data_0ZT # _chem_comp.id 0ZT _chem_comp.name "N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H49 N5 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-13 _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 703.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ZT _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 1ZSR _chem_comp.pdbx_subcomponent_list "BOC R00 GLU PHE NH2" _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 0ZT O1 O1 O 0 1 N N N -9.325 14.299 30.100 -6.701 0.105 1.152 O1 BOC 1 0ZT C C1 C 0 1 N N N -10.174 14.964 30.674 -6.053 0.891 0.489 C BOC 2 0ZT O2 O2 O 0 1 N N N -10.178 15.296 32.008 -6.274 2.213 0.606 O2 BOC 3 0ZT CT C2 C 0 1 N N N -8.951 15.379 32.853 -7.302 2.630 1.543 CT BOC 4 0ZT C1 C3 C 0 1 N N N -9.419 15.835 34.220 -6.936 2.148 2.949 C1 BOC 5 0ZT C2 C4 C 0 1 N N N -7.981 16.391 32.242 -7.409 4.156 1.538 C2 BOC 6 0ZT C3 C5 C 0 1 N N N -8.316 13.991 32.941 -8.645 2.023 1.130 C3 BOC 7 0ZT N N1 N 0 1 N N N -11.279 15.545 30.078 -5.109 0.438 -0.359 N R00 8 0ZT CA C6 C 0 1 N N S -11.619 15.329 28.669 -4.864 -1.002 -0.482 C1 R00 9 0ZT C4 C7 C 0 1 N N S -11.226 16.535 27.772 -3.431 -1.236 -0.966 C2 R00 10 0ZT OS O4 O 0 1 N N N -11.952 17.685 28.151 -3.251 -0.612 -2.239 O1 R00 11 0ZT CB C8 C 0 1 N N N -13.121 15.016 28.530 -5.847 -1.602 -1.488 C3 R00 12 0ZT CG C9 C 0 1 Y N N -13.529 13.723 29.187 -7.251 -1.481 -0.953 C4 R00 13 0ZT CD1 C10 C 0 1 Y N N -14.562 13.694 30.108 -8.004 -0.357 -1.237 C5 R00 14 0ZT CD2 C11 C 0 1 Y N N -12.841 12.539 28.914 -7.786 -2.496 -0.182 C6 R00 15 0ZT CE1 C12 C 0 1 Y N N -14.905 12.513 30.754 -9.292 -0.246 -0.746 C7 R00 16 0ZT CE2 C13 C 0 1 Y N N -13.179 11.349 29.557 -9.074 -2.384 0.309 C8 R00 17 0ZT CZ C14 C 0 1 Y N N -14.213 11.339 30.480 -9.825 -1.258 0.029 C9 R00 18 0ZT CM C15 C 0 1 N N N -9.715 16.804 27.900 -2.448 -0.635 0.040 C10 R00 19 0ZT N1 N2 N 0 1 N N N -9.302 18.007 27.187 -1.073 -0.860 -0.425 N2 R00 20 0ZT CA1 C16 C 0 1 N N S -7.924 17.954 26.682 -0.100 -0.258 0.497 C11 R00 21 0ZT C5 C17 C 0 1 N N N -7.796 16.930 25.558 1.186 0.016 -0.239 C R00 22 0ZT O O5 O 0 1 N N N -7.820 15.718 25.795 1.283 -0.263 -1.415 O R00 23 0ZT CB1 C18 C 0 1 N N N -6.933 17.596 27.805 0.170 -1.221 1.654 C13 R00 24 0ZT CG1 C19 C 0 1 Y N N -5.519 17.393 27.329 0.672 -2.533 1.109 C14 R00 25 0ZT CD11 C20 C 0 0 Y N N -4.767 16.323 27.796 2.030 -2.775 1.032 C15 R00 26 0ZT CD21 C21 C 0 0 Y N N -4.937 18.276 26.422 -0.227 -3.497 0.692 C16 R00 27 0ZT CE11 C22 C 0 0 Y N N -3.456 16.126 27.371 2.491 -3.979 0.532 C17 R00 28 0ZT CE21 C23 C 0 0 Y N N -3.625 18.088 25.988 0.234 -4.701 0.191 C18 R00 29 0ZT CZ1 C24 C 0 1 Y N N -2.884 17.007 26.466 1.593 -4.941 0.109 C19 R00 30 0ZT N2 N3 N 0 1 N N N -7.648 17.431 24.336 2.229 0.571 0.410 N GLU 31 0ZT CA2 C25 C 0 1 N N S -7.519 16.580 23.163 3.479 0.837 -0.305 CA GLU 32 0ZT C6 C26 C 0 1 N N N -6.680 17.307 22.115 4.624 0.859 0.675 C GLU 33 0ZT O3 O7 O 0 1 N N N -6.932 18.470 21.792 4.416 0.670 1.855 O GLU 34 0ZT CB2 C27 C 0 1 N N N -8.920 16.257 22.620 3.385 2.192 -1.009 CB GLU 35 0ZT CG2 C28 C 0 1 N N N -8.987 15.282 21.448 2.306 2.131 -2.091 CG GLU 36 0ZT CD C29 C 0 1 N N N -8.483 15.876 20.139 2.213 3.466 -2.785 CD GLU 37 0ZT OE1 O8 O 0 1 N N N -8.650 17.099 19.928 2.937 4.373 -2.448 OE1 GLU 38 0ZT OE2 O9 O 0 1 N N N -7.935 15.115 19.311 1.327 3.647 -3.777 OE2 GLU 39 0ZT N3 N4 N 0 1 N N N -5.664 16.632 21.598 5.879 1.087 0.241 N PHE 40 0ZT CA3 C30 C 0 1 N N S -4.836 17.241 20.585 6.992 1.108 1.193 CA PHE 41 0ZT C7 C31 C 0 1 N N N -4.560 16.246 19.480 7.106 2.482 1.802 C PHE 42 0ZT O4 O11 O 0 1 N N N -4.260 15.085 19.734 6.335 3.358 1.472 O PHE 43 0ZT CB3 C32 C 0 1 N N N -3.535 17.764 21.204 8.292 0.762 0.466 CB PHE 44 0ZT CG3 C33 C 0 1 Y N N -2.672 16.702 21.824 8.225 -0.657 -0.037 CG PHE 45 0ZT CD12 C34 C 0 0 Y N N -1.580 16.191 21.141 7.721 -0.920 -1.297 CD1 PHE 46 0ZT CD22 C35 C 0 0 Y N N -2.927 16.240 23.111 8.671 -1.694 0.760 CD2 PHE 47 0ZT CE12 C36 C 0 0 Y N N -0.747 15.240 21.732 7.659 -2.222 -1.758 CE1 PHE 48 0ZT CE22 C37 C 0 0 Y N N -2.101 15.287 23.709 8.609 -2.996 0.299 CE2 PHE 49 0ZT CZ2 C38 C 0 1 Y N N -1.008 14.789 23.017 8.101 -3.260 -0.960 CZ PHE 50 0ZT N4 N5 N 0 1 N N N -4.690 16.695 18.244 8.066 2.738 2.712 N NH2 51 0ZT H11 H1 H 0 1 N N N -8.555 15.917 34.896 -5.980 2.580 3.243 H11 BOC 52 0ZT H12 H2 H 0 1 N N N -9.909 16.816 34.131 -7.708 2.461 3.652 H12 BOC 53 0ZT H13 H3 H 0 1 N N N -10.133 15.104 34.626 -6.860 1.061 2.952 H13 BOC 54 0ZT H21 H4 H 0 1 N N N -7.076 16.454 32.864 -7.670 4.499 0.537 H21 BOC 55 0ZT H22 H5 H 0 1 N N N -7.707 16.069 31.227 -8.181 4.468 2.242 H22 BOC 56 0ZT H23 H6 H 0 1 N N N -8.463 17.379 32.196 -6.452 4.588 1.833 H23 BOC 57 0ZT H31 H7 H 0 1 N N N -7.410 14.041 33.562 -8.569 0.936 1.133 H31 BOC 58 0ZT H32 H8 H 0 1 N N N -9.032 13.288 33.393 -9.417 2.336 1.833 H32 BOC 59 0ZT H33 H9 H 0 1 N N N -8.050 13.645 31.931 -8.905 2.366 0.128 H33 BOC 60 0ZT H H11 H 0 1 N N N -11.868 16.135 30.630 -4.591 1.064 -0.888 H1 R00 61 0ZT HA H13 H 0 1 N N N -11.033 14.467 28.317 -5.001 -1.478 0.489 H R00 62 0ZT HC H14 H 0 1 N N N -11.467 16.295 26.726 -3.249 -2.306 -1.058 H3 R00 63 0ZT HOS H15 H 0 1 N N N -11.703 18.415 27.596 -3.398 0.344 -2.233 H4 R00 64 0ZT HB1 H16 H 0 1 N N N -13.686 15.833 29.002 -5.772 -1.066 -2.434 H5 R00 65 0ZT HB2 H17 H 0 1 N N N -13.358 14.945 27.458 -5.608 -2.654 -1.646 H6 R00 66 0ZT HD1 H18 H 0 1 N N N -15.108 14.600 30.327 -7.587 0.433 -1.843 H7 R00 67 0ZT HD2 H19 H 0 1 N N N -12.036 12.545 28.195 -7.200 -3.375 0.036 H8 R00 68 0ZT HE1 H20 H 0 1 N N N -15.712 12.507 31.472 -9.880 0.632 -0.968 H9 R00 69 0ZT HE2 H21 H 0 1 N N N -12.638 10.440 29.337 -9.493 -3.177 0.911 H10 R00 70 0ZT HZ H22 H 0 1 N N N -14.480 10.422 30.985 -10.831 -1.171 0.413 H11 R00 71 0ZT HM1 H23 H 0 1 N N N -9.472 16.929 28.965 -2.630 0.436 0.132 H12 R00 72 0ZT HM2 H24 H 0 1 N N N -9.171 15.945 27.480 -2.586 -1.111 1.011 H13 R00 73 0ZT H1 H26 H 0 1 N N N -9.371 18.780 27.818 -0.947 -0.510 -1.363 H14 R00 74 0ZT HA1 H28 H 0 1 N N N -7.681 18.954 26.294 -0.501 0.677 0.888 H15 R00 75 0ZT HB21 H29 H 0 0 N N N -6.932 18.420 28.533 0.921 -0.792 2.317 H16 R00 76 0ZT HB3 H30 H 0 1 N N N -7.272 16.660 28.273 -0.753 -1.388 2.211 H17 R00 77 0ZT HD11 H31 H 0 0 N N N -5.206 15.632 28.500 2.732 -2.024 1.362 H18 R00 78 0ZT HD21 H32 H 0 0 N N N -5.508 19.115 26.051 -1.288 -3.310 0.756 H19 R00 79 0ZT HE11 H33 H 0 0 N N N -2.886 15.289 27.745 3.553 -4.168 0.471 H20 R00 80 0ZT HE21 H34 H 0 0 N N N -3.184 18.778 25.284 -0.468 -5.454 -0.134 H21 R00 81 0ZT HZ1 H35 H 0 1 N N N -1.868 16.857 26.132 1.952 -5.881 -0.282 H22 R00 82 0ZT H2 H37 H 0 1 N N N -7.625 18.424 24.219 2.151 0.794 1.351 H GLU 83 0ZT HA2 H39 H 0 1 N N N -7.019 15.635 23.422 3.649 0.054 -1.044 HA GLU 84 0ZT HB22 H40 H 0 0 N N N -9.495 15.813 23.446 3.128 2.963 -0.282 HB2 GLU 85 0ZT HB31 H41 H 0 0 N N N -9.364 17.205 22.281 4.345 2.431 -1.467 HB3 GLU 86 0ZT HG2 H42 H 0 1 N N N -8.364 14.409 21.691 2.563 1.361 -2.818 HG2 GLU 87 0ZT HG3 H43 H 0 1 N N N -10.037 14.984 21.308 1.345 1.892 -1.633 HG3 GLU 88 0ZT HE22 H44 H 0 0 N N N -7.686 15.612 18.540 1.304 4.520 -4.191 HE2 GLU 89 0ZT H3 H46 H 0 1 N N N -5.471 15.702 21.909 6.046 1.238 -0.703 H PHE 90 0ZT HA3 H48 H 0 1 N N N -5.368 18.100 20.149 6.810 0.376 1.980 HA PHE 91 0ZT HB23 H49 H 0 0 N N N -2.953 18.249 20.406 8.429 1.440 -0.377 HB2 PHE 92 0ZT HB32 H50 H 0 0 N N N -3.802 18.484 21.991 9.132 0.864 1.154 HB3 PHE 93 0ZT HD12 H51 H 0 0 N N N -1.371 16.533 20.138 7.376 -0.109 -1.921 HD1 PHE 94 0ZT HD22 H52 H 0 0 N N N -3.777 16.624 23.656 9.069 -1.488 1.742 HD2 PHE 95 0ZT HE12 H53 H 0 0 N N N 0.102 14.855 21.188 7.265 -2.428 -2.742 HE1 PHE 96 0ZT HE23 H54 H 0 0 N N N -2.313 14.938 24.709 8.958 -3.807 0.921 HE2 PHE 97 0ZT HZ2 H55 H 0 1 N N N -0.363 14.054 23.476 8.052 -4.277 -1.320 HZ PHE 98 0ZT HN1 H57 H 0 1 N N N -4.542 16.079 17.470 8.684 2.038 2.976 HN1 NH2 99 0ZT HN2 H58 H 0 1 N N N -4.936 17.651 18.082 8.140 3.622 3.104 HN2 NH2 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 0ZT O1 C DOUB N N 1 0ZT C O2 SING N N 2 0ZT O2 CT SING N N 3 0ZT CT C1 SING N N 4 0ZT CT C2 SING N N 5 0ZT CT C3 SING N N 6 0ZT C1 H11 SING N N 7 0ZT C1 H12 SING N N 8 0ZT C1 H13 SING N N 9 0ZT C2 H21 SING N N 10 0ZT C2 H22 SING N N 11 0ZT C2 H23 SING N N 12 0ZT C3 H31 SING N N 13 0ZT C3 H32 SING N N 14 0ZT C3 H33 SING N N 15 0ZT N CA SING N N 16 0ZT N H SING N N 17 0ZT CA C4 SING N N 18 0ZT CA CB SING N N 19 0ZT CA HA SING N N 20 0ZT C4 OS SING N N 21 0ZT C4 CM SING N N 22 0ZT C4 HC SING N N 23 0ZT OS HOS SING N N 24 0ZT CB CG SING N N 25 0ZT CB HB1 SING N N 26 