data_0F7 # _chem_comp.id 0F7 _chem_comp.name "N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 F2 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-08 _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 527.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0F7 _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 1DY8 _chem_comp.pdbx_subcomponent_list "PHQ ILE 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 0F7 C1 C1 C 0 1 N N N 33.182 -44.819 3.554 4.395 0.387 0.805 C1 PHQ 1 0F7 O1 O1 O 0 1 N N N 32.289 -45.525 4.015 4.424 0.655 1.990 O1 PHQ 2 0F7 O2 O2 O 0 1 N N N 33.341 -43.531 3.985 5.526 0.037 0.165 O2 PHQ 3 0F7 C2 C2 C 0 1 N N N 32.105 -42.933 4.398 6.745 0.001 0.954 C2 PHQ 4 0F7 C3 C3 C 0 1 Y N N 32.349 -41.829 5.382 7.900 -0.408 0.076 C3 PHQ 5 0F7 C4 C4 C 0 1 Y N N 32.534 -42.095 6.748 8.634 0.554 -0.592 C4 PHQ 6 0F7 C5 C5 C 0 1 Y N N 32.767 -41.063 7.648 9.693 0.179 -1.397 C5 PHQ 7 0F7 C6 C6 C 0 1 Y N N 32.800 -39.751 7.182 10.018 -1.158 -1.535 C6 PHQ 8 0F7 C7 C7 C 0 1 Y N N 32.603 -39.469 5.834 9.284 -2.119 -0.866 C7 PHQ 9 0F7 C8 C8 C 0 1 Y N N 32.378 -40.512 4.935 8.227 -1.744 -0.057 C8 PHQ 10 0F7 N N1 N 0 1 N N N 34.348 -45.317 3.072 3.227 0.434 0.133 N ILE 11 0F7 CA C9 C 0 1 N N S 34.606 -46.747 2.965 1.979 0.706 0.850 CA ILE 12 0F7 C C10 C 0 1 N N N 35.427 -47.278 4.167 0.858 -0.082 0.224 C ILE 13 0F7 O O3 O 0 1 N N N 36.626 -47.066 4.422 1.080 -0.802 -0.727 O ILE 14 0F7 CB C11 C 0 1 N N S 35.150 -47.109 1.623 1.660 2.200 0.768 CB ILE 15 0F7 CG1 C12 C 0 1 N N N 34.139 -46.877 0.461 1.672 2.645 -0.696 CG1 ILE 16 0F7 CG2 C13 C 0 1 N N N 35.731 -48.494 1.604 2.710 2.990 1.551 CG2 ILE 17 0F7 CD1 C14 C 0 1 N N N 34.883 -46.607 -0.871 0.496 2.003 -1.434 CD1 ILE 18 0F7 N1 N2 N 0 1 N N N 34.667 -48.000 5.049 -0.391 0.012 0.720 N LEU 19 0F7 CA1 C15 C 0 1 N N S 35.228 -48.510 6.313 -1.459 -0.836 0.184 CA LEU 20 0F7 C9 C16 C 0 1 N N N 36.399 -49.418 6.009 -2.785 -0.140 0.350 C LEU 21 0F7 O3 O5 O 0 1 N N N 36.496 -50.150 5.027 -2.878 0.819 1.087 O LEU 22 0F7 CB1 C17 C 0 1 N N N 34.101 -49.159 7.106 -1.483 -2.166 0.941 CB LEU 23 0F7 CG C18 C 0 1 N N N 32.961 -48.261 7.668 -2.599 -3.050 0.382 CG LEU 24 0F7 CD11 C19 C 0 0 N N N 31.913 -49.141 8.389 -2.255 -3.461 -1.051 CD1 LEU 25 0F7 CD2 C20 C 0 1 N N N 33.483 -47.251 8.667 -2.741 -4.302 1.251 CD2 LEU 26 0F7 N2 N3 N 0 1 N N N 37.614 -49.037 6.500 -3.866 -0.582 -0.322 N FKI 27 0F7 CA2 C21 C 0 1 N N S 38.697 -49.938 6.060 -5.167 0.060 -0.119 CA FKI 28 0F7 CC C22 C 0 1 N N N 39.303 -50.664 7.328 -6.267 -0.917 -0.446 C FKI 29 0F7 O4 O7 O 0 1 N N N 38.209 -51.388 7.918 -6.015 -1.925 -1.061 O FKI 30 0F7 CB2 C23 C 0 1 N N N 39.940 -49.086 5.612 -5.281 1.282 -1.033 CB FKI 31 0F7 CG3 C24 C 0 1 N N N 40.005 -48.762 4.108 -4.244 2.328 -0.619 CG FKI 32 0F7 