data_0ED # _chem_comp.id 0ED _chem_comp.name "N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H47 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _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 625.756 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ED _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 1cgl _chem_comp.pdbx_subcomponent_list "PHQ ABU LEU PHE EMR" _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 0ED C1 C1 C 0 1 N N N 29.683 45.388 1.204 6.135 -1.032 -0.213 C1 PHQ 1 0ED O1 O1 O 0 1 N N N 29.644 45.464 2.445 5.550 -2.022 -0.606 O1 PHQ 2 0ED O2 O2 O 0 1 N N N 30.078 46.394 0.316 7.389 -1.135 0.265 O2 PHQ 3 0ED C2 C2 C 0 1 N N N 30.603 47.653 0.746 7.981 -2.461 0.281 C2 PHQ 4 0ED C3 C3 C 0 1 Y N N 31.918 47.429 1.450 9.377 -2.381 0.844 C3 PHQ 5 0ED C4 C4 C 0 1 Y N N 32.989 46.863 0.766 9.583 -2.525 2.204 C4 PHQ 6 0ED C5 C5 C 0 1 Y N N 34.163 46.585 1.434 10.863 -2.452 2.720 C5 PHQ 7 0ED C6 C6 C 0 1 Y N N 34.228 46.903 2.790 11.937 -2.235 1.878 C6 PHQ 8 0ED C7 C7 C 0 1 Y N N 33.178 47.515 3.467 11.731 -2.092 0.518 C7 PHQ 9 0ED C8 C8 C 0 1 Y N N 32.033 47.753 2.793 10.451 -2.170 0.001 C8 PHQ 10 0ED N N1 N 0 1 N N N 29.337 44.271 0.650 5.529 0.171 -0.261 N ABU 11 0ED CA C9 C 0 1 N N N 29.374 44.154 -0.801 4.166 0.285 -0.786 CA ABU 12 0ED CB C10 C 0 1 N N N 29.245 42.718 -1.140 3.717 1.746 -0.729 CB ABU 13 0ED CG C11 C 0 1 N N S 30.577 41.977 -1.007 2.294 1.865 -1.278 CG ABU 14 0ED CD C12 C 0 1 N N N 31.520 42.033 -2.249 1.898 3.318 -1.337 CD ABU 15 0ED OE1 O3 O 0 1 N N N 31.815 43.002 -2.932 0.942 3.709 -0.709 OE1 ABU 16 0ED OE2 O4 O 0 1 N N N 31.989 40.817 -2.659 2.606 4.177 -2.085 OE2 ABU 17 0ED N1 N2 N 0 1 N N N 30.142 40.596 -0.730 1.368 1.140 -0.398 N LEU 18 0ED CA1 C13 C 0 1 N N S 29.457 39.743 -1.796 0.114 0.826 -1.096 CA LEU 19 0ED C C14 C 0 1 N N N 28.009 39.685 -1.335 -1.021 0.804 -0.105 C LEU 20 0ED O O5 O 0 1 N N N 27.741 39.736 -0.116 -0.807 1.027 1.067 O LEU 21 0ED CB1 C15 C 0 1 N N N 30.181 38.364 -1.829 0.233 -0.544 -1.767 CB LEU 22 0ED CG1 C16 C 0 1 N N N 29.767 37.280 -2.815 1.287 -0.480 -2.875 CG LEU 23 0ED CD1 C17 C 0 1 N N N 30.032 37.693 -4.271 1.482 -1.874 -3.474 CD1 LEU 24 0ED CD2 C18 C 0 1 N N N 30.372 35.900 -2.485 0.820 0.484 -3.967 CD2 LEU 25 0ED N2 N3 N 0 1 N N N 27.085 39.591 -2.323 -2.274 0.536 -0.522 N PHE 26 0ED CA2 C19 C 0 1 N N S 25.638 39.385 -2.058 -3.378 0.514 0.441 CA PHE 27 0ED C9 C20 C 0 1 N N N 25.262 37.934 -2.432 -4.485 -0.364 -0.083 C PHE 28 0ED O3 O7 O 0 1 N N N 25.744 37.374 -3.377 -4.364 -0.917 -1.156 O PHE 29 0ED CB2 C21 C 0 1 N N N 24.771 40.387 -2.884 -3.906 1.935 0.643 CB PHE 30 0ED CG2 C22 