data_0EO # _chem_comp.id 0EO _chem_comp.name ;(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H55 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PD125754 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _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 633.816 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EO _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 1EED _chem_comp.pdbx_subcomponent_list "BOC FOG CHS 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 0EO O1 O1 O 0 1 N N N 2.118 27.189 20.331 -5.378 -0.903 0.570 O1 BOC 1 0EO C C1 C 0 1 N N N 2.659 26.409 19.487 -5.031 0.150 1.069 C BOC 2 0EO O2 O2 O 0 1 N N N 2.204 25.018 19.366 -4.916 0.256 2.406 O2 BOC 3 0EO CT C2 C 0 1 N N N 1.362 24.357 20.358 -5.222 -0.927 3.190 CT BOC 4 0EO C1 C3 C 0 1 N N N 0.973 22.971 19.817 -4.282 -2.065 2.785 C1 BOC 5 0EO C2 C4 C 0 1 N N N 0.107 25.187 20.642 -5.036 -0.616 4.676 C2 BOC 6 0EO C3 C5 C 0 1 N N N 2.162 24.156 21.647 -6.671 -1.348 2.934 C3 BOC 7 0EO C4 C6 C 0 1 N N N 3.406 32.158 15.878 -0.051 -0.510 -1.039 C FOG 8 0EO O11 O4 O 0 1 N N N 3.045 33.123 16.562 -0.439 -1.237 -0.149 O FOG 9 0EO CA1 C7 C 0 1 N N N 2.779 30.770 16.101 -1.007 0.453 -1.695 CA1 FOG 10 0EO CM C8 C 0 1 N N N 3.257 30.172 17.445 -2.391 0.312 -1.058 CM FOG 11 0EO CH C9 C 0 1 N N S 3.850 28.774 17.204 -3.361 1.290 -1.724 CH FOG 12 0EO OH O5 O 0 1 N N N 2.866 27.986 16.562 -2.952 2.631 -1.447 OH FOG 13 0EO CA C10 C 0 1 N N S 4.295 28.094 18.517 -4.771 1.063 -1.175 CA FOG 14 0EO N N1 N 0 1 N N N 3.665 26.735 18.638 -4.757 1.209 0.282 N FOG 15 0EO CB C11 C 0 1 N N N 5.833 27.998 18.405 -5.726 2.093 -1.782 CB FOG 16 0EO CG C12 C 0 1 Y N N 6.558 27.597 19.695 -7.135 1.794 -1.338 CG FOG 17 0EO CD1 C13 C 0 1 Y N N 5.888 26.869 20.683 -7.629 2.362 -0.178 CD1 FOG 18 0EO CD2 C14 C 0 1 Y N N 7.903 27.955 19.877 -7.935 0.957 -2.093 CD2 FOG 19 0EO CE1 C15 C 0 1 Y N N 6.562 26.492 21.851 -8.921 2.088 0.230 CE1 FOG 20 0EO CE2 C16 C 0 1 Y N N 8.577 27.576 21.044 -9.227 0.683 -1.685 CE2 FOG 21 0EO CZ C17 C 0 1 Y N N 7.906 26.845 22.031 -9.719 1.247 -0.523 CZ FOG 22 0EO N1 N2 N 0 1 N N N 4.324 32.222 14.915 1.234 -0.563 -1.441 N CHS 23 0EO CA2 C18 C 0 1 N N S 5.078 33.463 14.612 2.136 -1.572 -0.880 CA CHS 24 0EO CB1 C19 C 0 1 N N N 6.575 33.252 14.932 2.042 -2.856 -1.708 CB CHS 25 0EO CG1 C20 C 0 1 N N N 6.828 32.594 