 N N N 54.238 6.775 6.729 7.612 0.413 0.003 C3 BOC 7 2ZF N N1 N 0 1 N N N 56.700 7.674 3.582 3.674 -0.787 -0.532 N GLU 8 2ZF CA C6 C 0 1 N N S 57.992 7.085 3.281 2.566 -0.290 0.287 CA GLU 9 2ZF C4 C7 C 0 1 N N N 58.924 7.461 4.471 1.295 -1.001 -0.103 C GLU 10 2ZF O O4 O 0 1 N N N 59.402 8.595 4.577 1.313 -1.839 -0.979 O GLU 11 2ZF CB C8 C 0 1 N N N 58.697 7.338 1.926 2.399 1.214 0.061 CB GLU 12 2ZF CG C9 C 0 1 N N N 60.043 6.533 1.997 3.640 1.947 0.573 CG GLU 13 2ZF CD C10 C 0 1 N N N 60.427 6.058 0.561 3.476 3.428 0.350 CD GLU 14 2ZF OE1 O5 O 0 1 N N N 61.353 5.251 0.531 2.469 3.854 -0.165 OE1 GLU 15 2ZF OE2 O6 O 0 1 N N N 60.394 6.923 -0.321 4.448 4.275 0.724 OE2 GLU 16 2ZF N1 N2 N 0 1 N N N 59.512 6.355 5.067 0.138 -0.704 0.522 N LEU 17 2ZF CA1 C11 C 0 1 N N S 60.322 6.544 6.292 -1.115 -1.312 0.069 CA LEU 18 2ZF C5 C12 C 0 1 N N N 61.562 7.265 5.770 -2.264 -0.386 0.379 C LEU 19 2ZF O3 O8 O 0 1 N N N 62.085 6.924 4.704 -2.100 0.554 1.127 O LEU 20 2ZF CB1 C13 C 0 1 N N N 60.700 5.187 6.900 -1.326 -2.645 0.792 CB LEU 21 2ZF CG1 C14 C 0 1 N N N 59.524 4.457 7.560 -2.553 -3.351 0.213 CG LEU 22 2ZF CD1 C15 C 0 1 N N N 59.871 3.193 8.352 -2.276 -3.748 -1.238 CD1 LEU 23 2ZF CD2 C16 C 0 1 N N N 58.657 5.405 8.370 -2.856 -4.604 1.036 CD2 LEU 24 2ZF N2 N3 N 0 1 N N N 61.886 8.444 6.394 -3.473 -0.603 -0.176 N FKI 25 2ZF CA2 C17 C 0 1 N N S 63.141 9.055 6.124 -4.557 0.359 0.032 CA FKI 26 2ZF C6 C18 C 0 1 N N N 64.176 9.119 7.332 -5.884 -0.338 -0.123 C FKI 27 2ZF O4 O10 O 0 1 N N N 64.292 7.745 7.793 -5.936 -1.429 -0.639 O FKI 28 2ZF CB2 C19 C 0 1 N N N 63.513 10.234 5.239 -4.448 1.483 -1.000 CB FKI 29 2ZF CG2 C20 C 0 1 N N N 62.557 10.634 4.069 -3.157 2.270 -0.763 CG FKI 30 2ZF F1 F1 F 0 1 N N N 61.286 10.492 4.492 -2.999 3.223 -1.774 F1 FKI 31 2ZF F2 F2 F 0 1 N N N 62.714 9.835 2.986 -3.225 2.913 0.478 F2 FKI 32 2ZF CD3 C21 C 0 1 N N N 65.549 9.462 6.595 -7.132 0.318 0.360 CD FKI 33 2ZF OE11 O11 O 0 0 N N N 65.877 8.845 5.588 -8.317 -0.304 0.221 OE1 FKI 34 2ZF OE21 O12 O 0 0 N N N 66.275 10.285 7.122 -7.080 1.414 0.878 OE2 FKI 35 2ZF H11 H1 H 0 1 N N N 52.347 8.305 6.506 7.133 -2.891 0.860 H11 BOC 36 2ZF H12 H2 H 0 1 N N N 52.783 8.976 4.898 8.363 -1.759 1.470 H12 BOC 37 2ZF H13 H3 H 0 1 N N N 51.596 7.633 5.020 6.636 -1.434 1.754 H13 