data_I0Y # _chem_comp.id I0Y _chem_comp.name "Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H36 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Z-Phe-Tyr(OBut)-COCHO" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 532.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I0Y _chem_comp.pdbx_model_coordinates_details ? _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 3OF8 _chem_comp.pdbx_subcomponent_list "PHQ PHE TY0" _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 I0Y C1 C1 C 0 1 N N N 29.744 7.264 2.792 -2.781 0.247 0.095 C1 PHQ 1 I0Y O1 O1 O 0 1 N N N 29.032 6.323 3.230 -2.639 0.630 1.240 O1 PHQ 2 I0Y O2 O2 O 0 1 N N N 31.011 7.262 2.915 -3.833 0.668 -0.630 O2 PHQ 3 I0Y C2 C2 C 0 1 N N N 31.770 6.104 2.992 -4.759 1.579 0.019 C2 PHQ 4 I0Y C3 C3 C 0 1 Y N N 32.745 5.977 1.851 -5.865 1.939 -0.939 C3 PHQ 5 I0Y C8 C8 C 0 1 Y N N 34.091 6.275 2.040 -7.014 1.173 -0.988 C4 PHQ 6 I0Y C7 C7 C 0 1 Y N N 34.967 6.174 0.956 -8.031 1.507 -1.864 C5 PHQ 7 I0Y C6 C6 C 0 1 Y N N 34.485 5.799 -0.305 -7.893 2.601 -2.698 C6 PHQ 8 I0Y C5 C5 C 0 1 Y N N 33.128 5.522 -0.490 -6.741 3.364 -2.653 C7 PHQ 9 I0Y C4 C4 C 0 1 Y N N 32.255 5.613 0.594 -5.727 3.033 -1.774 C8 PHQ 10 I0Y N1 N1 N 0 1 N N N 29.106 8.502 2.473 -1.880 -0.595 -0.449 N PHE 11 I0Y C9 C9 C 0 1 N N S 27.804 8.490 3.275 -0.735 -1.054 0.340 CA PHE 12 I0Y C10 C10 C 0 1 N N N 26.616 7.817 2.450 0.391 -1.439 -0.585 C PHE 13 I0Y O3 O3 O 0 1 N N N 26.574 7.656 1.241 0.250 -1.340 -1.785 O PHE 14 I0Y C11 C11 C 0 1 N N N 27.353 9.798 4.102 -1.145 -2.268 1.177 CB PHE 15 I0Y C12 C12 C 0 1 Y N N 28.307 10.965 4.113 -2.185 -1.854 2.186 CG PHE 16 I0Y C13 C13 C 0 1 Y N N 28.466 11.627 2.918 -1.796 -1.408 3.435 CD1 PHE 17 I0Y C14 C14 C 0 1 Y N N 29.010 11.351 5.242 -3.527 -1.915 1.860 CD2 PHE 18 I0Y C15 C15 C 0 1 Y N N 29.342 12.694 2.837 -2.750 -1.028 4.361 CE1 PHE 19 I0Y C16 C16 C 0 1 Y N N 29.885 12.431 5.161 -4.481 -1.535 2.786 CE2 PHE 20 I0Y C17 C17 C 0 1 Y N N 30.051 13.096 3.958 -4.092 -1.095 4.038 CZ PHE 21 I0Y N2 N2 N 0 1 N N N 25.516 7.541 3.330 1.554 -1.893 -0.078 N TY0 22 I0Y O4 O4 O 0 1 N N N 22.405 7.611 3.761 1.681 -4.412 -0.857 O TY0 23 I0Y O5 O5 O 0 1 N N N 19.054 3.846 4.043 4.907 3.257 1.070 O2 TY0 24 I0Y O6 O6 O 0 1 N N N 21.457 7.995 1.549 2.887 -5.579 -2.849 O3 TY0 25 I0Y C18 C18 C 0 1 N N N 24.425 5.550 4.136 3.982 -2.143 -0.237 C1 TY0 26 I0Y C19 C19 C 0 1 N N S 24.473 6.598 3.011 2.648 -2.268 -0.977 C2 TY0 27 I0Y C20 C20 C 0 1 N N N 23.217 7.430 2.855 2.459 -3.691 -1.434 C TY0 28 I0Y C21 C21 C 0 1 N N N 22.836 7.957 1.655 3.239 -4.214 -2.613 C4 TY0 29 I0Y C23 C23 C 0 1 Y N N 23.057 5.001 4.312 4.229 -0.699 0.113 C5 TY0 30 I0Y C24 C24 C 0 1 Y N N 20.414 4.232 4.228 4.684 1.954 0.754 C6 TY0 31 I0Y C25 C25 C 0 1 N N N 17.967 5.973 4.112 4.999 4.114 -1.188 C7 TY0 32 I0Y C26 C26 C 0 1 N N N 18.140 4.696 3.332 5.710 4.015 0.163 C8 TY0 33 I0Y C28 C28 C 0 1 Y N N 22.354 4.916 5.522 3.777 -0.193 1.318 C9 TY0 34 I0Y C27 C27 C 0 1 Y N N 22.476 4.737 3.099 4.903 0.120 -0.774 C10 TY0 35 I0Y C30 C30 C 