F1 F1 F 0 1 N N N 39.771 -47.456 4.000 -4.271 3.395 -1.523 F1 FKI 33 0F7 F2 F2 F 0 1 N N N 39.039 -49.347 3.362 -4.543 2.797 0.665 F2 FKI 34 0F7 CD C25 C 0 1 N N N 40.256 -51.744 6.687 -7.665 -0.638 -0.012 CD FKI 35 0F7 OE1 O8 O 0 1 N N N 39.788 -52.569 5.935 -8.647 -1.511 -0.305 OE1 FKI 36 0F7 OE2 O9 O 0 1 N N N 41.428 -51.678 6.994 -7.918 0.374 0.605 OE2 FKI 37 0F7 H21 H2 H 0 1 N N N 31.594 -42.520 3.516 6.938 0.990 1.370 H21 PHQ 38 0F7 H22 H3 H 0 1 N N N 31.484 -43.703 4.879 6.632 -0.719 1.765 H22 PHQ 39 0F7 H41 H4 H 0 1 N N N 32.495 -43.114 7.103 8.381 1.598 -0.485 H41 PHQ 40 0F7 H51 H5 H 0 1 N N N 32.921 -41.275 8.696 10.267 0.930 -1.920 H51 PHQ 41 0F7 H61 H6 H 0 1 N N N 32.981 -38.943 7.875 10.845 -1.451 -2.164 H61 PHQ 42 0F7 H71 H7 H 0 1 N N N 32.624 -38.447 5.485 9.537 -3.164 -0.973 H71 PHQ 43 0F7 H81 H8 H 0 1 N N N 32.226 -40.296 3.888 7.656 -2.495 0.468 H81 PHQ 44 0F7 H H9 H 0 1 N N N 35.059 -44.677 2.779 3.214 0.288 -0.826 H ILE 45 0F7 HA H11 H 0 1 N N N 33.645 -47.278 3.032 2.089 0.415 1.894 HA ILE 46 0F7 HB H12 H 0 1 N N N 35.978 -46.408 1.438 0.674 2.385 1.195 HB ILE 47 0F7 HG12 H13 H 0 0 N N N 33.513 -47.774 0.346 1.584 3.731 -0.746 HG12 ILE 48 0F7 HG13 H14 H 0 0 N N N 33.519 -46.001 0.703 2.607 2.335 -1.162 HG13 ILE 49 0F7 HG21 H15 H 0 0 N N N 35.873 -48.818 0.563 3.679 2.890 1.061 HG21 ILE 50 0F7 HG22 H16 H 0 0 N N N 36.701 -48.492 2.123 2.426 4.042 1.581 HG22 ILE 51 0F7 HG23 H17 H 0 0 N N N 35.044 -49.186 2.113 2.775 2.602 2.567 HG23 ILE 52 0F7 HD11 H18 H 0 0 N N N 34.154 -46.543 -1.692 0.368 2.486 -2.403 HD11 ILE 53 0F7 HD12 H19 H 0 0 N N N 35.435 -45.659 -0.797 0.695 0.942 -1.581 HD12 ILE 54 0F7 HD13 H20 H 0 0 N N N 35.588 -47.428 -1.070 -0.413 2.125 -0.845 HD13 ILE 55 0F7 H1 H22 H 0 1 N N N 33.709 -48.185 4.830 -0.584 0.641 1.433 H LEU 56 0F7 HA1 H24 H 0 1 N N N 35.636 -47.709 6.947 -1.276 -1.024 -0.874 HA LEU 57 0F7 HB2 H25 H 0 1 N N N 33.622 -49.883 6.430 -0.524 -2.670 0.820 HB2 LEU 58 0F7 HB3 H26 H 0 1 N N N 34.597 -49.559 8.003 -1.664 -1.978 1.999 HB3 LEU 59 0F7 HG H27 H 0 1 N N N 32.515 -47.728 6.815 -3.538 -2.497 0.386 HG LEU 60 0F7 HD14 H28 H 0 0 N N N 32.252 -49.350 9.414 -3.000 -4.169 -1.415 HD11 LEU 61 0F7 HD15 H29 H 0 0 N N N 30.950 -48.611 8.422 -2.250 -2.578 -1.691 HD12 LEU 62 0F7 HD16 H30 H 0 0 N N N 31.792 -50.088 7.843 -1.270 -3.928 -1.069 HD13 LEU 63 0F7 HD21 H31 H 0 0 N N N 33.610 -47.735 9.647 -2.986 -4.009 2.272 HD21 LEU 64 0F7 HD22 H32 H 0 0 N N N 34.452 -46.862 8.322 -3.536 -4.932 0.853 HD22 LEU 65 0F7 HD23 H33 H 0 0 N N N 32.766 -46.422 8.758 -1.802 -4.856 1.247 HD23 LEU 66 0F7 H11 H36 H 0 1 N N N 37.754 -48.241 7.089 -3.784 -1.325 -0.939 H1 FKI 67 0F7 HA2 H37 H 0 1 N N N 38.279 -50.597 5.285 -5.259 0.375 0.921 HA FKI 68 0F7 HB21 H38 H 0 0 N N N 39.903 -48.131 6.157 -5.102 