BOC 38 2ZF H21 H4 H 0 1 N N N 52.951 5.888 3.634 8.260 -1.074 -2.188 H21 BOC 39 2ZF H22 H5 H 0 1 N N N 53.785 4.918 4.895 9.311 -1.548 -0.832 H22 BOC 40 2ZF H23 H6 H 0 1 N N N 52.118 5.523 5.183 8.081 -2.681 -1.442 H23 BOC 41 2ZF H31 H7 H 0 1 N N N 55.335 6.712 6.668 6.887 0.821 0.708 H31 BOC 42 2ZF H32 H8 H 0 1 N N N 53.955 7.598 7.402 8.614 0.496 0.423 H32 BOC 43 2ZF H33 H9 H 0 1 N N N 53.838 5.827 7.119 7.563 0.970 -0.932 H33 BOC 44 2ZF H H11 H 0 1 N N N 56.499 8.627 3.357 3.497 -1.172 -1.405 H GLU 45 2ZF HA H13 H 0 1 N N N 57.776 6.014 3.154 2.779 -0.478 1.339 HA GLU 46 2ZF HB2 H14 H 0 1 N N N 58.075 6.986 1.090 2.274 1.410 -1.004 HB2 GLU 47 2ZF HB3 H15 H 0 1 N N N 58.873 8.410 1.753 1.520 1.567 0.601 HB3 GLU 48 2ZF HG2 H16 H 0 1 N N N 60.839 7.178 2.398 3.765 1.751 1.638 HG2 GLU 49 2ZF HG3 H17 H 0 1 N N N 59.920 5.661 2.656 4.519 1.594 0.033 HG3 GLU 50 2ZF HE2 H18 H 0 1 N N N 61.134 6.809 -0.905 4.298 5.216 0.561 HE2 GLU 51 2ZF H1 H20 H 0 1 N N N 59.391 5.443 4.675 0.135 -0.087 1.271 H LEU 52 2ZF HA1 H22 H 0 1 N N N 59.797 7.097 7.085 -1.068 -1.486 -1.006 HA LEU 53 2ZF HB21 H23 H 0 0 N N N 61.089 4.548 6.093 -0.446 -3.274 0.656 HB2 LEU 54 2ZF HB31 H24 H 0 0 N N N 61.443 5.381 7.687 -1.480 -2.461 1.855 HB3 LEU 55 2ZF HG H25 H 0 1 N N N 58.942 4.079 6.706 -3.410 -2.678 0.248 HG LEU 56 2ZF HD11 H26 H 0 0 N N N 59.954 2.339 7.663 -3.174 -4.185 -1.673 HD11 LEU 57 2ZF HD12 H27 H 0 0 N N N 60.829 3.338 8.873 -1.988 -2.865 -1.808 HD12 LEU 58 2ZF HD13 H28 H 0 0 N N N 59.079 2.993 9.089 -1.467 -4.478 -1.266 HD13 LEU 59 2ZF HD21 H29 H 0 0 N N N 58.447 4.961 9.354 -3.054 -4.321 2.070 HD21 LEU 60 2ZF HD22 H30 H 0 0 N N N 59.185 6.360 8.504 -3.730 -5.107 0.624 HD22 LEU 61 2ZF HD23 H31 H 0 0 N N N 57.710 5.581 7.838 -1.999 -5.278 1.002 HD23 LEU 62 2ZF H14 H34 H 0 1 N N N 61.245 8.869 7.033 -3.624 -1.396 -0.713 H1 FKI 63 2ZF HA2 H35 H 0 1 N N N 63.116 8.258 5.367 -4.483 0.779 1.035 HA FKI 64 2ZF HB22 H36 H 0 0 N N N 63.579 11.111 5.900 -4.433 1.055 -2.003 HB2 FKI 65 2ZF HB1 H37 H 0 1 N N N 64.436 9.912 4.735 -5.303 2.151 -0.903 HB1 FKI 66 2ZF HG1 H38 H 0 1 N N N 62.792 11.670 3.782 -2.308 1.586 -0.772 HG FKI 67 2ZF HE1 H39 H 0 1 N N N 66.747 9.116 5.319 -9.099 0.161 0.549 HE1 FKI 68 # 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 2ZF