C 0 1 Y N N 24.866 41.860 -2.463 -2.836 2.783 1.282 CG PHE 31 0ED CD11 C23 C 0 0 Y N N 24.199 42.297 -1.343 -1.940 3.477 0.491 CD1 PHE 32 0ED CD21 C24 C 0 0 Y N N 25.815 42.685 -3.075 -2.754 2.871 2.659 CD2 PHE 33 0ED CE1 C25 C 0 1 Y N N 24.558 43.497 -0.769 -0.959 4.254 1.077 CE1 PHE 34 0ED CE2 C26 C 0 1 Y N N 26.176 43.873 -2.476 -1.773 3.648 3.245 CE2 PHE 35 0ED CZ C27 C 0 1 Y N N 25.569 44.273 -1.315 -0.874 4.338 2.454 CZ PHE 36 0ED O11 O9 O 0 1 N N N 21.032 39.180 -5.553 -11.565 -2.879 -0.084 O1 EMR 37 0ED C21 C28 C 0 1 N N N 20.368 39.349 -4.307 -11.007 -3.446 1.105 C2 EMR 38 0ED C31 C29 C 0 1 N N N 21.124 38.769 -3.068 -9.935 -2.504 1.659 C3 EMR 39 0ED N4 N4 N 0 1 N N N 21.651 37.442 -3.385 -8.917 -2.266 0.625 N4 EMR 40 0ED C51 C30 C 0 1 N N N 22.289 37.351 -4.721 -9.525 -1.684 -0.580 C5 EMR 41 0ED C61 C31 C 0 1 N N N 21.252 37.831 -5.795 -10.601 -2.634 -1.112 C6 EMR 42 0ED "C1'" C32 C 0 1 N N N 22.113 36.557 -2.281 -7.838 -1.411 1.136 "C1'" EMR 43 0ED "C2'" C33 C 0 1 N N N 23.606 36.188 -2.184 -6.686 -1.388 0.130 "C2'" EMR 44 0ED "N2'" N5 N 0 1 N N N 24.344 37.362 -1.746 -5.609 -0.535 0.640 "N2'" EMR 45 0ED H21 H2 H 0 1 N N N 30.759 48.304 -0.127 7.376 -3.122 0.902 H21 PHQ 46 0ED H22 H3 H 0 1 N N N 29.893 48.133 1.435 8.021 -2.853 -0.735 H22 PHQ 47 0ED H41 H4 H 0 1 N N N 32.901 46.641 -0.287 8.743 -2.694 2.862 H41 PHQ 48 0ED H51 H5 H 0 1 N N N 35.003 46.136 0.924 11.023 -2.563 3.782 H51 PHQ 49 0ED H61 H6 H 0 1 N N N 35.129 46.665 3.336 12.937 -2.177 2.281 H61 PHQ 50 0ED H71 H7 H 0 1 N N N 33.277 47.793 4.506 12.570 -1.922 -0.140 H71 PHQ 51 0ED H81 H8 H 0 1 N N N 31.196 48.202 3.307 10.291 -2.062 -1.062 H81 PHQ 52 0ED H H9 H 0 1 N N N 29.047 43.496 1.212 5.995 0.962 0.053 H ABU 53 0ED HA1 H11 H 0 1 N N N 28.545 44.723 -1.247 4.145 -0.062 -1.819 HA1 ABU 54 0ED HA2 H12 H 0 1 N N N 30.318 44.559 -1.196 3.492 -0.326 -0.184 HA2 ABU 55 0ED HB1 H13 H 0 1 N N N 28.517 42.259 -0.455 3.739 2.093 0.304 HB1 ABU 56 0ED HB2 H14 H 0 1 N N N 28.915 42.642 -2.187 4.391 2.357 -1.331 HB2 ABU 57 0ED HG1 H15 H 0 1 N N N 31.203 42.442 -0.231 2.254 1.436 -2.279 HG1 ABU 58 0ED HE2 H17 H 0 1 N N N 32.498 40.925 -3.454 2.314 5.099 -2.092 HE2 ABU 59 0ED H1 H18 H 0 1 N N N 29.486 40.666 0.021 1.190 1.661 0.448 H LEU 60 0ED HA H20 H 0 1 N N N 29.498 40.127 -2.826 -0.079 1.586 -1.853 HA LEU 61 0ED HB21 H21 H 0 0 N N N 31.235 38.585 -2.054 0.529 -1.286 -1.026 HB2 LEU 62 0ED HB3 H22 H 0 1 N N N 29.921 37.925 -0.855 -0.729 -0.823 -2.196 HB3 LEU 63 0ED HG H23 H 0 1 N N N 28.678 37.168 -2.703 2.230 -0.127 -2.458 HG LEU 64 0ED HD11 H24 H 0 0 N N N 30.095 38.789 -4.336 0.538 -2.226 -3.890 HD11 LEU 65 0ED HD12 