0.981 -2.065 HB2 FKI 69 0F7 HB1 H39 H 0 1 N N N 40.828 -49.695 5.835 -6.281 1.708 -0.948 HB1 FKI 70 0F7 HG1 H40 H 0 1 N N N 40.982 -49.117 3.747 -3.253 1.876 -0.619 HG FKI 71 0F7 HE1 H41 H 0 1 N N N 40.477 -53.147 5.630 -9.538 -1.288 -0.002 HE1 FKI 72 # 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 0F7 C1 O1 DOUB N N 1 0F7 C1 O2 SING N N 2 0F7 O2 C2 SING N N 3 0F7 C2 C3 SING N N 4 0F7 C2 H21 SING N N 5 0F7 C2 H22 SING N N 6 0F7 C3 C4 DOUB Y N 7 0F7 C3 C8 SING Y N 8 0F7 C4 C5 SING Y N 9 0F7 C4 H41 SING N N 10 0F7 C5 C6 DOUB Y N 11 0F7 C5 H51 SING N N 12 0F7 C6 C7 SING Y N 13 0F7 C6 H61 SING N N 14 0F7 C7 C8 DOUB Y N 15 0F7 C7 H71 SING N N 16 0F7 C8 H81 SING N N 17 0F7 N CA SING N N 18 0F7 N H SING N N 19 0F7 CA C SING N N 20 0F7 CA CB SING N N 21 0F7 CA HA SING N N 22 0F7 C O DOUB N N 23 0F7 CB CG1 SING N N 24 0F7 CB CG2 SING N N 25 0F7 CB HB SING N N 26 0F7 CG1 CD1 SING N N 27 0F7 CG1 HG12 SING N N 28 0F7 CG1 HG13 SING N N 29 0F7 CG2 HG21 SING N N 30 0F7 CG2 HG22 SING N N 31 0F7 CG2 HG23 SING N N 32 0F7 CD1 HD11 SING N N 33 0F7 CD1 HD12 SING N N 34 0F7 CD1 HD13 SING N N 35 0F7 N1 CA1 SING N N 36 0F7 N1 H1 SING N N 37 0F7 CA1 C9 SING N N 38 0F7 CA1 CB1 SING N N 39 0F7 CA1 HA1 SING N N 40 0F7 C9 O3 DOUB N N 41 0F7 CB1 CG SING N N 42 0F7 CB1 HB2 SING N N 43 0F7 CB1 HB3 SING N N 44 0F7 CG CD11 SING N N 45 0F7 CG CD2 SING N N 46 0F7 CG HG SING N N 47 0F7 CD11 HD14 SING N N 48 0F7 CD11 HD15 SING N N 49 0F7 CD11 HD16 SING N N 50 0F7 CD2 HD21 SING N N 51 0F7 CD2 HD22 SING N N 52 0F7 CD2 HD23 SING N N 53 0F7 N2 CA2 SING N N 54 0F7 N2 H11 SING N N 55 0F7 CA2 CC SING N N 56 0F7 CA2 CB2 SING N N 57 0F7 CA2 HA2 SING N N 58 0F7 CC O4 DOUB N N 59 0F7 CC CD SING N N 60 0F7 CB2 CG3 SING N N 61 0F7 CB2 HB21 SING N N 62 0F7 CB2 HB1 SING N N 63 0F7 CG3 F1 SING N N 64 0F7 CG3 F2 SING N N 65 0F7 CG3 HG1 SING N N 66 0F7 CD OE1 SING N N 67 0F7 CD OE2 DOUB N N 68 0F7 OE1 HE1 SING N N 69 0F7 C1 N SING N N 70 0F7 C N1 SING N N 71 0F7 C9 N2 SING N N 72 # 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 0F7 SMILES ACDLabs 10.04 "O=C(O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C)CC(F)F" 0F7 SMILES_CANONICAL CACTVS 3.352 "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O" 0F7 SMILES CACTVS 3.352 "CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O" 0F7 InChI InChI 1.03 "InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1" 0F7 InChIKey InChI 1.03 IXLOEMUNKMDCDV-CAIZAGQASA-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 0F7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide" 0F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]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 0F7 "Create component" 2008-12-08 RCSB 0F7 "Modify aromatic_flag" 2011-06-04 RCSB 0F7 "Modify descriptor" 2011-06-04 RCSB #