O1 C DOUB N N 1 2ZF C O2 SING N N 2 2ZF O2 CT SING N N 3 2ZF CT C1 SING N N 4 2ZF CT C2 SING N N 5 2ZF CT C3 SING N N 6 2ZF C1 H11 SING N N 7 2ZF C1 H12 SING N N 8 2ZF C1 H13 SING N N 9 2ZF C2 H21 SING N N 10 2ZF C2 H22 SING N N 11 2ZF C2 H23 SING N N 12 2ZF C3 H31 SING N N 13 2ZF C3 H32 SING N N 14 2ZF C3 H33 SING N N 15 2ZF N CA SING N N 16 2ZF N H SING N N 17 2ZF CA C4 SING N N 18 2ZF CA CB SING N N 19 2ZF CA HA SING N N 20 2ZF C4 O DOUB N N 21 2ZF CB CG SING N N 22 2ZF CB HB2 SING N N 23 2ZF CB HB3 SING N N 24 2ZF CG CD SING N N 25 2ZF CG HG2 SING N N 26 2ZF CG HG3 SING N N 27 2ZF CD OE1 DOUB N N 28 2ZF CD OE2 SING N N 29 2ZF OE2 HE2 SING N N 30 2ZF N1 CA1 SING N N 31 2ZF N1 H1 SING N N 32 2ZF CA1 C5 SING N N 33 2ZF CA1 CB1 SING N N 34 2ZF CA1 HA1 SING N N 35 2ZF C5 O3 DOUB N N 36 2ZF CB1 CG1 SING N N 37 2ZF CB1 HB21 SING N N 38 2ZF CB1 HB31 SING N N 39 2ZF CG1 CD1 SING N N 40 2ZF CG1 CD2 SING N N 41 2ZF CG1 HG SING N N 42 2ZF CD1 HD11 SING N N 43 2ZF CD1 HD12 SING N N 44 2ZF CD1 HD13 SING N N 45 2ZF CD2 HD21 SING N N 46 2ZF CD2 HD22 SING N N 47 2ZF CD2 HD23 SING N N 48 2ZF N2 CA2 SING N N 49 2ZF N2 H14 SING N N 50 2ZF CA2 C6 SING N N 51 2ZF CA2 CB2 SING N N 52 2ZF CA2 HA2 SING N N 53 2ZF C6 O4 DOUB N N 54 2ZF C6 CD3 SING N N 55 2ZF CB2 CG2 SING N N 56 2ZF CB2 HB22 SING N N 57 2ZF CB2 HB1 SING N N 58 2ZF CG2 F1 SING N N 59 2ZF CG2 F2 SING N N 60 2ZF CG2 HG1 SING N N 61 2ZF CD3 OE11 SING N N 62 2ZF CD3 OE21 DOUB N N 63 2ZF OE11 HE1 SING N N 64 2ZF C N SING N N 65 2ZF C4 N1 SING N N 66 2ZF C5 N2 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 2ZF SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C)CCC(=O)O" 2ZF SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O" 2ZF SMILES CACTVS 3.352 "CC(C)C[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O" 2ZF InChI InChI 1.03 "InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1" 2ZF InChIKey InChI 1.03 WXVMZATZAOHPFR-AVGNSLFASA-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 2ZF "SYSTEMATIC NAME" ACDLabs 10.04 "N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide" 2ZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-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 2ZF "Create component" 2008-12-12 RCSB 2ZF "Modify descriptor" 2011-06-04 RCSB #