data_0PP # _chem_comp.id 0PP _chem_comp.name "(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H51 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-07 _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 661.831 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PP _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 1JLD _chem_comp.pdbx_subcomponent_list "QNC THR PKC R35 D0M" _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 0PP C C1 C 0 1 N N N 50.559 24.713 8.900 6.012 1.265 1.106 C QNC 1 0PP O O1 O 0 1 N N N 51.470 25.435 9.367 5.950 1.867 2.160 O QNC 2 0PP N1 N1 N 0 1 Y N N 48.171 24.252 8.624 7.372 0.142 -0.548 N1 QNC 3 0PP C2 C2 C 0 1 Y N N 49.178 25.063 9.014 7.322 0.794 0.597 C2 QNC 4 0PP C3 C3 C 0 1 Y N N 48.795 26.264 9.601 8.481 1.053 1.345 C3 QNC 5 0PP C4 C4 C 0 1 Y N N 47.471 26.591 9.786 9.694 0.626 0.887 C4 QNC 6 0PP C5 C6 C 0 1 Y N N 45.134 25.966 9.605 10.949 -0.539 -0.866 C5 QNC 7 0PP C6 C7 C 0 1 Y N N 44.178 25.033 9.207 10.952 -1.208 -2.052 C6 QNC 8 0PP C7 C8 C 0 1 Y N N 44.567 23.859 8.583 9.767 -1.435 -2.749 C7 QNC 9 0PP C8 C9 C 0 1 Y N N 45.912 23.579 8.423 8.573 -0.996 -2.266 C8 QNC 10 0PP C4A C5 C 0 1 Y N N 46.493 25.679 9.401 9.737 -0.070 -0.336 C4A QNC 11 0PP C8A C10 C 0 1 Y N N 46.865 24.498 8.828 8.528 -0.299 -1.044 C8A QNC 12 0PP N N2 N 0 1 N N N 50.813 23.556 8.244 4.888 1.020 0.403 N THR 13 0PP CA C11 C 0 1 N N S 52.003 22.800 7.857 3.592 1.479 0.909 CA THR 14 0PP C1 C12 C 0 1 N N N 51.901 22.586 6.382 2.497 0.613 0.343 C THR 15 0PP O1 O2 O 0 1 N N N 51.566 21.523 5.878 2.736 -0.147 -0.571 O THR 16 0PP CB C13 C 0 1 N N R 52.294 21.503 8.699 3.366 2.932 0.486 CB THR 17 0PP OG1 O3 O 0 1 N N N 52.263 21.783 10.083 3.418 3.026 -0.939 OG1 THR 18 0PP CG2 C14 C 0 1 N N N 53.666 20.932 8.420 4.454 3.817 1.096 CG2 THR 19 0PP N2 N3 N 0 1 N N N 52.126 23.690 5.680 1.251 0.685 0.852 N1 PKC 20 0PP CA1 C15 C 0 1 N N S 51.953 23.736 4.249 0.214 -0.239 0.384 C1 PKC 21 0PP C9 C16 C 0 1 N N R 53.178 23.242 3.481 -1.164 0.391 0.596 C2 PKC 22 0PP OXT O5 O 0 1 N N N 54.282 24.070 3.758 -1.404 0.552 1.995 O1 PKC 23 0PP CB1 C17 C 0 1 N N N 51.480 25.147 3.909 0.303 -1.547 1.173 C3 PKC 24 0PP CG C18 C 0 1 Y N N 50.200 25.494 4.609 1.612 -2.229 0.868 C4 PKC 25 0PP CD1 C19 C 0 1 Y N N 49.014 24.824 4.306 2.728 -1.959 1.638 C5 PKC 26 0PP CD2 C20 C 0 1 Y N N 50.155 26.484 5.593 1.695 -3.129 -0.178 C6 PKC 27 0PP CE1 C21 C 0 1 Y N N 47.818 25.167 4.952 3.929 -2.584 1.358 C7 PKC 28 0PP CE2 