0 1 Y N N 21.005 4.517 5.479 4.003 1.131 1.640 C11 TY0 36 I0Y C29 C29 C 0 1 Y N N 21.151 4.345 3.063 5.131 1.445 -0.456 C12 TY0 37 I0Y C32 C32 C 0 1 N N N 18.610 5.049 1.945 5.929 5.420 0.729 C13 TY0 38 I0Y C33 C33 C 0 1 N N N 16.789 4.016 3.142 7.062 3.323 -0.021 C14 TY0 39 I0Y H2 H2 H 0 1 N N N 32.337 6.121 3.935 -5.184 1.098 0.900 H21 PHQ 40 I0Y H2A H2A H 0 1 N N N 31.090 5.239 2.968 -4.229 2.483 0.319 H22 PHQ 41 I0Y H8 H8 H 0 1 N N N 34.453 6.580 3.011 -7.120 0.316 -0.339 H41 PHQ 42 I0Y H7 H7 H 0 1 N N N 36.018 6.385 1.090 -8.931 0.911 -1.898 H51 PHQ 43 I0Y H6 H6 H 0 1 N N N 35.167 5.724 -1.139 -8.686 2.860 -3.384 H61 PHQ 44 I0Y H5 H5 H 0 1 N N N 32.758 5.240 -1.465 -6.634 4.218 -3.304 H71 PHQ 45 I0Y H4 H4 H 0 1 N N N 31.204 5.403 0.462 -4.827 3.629 -1.739 H81 PHQ 46 I0Y HN1 HN1 H 0 1 N N N 29.438 9.219 1.860 -1.991 -0.898 -1.364 H PHE 47 I0Y H9 H9 H 0 1 N N N 28.083 7.850 4.126 -0.405 -0.252 1.001 HA PHE 48 I0Y H11 H11 H 0 1 N N N 26.414 10.154 3.654 -1.559 -3.036 0.524 HB2 PHE 49 I0Y H11A H11A H 0 0 N N N 27.214 9.486 5.148 -0.272 -2.663 1.696 HB3 PHE 50 I0Y H13 H13 H 0 1 N N N 27.909 11.315 2.047 -0.748 -1.356 3.688 HD1 PHE 51 I0Y H14 H14 H 0 1 N N N 28.881 10.821 6.174 -3.830 -2.259 0.883 HD2 PHE 52 I0Y H15 H15 H 0 1 N N N 29.474 13.214 1.900 -2.446 -0.680 5.338 HE1 PHE 53 I0Y H16 H16 H 0 1 N N N 30.433 12.750 6.035 -5.529 -1.582 2.532 HE2 PHE 54 I0Y H17 H17 H 0 1 N N N 30.734 13.930 3.893 -4.838 -0.799 4.761 HZ PHE 55 I0Y HN2 HN2 H 0 1 N N N 25.471 8.025 4.204 1.667 -1.973 0.882 H TY0 56 I0Y HO6 HO6 H 0 1 N N N 21.069 7.857 2.405 3.352 -5.982 -3.595 H1 TY0 57 I0Y H18 H18 H 0 1 N N N 24.740 6.026 5.077 3.947 -2.737 0.676 H3 TY0 58 I0Y H18A H18A H 0 0 N N N 25.107 4.726 3.881 4.787 -2.506 -0.876 H4 TY0 59 I0Y H19 H19 H 0 1 N N N 24.623 6.027 2.083 2.650 -1.605 -1.843 H5 TY0 60 I0Y H21 H21 H 0 1 N N N 23.241 7.333 0.845 4.306 -4.146 -2.401 H6 TY0 61 I0Y H21A H21A H 0 0 N N N 23.230 8.981 1.572 3.004 -3.620 -3.496 H7 TY0 62 I0Y H25 H25 H 0 1 N N N 17.269 6.636 3.580 4.202 4.855 -1.126 H8 TY0 63 I0Y H25A H25A H 0 0 N N N 17.565 5.742 5.109 5.715 4.414 -1.954 H9 TY0 64 I0Y H25B H25B H 0 0 N N N 18.941 6.474 4.216 4.575 3.144 -1.447 H10 TY0 65 I0Y H28 H28 H 0 1 N N N 22.834 5.150 6.461 3.247 -0.834 2.007 H11 TY0 66 I0Y H27 H27 H 0 1 N N N 23.044 4.834 2.186 5.252 -0.276 -1.717 H12 TY0 67 I0Y H30 H30 H 0 1 N N N 20.430 4.430 6.389 3.653 1.525 2.583 H13 TY0 68 I0Y H29 H29 H 0 1 N N N 20.686 4.124 2.114 5.661 2.084 -1.148 H14 TY0 69 I0Y H32 H32 H 0 1 N N N 17.867 5.698 1.460 6.435 5.350 1.691 H15 TY0 70 I0Y H32A H32A H 0 0 N N N 19.573 5.577 2.008 6.541 5.998 0.037 H16 TY0 71 I0Y H32B H32B H 0 0 N N N 18.734 4.129 1.355 4.965 5.913 0.860 H17 TY0 72 I0Y H33 H33 H 0 1 N N N 16.112 4.690 2.596 6.904 2.262 -0.211 H18 TY0 73 I0Y H33A H33A H 0 0 N N N 16.924 3.087 2.568 7.587 3.770 -0.865 H19 TY0 74 I0Y H33B H33B H 0 0 N N N 16.356 3.780 4.125 7.659 3.445 0.883 H20 TY0 75 # # 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 I0Y C1 O2 SING N N 1 I0Y C1 O1 DOUB N N 2 