H25 H 0 0 N N N 30.980 37.250 -4.611 2.233 -1.828 -4.263 HD12 LEU 66 0ED HD13 H26 H 0 0 N N N 29.210 37.335 -4.909 1.815 -2.560 -2.695 HD13 LEU 67 0ED HD21 H27 H 0 0 N N N 30.516 35.330 -3.415 0.680 1.477 -3.541 HD21 LEU 68 0ED HD22 H28 H 0 0 N N N 31.342 36.035 -1.984 1.570 0.530 -4.756 HD22 LEU 69 0ED HD23 H29 H 0 0 N N N 29.689 35.350 -1.820 -0.124 0.132 -4.384 HD23 LEU 70 0ED H2 H31 H 0 1 N N N 27.391 39.664 -3.272 -2.445 0.357 -1.460 H PHE 71 0ED HA3 H33 H 0 1 N N N 25.441 39.564 -0.991 -3.021 0.120 1.393 HA PHE 72 0ED HB22 H34 H 0 0 N N N 25.102 40.322 -3.931 -4.180 2.362 -0.321 HB2 PHE 73 0ED HB31 H35 H 0 0 N N N 23.725 40.092 -2.715 -4.783 1.908 1.291 HB3 PHE 74 0ED HD1 H36 H 0 1 N N N 23.402 41.706 -0.917 -2.007 3.411 -0.585 HD1 PHE 75 0ED HD2 H37 H 0 1 N N N 26.263 42.393 -4.013 -3.458 2.333 3.277 HD2 PHE 76 0ED HE1 H38 H 0 1 N N N 24.045 43.838 0.118 -0.258 4.796 0.458 HE1 PHE 77 0ED HE21 H39 H 0 0 N N N 26.940 44.491 -2.924 -1.709 3.717 4.321 HE2 PHE 78 0ED HZ H40 H 0 1 N N N 25.876 45.187 -0.828 -0.106 4.945 2.911 HZ PHE 79 0ED H211 H42 H 0 0 N N N 20.238 40.429 -4.143 -11.793 -3.580 1.847 H21 EMR 80 0ED H221 H43 H 0 0 N N N 19.423 38.791 -4.382 -10.558 -4.411 0.871 H22 EMR 81 0ED H31 H44 H 0 1 N N N 21.956 39.438 -2.803 -10.394 -1.558 1.943 H31 EMR 82 0ED H32 H45 H 0 1 N N N 20.426 38.690 -2.221 -9.467 -2.959 2.532 H32 EMR 83 0ED H511 H46 H 0 0 N N N 23.183 37.991 -4.753 -9.978 -0.724 -0.332 H51 EMR 84 0ED H52 H47 H 0 1 N N N 22.593 36.314 -4.925 -8.759 -1.540 -1.341 H52 EMR 85 0ED H611 H48 H 0 0 N N N 20.313 37.265 -5.704 -10.141 -3.576 -1.410 H61 EMR 86 0ED H62 H49 H 0 1 N N N 21.632 37.667 -6.814 -11.094 -2.181 -1.972 H62 EMR 87 0ED "H1'1" H50 H 0 0 N N N 21.861 37.075 -1.344 -8.215 -0.398 1.281 "H1'1" EMR 88 0ED "H1'2" H51 H 0 0 N N N 21.614 35.598 -2.482 -7.482 -1.805 2.088 "H1'2" EMR 89 0ED "H2'1" H52 H 0 0 N N N 23.742 35.371 -1.460 -6.309 -2.400 -0.014 "H2'1" EMR 90 0ED "H2'2" H53 H 0 0 N N N 23.976 35.855 -3.165 -7.042 -0.994 -0.822 "H2'2" EMR 91 0ED HN21 H54 H 0 0 N N N 24.120 37.748 -0.851 -5.706 -0.092 1.498 HN21 EMR 92 # 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 0ED C1 O1 DOUB N N 1 0ED C1 O2 SING N N 2 0ED O2 C2 SING N N 3 0ED C2 C3 SING N N 4 0ED C2 H21 SING N N 5 0ED C2 H22 SING N N 6 0ED C3 C4 DOUB Y N 7 0ED C3 C8 SING Y N 8 0ED C4 C5 SING Y N 9 0ED C4 H41 SING N N 10 0ED C5 C6 DOUB Y N 11 0ED C5 H51 SING N N 12 0ED C6 C7 SING Y N 13 0ED C6 H61 SING N N 14 0ED C7 C8 DOUB Y N 15 0ED C7 H71 SING N N 16 0ED C8 H81 SING N N 17 0ED N CA SING N N 18 0ED N H SING N N 19 0ED CA CB SING N N 20 0ED CA HA1 SING N N 21 0ED CA HA2 SING N N 22 0ED CB