0ZT CB HB2 SING N N 27 0ZT CG CD1 DOUB Y N 28 0ZT CG CD2 SING Y N 29 0ZT CD1 CE1 SING Y N 30 0ZT CD1 HD1 SING N N 31 0ZT CD2 CE2 DOUB Y N 32 0ZT CD2 HD2 SING N N 33 0ZT CE1 CZ DOUB Y N 34 0ZT CE1 HE1 SING N N 35 0ZT CE2 CZ SING Y N 36 0ZT CE2 HE2 SING N N 37 0ZT CZ HZ SING N N 38 0ZT CM HM1 SING N N 39 0ZT CM HM2 SING N N 40 0ZT N1 CA1 SING N N 41 0ZT N1 H1 SING N N 42 0ZT CA1 C5 SING N N 43 0ZT CA1 CB1 SING N N 44 0ZT CA1 HA1 SING N N 45 0ZT C5 O DOUB N N 46 0ZT CB1 CG1 SING N N 47 0ZT CB1 HB21 SING N N 48 0ZT CB1 HB3 SING N N 49 0ZT CG1 CD11 DOUB Y N 50 0ZT CG1 CD21 SING Y N 51 0ZT CD11 CE11 SING Y N 52 0ZT CD11 HD11 SING N N 53 0ZT CD21 CE21 DOUB Y N 54 0ZT CD21 HD21 SING N N 55 0ZT CE11 CZ1 DOUB Y N 56 0ZT CE11 HE11 SING N N 57 0ZT CE21 CZ1 SING Y N 58 0ZT CE21 HE21 SING N N 59 0ZT CZ1 HZ1 SING N N 60 0ZT N2 CA2 SING N N 61 0ZT N2 H2 SING N N 62 0ZT CA2 C6 SING N N 63 0ZT CA2 CB2 SING N N 64 0ZT CA2 HA2 SING N N 65 0ZT C6 O3 DOUB N N 66 0ZT CB2 CG2 SING N N 67 0ZT CB2 HB22 SING N N 68 0ZT CB2 HB31 SING N N 69 0ZT CG2 CD SING N N 70 0ZT CG2 HG2 SING N N 71 0ZT CG2 HG3 SING N N 72 0ZT CD OE1 DOUB N N 73 0ZT CD OE2 SING N N 74 0ZT OE2 HE22 SING N N 75 0ZT N3 CA3 SING N N 76 0ZT N3 H3 SING N N 77 0ZT CA3 C7 SING N N 78 0ZT CA3 CB3 SING N N 79 0ZT CA3 HA3 SING N N 80 0ZT C7 O4 DOUB N N 81 0ZT CB3 CG3 SING N N 82 0ZT CB3 HB23 SING N N 83 0ZT CB3 HB32 SING N N 84 0ZT CG3 CD12 DOUB Y N 85 0ZT CG3 CD22 SING Y N 86 0ZT CD12 CE12 SING Y N 87 0ZT CD12 HD12 SING N N 88 0ZT CD22 CE22 DOUB Y N 89 0ZT CD22 HD22 SING N N 90 0ZT CE12 CZ2 DOUB Y N 91 0ZT CE12 HE12 SING N N 92 0ZT CE22 CZ2 SING Y N 93 0ZT CE22 HE23 SING N N 94 0ZT CZ2 HZ2 SING N N 95 0ZT N4 HN1 SING N N 96 0ZT N4 HN2 SING N N 97 0ZT C N SING N N 98 0ZT CM N1 SING N N 99 0ZT C5 N2 SING N N 100 0ZT C6 N3 SING N N 101 0ZT C7 N4 SING N N 102 # 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 0ZT SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)C(NCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3" 0ZT SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O" 0ZT SMILES CACTVS 3.370 "CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O" 0ZT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O" 0ZT SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N)O" 0ZT InChI InChI 1.03 ;InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1 ; 0ZT InChIKey InChI 1.03 MPMUDVMRFYJRLP-XDIGFQIYSA-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 0ZT "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide" 0ZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4S)-5-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-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 0ZT "Create component" 2008-08-13 RCSB 0ZT "Other modification" 2010-11-17 RCSB 0ZT "Modify aromatic_flag" 2011-06-04 RCSB 0ZT "Modify descriptor" 2011-06-04 RCSB #