16.304 2.863 -3.958 -1.035 CG CHS 26 0EO CD11 C21 C 0 0 N N N 6.326 33.522 17.415 2.874 -5.202 -1.925 CD1 CHS 27 0EO CD21 C22 C 0 0 N N N 8.211 32.351 16.495 2.239 -4.304 0.319 CD2 CHS 28 0EO CE11 C23 C 0 0 N N N 6.521 32.882 18.793 3.695 -6.304 -1.252 CE1 CHS 29 0EO CE21 C24 C 0 0 N N N 8.467 31.649 17.838 3.060 -5.406 0.992 CE2 CHS 30 0EO CZ1 C25 C 0 1 N N N 7.989 32.521 18.998 3.070 -6.650 0.101 CZ CHS 31 0EO CH1 C26 C 0 1 N N S 4.961 33.849 13.128 3.572 -1.048 -0.914 CH CHS 32 0EO OH1 O7 O 0 1 N N N 5.382 32.769 12.313 3.947 -0.772 -2.265 OH CHS 33 0EO CM1 C27 C 0 1 N N N 3.515 34.207 12.769 3.666 0.236 -0.086 CM CHS 34 0EO C5 C28 C 0 1 N N N 3.200 35.631 13.229 5.103 0.686 -0.017 C CHS 35 0EO O O8 O 0 1 N N N 2.929 35.862 14.414 5.967 0.043 -0.575 O CHS 36 0EO N2 N3 N 0 1 N N N 3.425 36.609 12.330 5.427 1.802 0.665 N LEU 37 0EO CA3 C29 C 0 1 N N S 3.246 38.017 12.682 6.824 2.239 0.732 CA LEU 38 0EO C6 C30 C 0 1 N N N 1.770 38.294 12.982 7.521 1.522 1.859 C LEU 39 0EO O3 O10 O 0 1 N N N 0.894 38.009 12.166 6.914 0.727 2.537 O LEU 40 0EO CB2 C31 C 0 1 N N N 3.701 38.889 11.524 6.875 3.748 0.979 CB LEU 41 0EO CG2 C32 C 0 1 N N N 3.578 40.381 11.872 6.278 4.482 -0.224 CG LEU 42 0EO CD12 C33 C 0 0 N N N 4.139 40.733 13.156 6.214 5.981 0.074 CD1 LEU 43 0EO CD22 C34 C 0 0 N N N 3.913 41.367 10.781 7.156 4.243 -1.454 CD2 LEU 44 0EO OXT O11 O 0 1 N Y N 1.389 38.849 14.105 8.817 1.766 2.110 OXT LEU 45 0EO H11 H1 H 0 1 N N N 0.337 22.455 20.552 -3.250 -1.765 2.967 H11 BOC 46 0EO H12 H2 H 0 1 N N N 0.421 23.088 18.872 -4.512 -2.953 3.374 H12 BOC 47 0EO H13 H3 H 0 1 N N N 1.883 22.378 19.640 -4.415 -2.286 1.726 H13 BOC 48 0EO H21 H4 H 0 1 N N N -0.512 24.672 21.391 -5.706 0.194 4.964 H21 BOC 49 0EO H22 H5 H 0 1 N N N 0.400 26.175 21.026 -5.266 -1.505 5.265 H22 BOC 50 0EO H23 H6 H 0 1 N N N -0.469 25.311 19.713 -4.004 -0.317 4.858 H23 BOC 51 0EO H31 H7 H 0 1 N N N 1.530 23.658 22.397 -6.803 -1.570 1.875 H31 BOC 52 0EO H32 H8 H 0 1 N N N 3.044 23.532 21.438 -6.901 -2.236 3.523 H32 BOC 53 0EO H33 H9 H 0 1 N N N 2.487 25.133 22.033 -7.341 -0.538 3.222 H33 BOC 54 0EO HA1 H11 H 0 1 N N N 1.683 30.867 16.118 -0.646 1.472 -1.559 HA1 FOG 55 0EO HM H12 H 0 1 N Y N 4.026 30.825 17.884 -2.752 -0.707 -1.195 HM FOG 56 0EO HA H13 H 0 1 N N N 3.989 28.654 19.413 -5.105 0.059 -1.437 HA FOG 57 0EO H H14 H 0 1 N N N 4.016 26.012 