CG SING N N 23 0ED CB HB1 SING N N 24 0ED CB HB2 SING N N 25 0ED CG CD SING N N 26 0ED CG HG1 SING N N 27 0ED CD OE1 DOUB N N 28 0ED CD OE2 SING N N 29 0ED OE2 HE2 SING N N 30 0ED N1 CA1 SING N N 31 0ED N1 H1 SING N N 32 0ED CA1 C SING N N 33 0ED CA1 CB1 SING N N 34 0ED CA1 HA SING N N 35 0ED C O DOUB N N 36 0ED CB1 CG1 SING N N 37 0ED CB1 HB21 SING N N 38 0ED CB1 HB3 SING N N 39 0ED CG1 CD1 SING N N 40 0ED CG1 CD2 SING N N 41 0ED CG1 HG SING N N 42 0ED CD1 HD11 SING N N 43 0ED CD1 HD12 SING N N 44 0ED CD1 HD13 SING N N 45 0ED CD2 HD21 SING N N 46 0ED CD2 HD22 SING N N 47 0ED CD2 HD23 SING N N 48 0ED N2 CA2 SING N N 49 0ED N2 H2 SING N N 50 0ED CA2 C9 SING N N 51 0ED CA2 CB2 SING N N 52 0ED CA2 HA3 SING N N 53 0ED C9 O3 DOUB N N 54 0ED CB2 CG2 SING N N 55 0ED CB2 HB22 SING N N 56 0ED CB2 HB31 SING N N 57 0ED CG2 CD11 DOUB Y N 58 0ED CG2 CD21 SING Y N 59 0ED CD11 CE1 SING Y N 60 0ED CD11 HD1 SING N N 61 0ED CD21 CE2 DOUB Y N 62 0ED CD21 HD2 SING N N 63 0ED CE1 CZ DOUB Y N 64 0ED CE1 HE1 SING N N 65 0ED CE2 CZ SING Y N 66 0ED CE2 HE21 SING N N 67 0ED CZ HZ SING N N 68 0ED O11 C21 SING N N 69 0ED O11 C61 SING N N 70 0ED C21 C31 SING N N 71 0ED C21 H211 SING N N 72 0ED C21 H221 SING N N 73 0ED C31 N4 SING N N 74 0ED C31 H31 SING N N 75 0ED C31 H32 SING N N 76 0ED N4 C51 SING N N 77 0ED N4 "C1'" SING N N 78 0ED C51 C61 SING N N 79 0ED C51 H511 SING N N 80 0ED C51 H52 SING N N 81 0ED C61 H611 SING N N 82 0ED C61 H62 SING N N 83 0ED "C1'" "C2'" SING N N 84 0ED "C1'" "H1'1" SING N N 85 0ED "C1'" "H1'2" SING N N 86 0ED "C2'" "N2'" SING N N 87 0ED "C2'" "H2'1" SING N N 88 0ED "C2'" "H2'2" SING N N 89 0ED "N2'" HN21 SING N N 90 0ED C1 N SING N N 91 0ED CG N1 SING N N 92 0ED C N2 SING N N 93 0ED C9 "N2'" SING N N 94 # 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 0ED SMILES ACDLabs 10.04 "O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3" 0ED SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3" 0ED SMILES CACTVS 3.341 "CC(C)C[CH](N[CH](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccccc2)C(=O)NCCN3CCOCC3" 0ED InChI InChI 1.03 "InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1" 0ED InChIKey InChI 1.03 XQSMAYNMHYYWCR-ULNSLHSMSA-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 0ED "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide" 0ED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenyl-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-phenylmethoxycarbonylamino-butanoic 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 0ED "Create component" 2008-11-12 RCSB 0ED "Modify aromatic_flag" 2011-06-04 RCSB 0ED "Modify descriptor" 2011-06-04 RCSB #