I0Y N1 C1 SING N N 3 I0Y N1 C9 SING N N 4 I0Y N1 HN1 SING N N 5 I0Y C2 H2 SING N N 6 I0Y C2 H2A SING N N 7 I0Y N2 HN2 SING N N 8 I0Y O2 C2 SING N N 9 I0Y C3 C2 SING N N 10 I0Y C3 C8 SING Y N 11 I0Y O3 C10 DOUB N N 12 I0Y C4 C3 DOUB Y N 13 I0Y C4 H4 SING N N 14 I0Y C5 C4 SING Y N 15 I0Y C5 C6 DOUB Y N 16 I0Y C5 H5 SING N N 17 I0Y O5 C24 SING N N 18 I0Y C6 C7 SING Y N 19 I0Y C6 H6 SING N N 20 I0Y O6 C21 SING N N 21 I0Y O6 HO6 SING N N 22 I0Y C7 C8 DOUB Y N 23 I0Y C7 H7 SING N N 24 I0Y C8 H8 SING N N 25 I0Y C9 C11 SING N N 26 I0Y C9 H9 SING N N 27 I0Y C10 N2 SING N N 28 I0Y C10 C9 SING N N 29 I0Y C11 C12 SING N N 30 I0Y C11 H11 SING N N 31 I0Y C11 H11A SING N N 32 I0Y C12 C14 SING Y N 33 I0Y C13 C12 DOUB Y N 34 I0Y C13 H13 SING N N 35 I0Y C14 H14 SING N N 36 I0Y C15 C13 SING Y N 37 I0Y C15 C17 DOUB Y N 38 I0Y C15 H15 SING N N 39 I0Y C16 C14 DOUB Y N 40 I0Y C16 H16 SING N N 41 I0Y C17 C16 SING Y N 42 I0Y C17 H17 SING N N 43 I0Y C18 C23 SING N N 44 I0Y C18 H18 SING N N 45 I0Y C18 H18A SING N N 46 I0Y C19 N2 SING N N 47 I0Y C19 C18 SING N N 48 I0Y C19 H19 SING N N 49 I0Y C20 O4 DOUB N N 50 I0Y C20 C19 SING N N 51 I0Y C21 C20 SING N N 52 I0Y C21 H21 SING N N 53 I0Y C21 H21A SING N N 54 I0Y C23 C28 SING Y N 55 I0Y C24 C30 SING Y N 56 I0Y C25 H25 SING N N 57 I0Y C25 H25A SING N N 58 I0Y C25 H25B SING N N 59 I0Y C26 O5 SING N N 60 I0Y C26 C25 SING N N 61 I0Y C27 C23 DOUB Y N 62 I0Y C27 H27 SING N N 63 I0Y C28 H28 SING N N 64 I0Y C29 C24 DOUB Y N 65 I0Y C29 C27 SING Y N 66 I0Y C29 H29 SING N N 67 I0Y C30 C28 DOUB Y N 68 I0Y C30 H30 SING N N 69 I0Y C32 C26 SING N N 70 I0Y C32 H32 SING N N 71 I0Y C32 H32A SING N N 72 I0Y C32 H32B SING N N 73 I0Y C33 C26 SING N N 74 I0Y C33 H33 SING N N 75 I0Y C33 H33A SING N N 76 I0Y C33 H33B SING N N 77 # # 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 I0Y SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CO)Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3" I0Y SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1" I0Y SMILES CACTVS 3.370 "CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1" I0Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3" I0Y SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)Oc1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3" I0Y InChI InChI 1.03 "InChI=1S/C31H36N2O6/c1-31(2,3)39-25-16-14-23(15-17-25)18-26(28(35)20-34)32-29(36)27(19-22-10-6-4-7-11-22)33-30(37)38-21-24-12-8-5-9-13-24/h4-17,26-27,34H,18-21H2,1-3H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1" I0Y InChIKey InChI 1.03 DKORZCNOWZIKDV-SVBPBHIXSA-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 I0Y "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide" I0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-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 I0Y "Create component" 2010-11-01 RCSB I0Y "Modify descriptor" 2011-06-04 RCSB I0Y "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id I0Y _pdbx_chem_comp_synonyms.name "Z-Phe-Tyr(OBut)-COCHO" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##