18.044 -4.550 2.069 0.681 H FOG 58 0EO HB2 H16 H 0 1 N N N 6.064 27.239 17.644 -5.444 3.091 -1.448 HB2 FOG 59 0EO HB3 H17 H 0 1 N N N 6.207 28.989 18.107 -5.670 2.044 -2.869 HB3 FOG 60 0EO HD1 H18 H 0 1 N N N 4.852 26.598 20.545 -7.005 3.019 0.410 HD1 FOG 61 0EO HD2 H19 H 0 1 N N N 8.418 28.523 19.116 -7.551 0.518 -3.001 HD2 FOG 62 0EO HE1 H20 H 0 1 N N N 6.045 25.929 22.614 -9.307 2.530 1.136 HE1 FOG 63 0EO HE2 H21 H 0 1 N N N 9.613 27.847 21.182 -9.852 0.030 -2.276 HE2 FOG 64 0EO HZ H22 H 0 1 N N N 8.425 26.553 22.932 -10.729 1.032 -0.204 HZ FOG 65 0EO HCH H23 H 0 1 N N N 4.748 28.874 16.577 -3.360 1.125 -2.802 HCH FOG 66 0EO HO1 H24 H 0 1 N N N 3.211 27.115 16.403 -2.854 2.825 -0.504 HO1 FOG 67 0EO HM1 H25 H 0 1 N N N 2.404 30.094 18.135 -2.325 0.535 0.007 HM1 FOG 68 0EO HA2 H26 H 0 1 N N N 3.080 30.102 15.281 -1.073 0.230 -2.760 HA2 FOG 69 0EO H1 H28 H 0 1 N N N 4.512 31.401 14.375 1.562 0.067 -2.101 H CHS 70 0EO HA3 H30 H 0 1 N N N 4.650 34.267 15.229 1.850 -1.783 0.150 HA CHS 71 0EO HB21 H31 H 0 0 N N N 7.002 32.599 14.156 1.000 -3.169 -1.776 HB2 CHS 72 0EO HB31 H32 H 0 0 N N N 7.067 34.236 14.929 2.432 -2.672 -2.709 HB3 CHS 73 0EO HG H33 H 0 1 N N N 6.289 31.636 16.337 3.885 -3.609 -0.885 HG CHS 74 0EO HD12 H34 H 0 0 N N N 6.890 34.465 17.376 1.852 -5.550 -2.075 HD12 CHS 75 0EO HD13 H35 H 0 0 N N N 5.255 33.719 17.260 3.318 -4.955 -2.889 HD13 CHS 76 0EO HD23 H36 H 0 0 N N N 8.577 31.709 15.680 2.231 -3.418 0.953 HD23 CHS 77 0EO HD22 H37 H 0 0 N N N 8.747 33.311 16.486 1.217 -4.653 0.169 HD22 CHS 78 0EO HE12 H38 H 0 0 N N N 6.210 33.594 19.572 3.702 -7.190 -1.886 HE12 CHS 79 0EO HE13 H39 H 0 0 N N N 5.910 31.970 18.860 4.716 -5.955 -1.102 HE13 CHS 80 0EO HE23 H40 H 0 0 N N N 7.920 30.695 17.856 4.082 -5.058 1.141 HE23 CHS 81 0EO HE22 H41 H 0 0 N N N 9.546 31.463 17.948 2.615 -5.653 1.956 HE22 CHS 82 0EO HZ2 H42 H 0 1 N N N 8.591 33.441 19.037 2.049 -6.998 -0.049 HZ2 CHS 83 0EO HZ3 H43 H 0 1 N N N 8.102 31.969 19.942 3.655 -7.435 0.581 HZ3 CHS 84 0EO HH H44 H 0 1 N N N 5.602 34.725 12.953 4.243 -1.799 -0.496 HH CHS 85 0EO HO H45 H 0 1 N N N 5.307 33.014 11.398 3.392 -0.110 -2.700 HO CHS 86 0EO HM11 H46 H 0 0 N N N 3.384 34.139 11.679 3.064 1.015 -0.554 HM1 CHS 87 0EO HM2 H47 H 0 1 N N N 2.832 33.504 13.268 3.296 0.046 0.922 HM2 CHS 88 0EO H2 H49 H 0 1 N N N 3.720 36.368 11.405 4.736 2.316 1.111 H LEU 