C22 C 0 1 Y N N 48.975 26.802 6.271 2.896 -3.755 -0.457 C8 PKC 29 0PP CZ C23 C 0 1 Y N N 47.790 26.153 5.940 4.013 -3.480 0.309 C9 PKC 30 0PP CM C24 C 0 1 N N N 53.002 23.240 1.974 -2.238 -0.517 -0.005 C10 PKC 31 0PP "N'" N4 N 0 1 N N N 53.816 22.194 1.372 -3.544 0.140 0.091 N2 PKC 32 0PP "C'" C25 C 0 1 N N N 53.331 21.016 1.039 -4.646 -0.478 -0.379 C1 R35 33 0PP "O'" O6 O 0 1 N N N 52.173 20.678 1.217 -4.572 -1.613 -0.798 O1 R35 34 0PP "C2'" C26 C 0 1 N N R 54.353 20.075 0.412 -5.970 0.242 -0.382 C2 R35 35 0PP CT1 C27 C 0 1 N N N 55.015 19.014 1.374 -6.035 1.184 -1.585 C3 R35 36 0PP CT2 C28 C 0 1 N N N 54.118 17.819 1.687 -5.730 0.400 -2.864 C4 R35 37 0PP CT3 C29 C 0 1 N N N 56.229 18.480 0.627 -7.436 1.791 -1.681 C5 R35 38 0PP CT4 C30 C 0 1 N N N 55.395 19.696 2.677 -5.005 2.302 -1.415 C6 R35 39 0PP "C1'" C31 C 0 1 N N N 53.768 19.530 -0.907 -7.105 -0.780 -0.471 C7 R35 40 0PP CC C32 C 0 1 N N N 53.507 20.610 -1.939 -8.384 -0.154 0.024 C8 R35 41 0PP O2 O7 O 0 1 N N N 54.462 21.352 -2.557 -8.360 0.939 0.549 O2 R35 42 0PP N3 N5 N 0 1 N N N 52.254 20.878 -2.326 -9.553 -0.809 -0.117 N1 D0M 43 0PP C31 C33 C 0 1 N N N 51.915 21.864 -3.312 -10.776 -0.259 0.472 C1 D0M 44 0PP C41 C34 C 0 1 N N N 51.343 21.173 -4.540 -11.643 0.352 -0.631 C2 D0M 45 0PP C51 C35 C 0 1 N N N 52.092 19.880 -4.972 -10.952 1.596 -1.192 C3 D0M 46 0PP C21 C36 C 0 1 N N N 50.820 22.768 -2.780 -11.553 -1.377 1.171 C4 D0M 47 0PP C11 C37 C 0 1 N N N 51.174 23.617 -1.527 -10.737 -1.904 2.352 C5 D0M 48 0PP H3 H2 H 0 1 N N N 49.557 26.959 9.920 8.413 1.590 2.280 H3 QNC 49 0PP H4 H3 H 0 1 N N N 47.196 27.540 10.223 10.597 0.816 1.449 H4 QNC 50 0PP H5 H4 H 0 1 N N N 44.834 26.896 10.064 11.875 -0.369 -0.336 H5 QNC 51 0PP H6 H5 H 0 1 N N N 43.131 25.226 9.386 11.886 -1.567 -2.458 H6 QNC 52 0PP H7 H6 H 0 1 N N N 43.822 23.165 8.223 9.797 -1.968 -3.688 H7 QNC 53 0PP H8 H7 H 0 1 N N N 46.219 22.642 7.982 7.664 -1.180 -2.820 H8 QNC 54 0PP H H8 H 0 1 N N N 49.972 23.103 7.949 4.938 0.539 -0.438 H THR 55 0PP HA H10 H 0 1 N N N 52.904 23.382 8.099 3.583 1.412 1.997 HA THR 56 0PP HB H11 H 0 1 N N N 51.513 20.784 8.409 2.388 3.264 0.836 HB THR 57 0PP HG1 H12 H 0 1 N N N 52.441 20.988 10.571 2.754 2.489 -1.394 HG1 THR 58 0PP HG21 H13 H 0 0 N N N 53.820 20.030 9.031 5.430 3.493 0.735 HG21 THR 59 0PP HG22 H14 H 0 0 N N N 53.744 20.671 7.354 4.285 4.853 0.804 HG22 THR 60 0PP HG23 H15 H 0 0 N N N 54.432 21.680 8.672 4.422 3.735 2.182 HG23 THR 61 0PP H1 H17 H 0 1 N N N 