89 0EO HA4 H51 H 0 1 N N N 3.846 38.247 13.575 7.323 2.008 -0.209 HA LEU 90 0EO HB22 H52 H 0 0 N N N 4.753 38.661 11.298 6.300 3.989 1.873 HB2 LEU 91 0EO HB32 H53 H 0 0 N N N 3.072 38.674 10.647 7.910 4.059 1.117 HB3 LEU 92 0EO HG1 H54 H 0 1 N N N 2.488 40.497 11.968 5.273 4.107 -0.417 HG LEU 93 0EO HD11 H55 H 0 0 N N N 4.012 41.812 13.329 7.220 6.357 0.267 HD11 LEU 94 0EO HD14 H56 H 0 0 N N N 3.622 40.171 13.948 5.790 6.504 -0.783 HD12 LEU 95 0EO HD15 H57 H 0 0 N N N 5.210 40.484 13.169 5.589 6.151 0.950 HD13 LEU 96 0EO HD21 H58 H 0 0 N N N 3.784 42.392 11.160 7.202 3.175 -1.666 HD21 LEU 97 0EO HD24 H59 H 0 0 N N N 4.956 41.222 10.463 6.732 4.766 -2.311 HD22 LEU 98 0EO HD25 H60 H 0 0 N N N 3.243 41.207 9.924 8.161 4.619 -1.261 HD23 LEU 99 0EO HXT H61 H 0 1 N Y N 0.444 38.946 14.106 9.221 1.282 2.843 HXT LEU 100 # # 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 0EO O1 C DOUB N N 1 0EO C O2 SING N N 2 0EO O2 CT SING N N 3 0EO CT C1 SING N N 4 0EO CT C2 SING N N 5 0EO CT C3 SING N N 6 0EO C1 H11 SING N N 7 0EO C1 H12 SING N N 8 0EO C1 H13 SING N N 9 0EO C2 H21 SING N N 10 0EO C2 H22 SING N N 11 0EO C2 H23 SING N N 12 0EO C3 H31 SING N N 13 0EO C3 H32 SING N N 14 0EO C3 H33 SING N N 15 0EO C4 O11 DOUB N N 16 0EO C4 CA1 SING N N 17 0EO CA1 CM SING N N 18 0EO CA1 HA1 SING N N 19 0EO CA1 HA2 SING N N 20 0EO CM CH SING N N 21 0EO CM HM SING N N 22 0EO CM HM1 SING N N 23 0EO CH OH SING N N 24 0EO CH CA SING N N 25 0EO CH HCH SING N N 26 0EO OH HO1 SING N N 27 0EO CA N SING N N 28 0EO CA CB SING N N 29 0EO CA HA SING N N 30 0EO N H SING N N 31 0EO CB CG SING N N 32 0EO CB HB2 SING N N 33 0EO CB HB3 SING N N 34 0EO CG CD1 DOUB Y N 35 0EO CG CD2 SING Y N 36 0EO CD1 CE1 SING Y N 37 0EO CD1 HD1 SING N N 38 0EO CD2 CE2 DOUB Y N 39 0EO CD2 HD2 SING N N 40 0EO CE1 CZ DOUB Y N 41 0EO CE1 HE1 SING N N 42 0EO CE2 CZ SING Y N 43 0EO CE2 HE2 SING N N 44 0EO CZ HZ SING N N 45 0EO N1 CA2 SING N N 46 0EO N1 H1 SING N N 47 0EO CA2 CB1 SING N N 48 0EO CA2 CH1 SING N N 49 0EO CA2 HA3 SING N N 50 0EO CB1 CG1 SING N N 51 0EO CB1 HB21 SING N N 52 0EO CB1 HB31 SING N N 53 0EO CG1 CD11 SING N N 54 0EO CG1 CD21 SING N N 55 0EO CG1 HG SING N N 56 0EO CD11 CE11 SING N N 57 0EO CD11 HD12 SING N N 58 0EO CD11 HD13 SING N N 59 0EO CD21 CE21 SING N N 60 0EO CD21 HD23 SING N N 61 0EO CD21 HD22 SING N N 62 0EO CE11 CZ1 SING N N 63 0EO CE11 HE12 SING N N 64 0EO CE11 HE13 SING N N 65 0EO CE21 CZ1 SING N N 66 0EO CE21 HE23 SING N N 67 0EO CE21 HE22 SING N N 68 0EO CZ1 HZ2 SING N N 69 0EO CZ1 HZ3 SING N N 70 0EO CH1 OH1 SING N N 71 0EO CH1 CM1 SING N N 72 0EO CH1 HH SING N N 73 0EO OH1 HO SING N N 74 0EO CM1 C5 SING N N 75 0EO CM1 HM11 SING N N 76 0EO CM1 HM2 SING N N 77 0EO C5 O DOUB N N 78 0EO N2 CA3 SING N N 79 0EO N2 H2 SING N N 80 0EO CA3 C6 SING N N 81 0EO CA3 CB2 SING N N 82 0EO CA3 HA4 SING N N 83 0EO C6 O3 DOUB N N 84 0EO C6 OXT SING N N 85 0EO CB2 CG2 SING N N 86 0EO CB2 HB22 SING N N 87 0EO CB2 HB32 SING N N 88 0EO CG2 CD12 SING N N 89 0EO CG2 CD22 SING N N 90 0EO CG2 HG1 SING N N 91 0EO CD12 HD11 SING N N 92 0EO CD12 HD14 SING N N 93 0EO CD12 HD15 SING N N 94 0EO CD22 HD21 SING N N 95 0EO CD22 HD24 SING N N 96 0EO CD22 HD25 SING N N 97 0EO OXT HXT SING N N 98 0EO C N SING N N 99 0EO C4 N1 SING N N 100 0EO C5 N2 SING N N 101 # # 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 0EO SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)CC(O)C(NC(=O)CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CCCCC2)CC(C)C" 0EO InChI InChI 1.03 "InChI=1S/C34H55N3O8/c1-22(2)18-27(32(42)43)36-31(41)21-29(39)26(20-24-14-10-7-11-15-24)35-30(40)17-16-28(38)25(19-23-12-8-6-9-13-23)37-33(44)45-34(3,4)5/h6,8-9,12-13,22,24-29,38-39H,7,10-11,14-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t25-,26-,27-,28-,29-/m0/s1" 0EO InChIKey InChI 1.03 UYUPAZNZXXOTIF-ZIUUJSQJSA-N 0EO SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O" 0EO SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O" 0EO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O" 0EO SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O" # # 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 0EO "SYSTEMATIC NAME" ACDLabs 12.01 "(6S,7S,12S,13S,17S)-6-benzyl-12-(cyclohexylmethyl)-7,13-dihydroxy-2,2-dimethyl-17-(2-methylpropyl)-4,10,15-trioxo-3-oxa-5,11,16-triazaoctadecan-18-oic acid (non-preferred name)" 0EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]-3-oxidanyl-pentanoyl]amino]-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 0EO "Create component" 2008-09-14 RCSB 0EO "Modify name" 2011-07-15 RCSB 0EO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0EO _pdbx_chem_comp_synonyms.name PD125754 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##