52.425 24.516 6.158 1.040 1.348 1.528 H1 PKC 62 0PP HA1 H19 H 0 1 N N N 51.186 23.022 3.914 0.361 -0.443 -0.676 H2 PKC 63 0PP HC H20 H 0 1 N N N 53.330 22.205 3.816 -1.197 1.365 0.107 H3 PKC 64 0PP HOR H21 H 0 1 N N N 55.040 23.758 3.278 -1.390 -0.276 2.494 H4 PKC 65 0PP HB2 H22 H 0 1 N N N 52.256 25.862 4.220 0.245 -1.333 2.240 H5 PKC 66 0PP HB3 H23 H 0 1 N N N 51.315 25.211 2.823 -0.522 -2.200 0.887 H6 PKC 67 0PP HD1 H24 H 0 1 N N N 49.017 24.035 3.568 2.662 -1.258 2.457 H7 PKC 68 0PP HD2 H25 H 0 1 N N N 51.060 27.020 5.838 0.822 -3.344 -0.776 H8 PKC 69 0PP HE1 H26 H 0 1 N N N 46.904 24.660 4.681 4.801 -2.372 1.959 H9 PKC 70 0PP HE2 H27 H 0 1 N N N 48.983 27.550 7.050 2.961 -4.458 -1.274 H10 PKC 71 0PP HZ H28 H 0 1 N N N 46.866 26.407 6.438 4.951 -3.969 0.091 H11 PKC 72 0PP HM2 H30 H 0 1 N N N 51.944 23.058 1.734 -2.005 -0.712 -1.052 H12 PKC 73 0PP HM3 H31 H 0 1 N N N 53.312 24.216 1.572 -2.265 -1.460 0.542 H13 PKC 74 0PP "HN'2" H33 H 0 0 N N N 54.785 22.378 1.204 -3.615 1.020 0.492 H14 PKC 75 0PP "H2'" H34 H 0 1 N N N 55.254 20.659 0.175 -6.071 0.819 0.538 H1 R35 76 0PP HT21 H35 H 0 0 N N N 54.648 17.128 2.360 -6.464 -0.396 -2.985 H2 R35 77 0PP HT22 H36 H 0 0 N N N 53.196 18.170 2.174 -5.777 1.071 -3.721 H3 R35 78 0PP HT23 H37 H 0 0 N N N 53.863 17.297 0.753 -4.732 -0.033 -2.795 H4 R35 79 0PP HT31 H38 H 0 0 N N N 56.741 17.729 1.247 -7.676 2.301 -0.748 H5 R35 80 0PP HT32 H39 H 0 0 N N N 55.904 18.017 -0.316 -7.467 2.506 -2.504 H6 R35 81 0PP HT33 H40 H 0 0 N N N 56.919 19.308 0.410 -8.164 1.000 -1.860 H7 R35 82 0PP HT41 H41 H 0 0 N N N 55.858 18.963 3.354 -4.001 1.886 -1.495 H8 R35 83 0PP HT42 H42 H 0 0 N N N 56.109 20.507 2.472 -5.151 3.052 -2.192 H9 R35 84 0PP HT43 H43 H 0 0 N N N 54.493 20.113 3.149 -5.130 2.765 -0.436 H10 R35 85 0PP "H1'1" H44 H 0 0 N N N 54.487 18.815 -1.332 -7.231 -1.093 -1.507 H11 R35 86 0PP "H1'2" H45 H 0 0 N N N 52.813 19.033 -0.680 -6.863 -1.647 0.144 H12 R35 87 0PP HN H46 H 0 1 N N N 51.510 20.361 -1.903 -9.585 -1.645 -0.609 H1 D0M 88 0PP H31 H47 H 0 1 N N N 52.822 22.438 -3.554 -10.516 0.511 1.198 H2 D0M 89 0PP H41 H48 H 0 1 N N N 50.302 20.897 -4.314 -11.783 -0.377 -1.429 H3 D0M 90 0PP H42 H49 H 0 1 N N N 51.393 21.884 -5.378 -12.613 0.630 -0.218 H4 D0M 91 0PP H51 H50 H 0 1 N N N 51.607 19.455 -5.863 -11.555 2.015 -1.998 H5 D0M 92 0PP H52 H51 H 0 1 N N N 53.139 20.124 -5.205 -10.839 2.337 -0.400 H6 D0M 93 0PP H53 H52 H 0 1 N N N 52.060 19.147 -4.153 -9.969 1.324 -1.577 H7 D0M 94 0PP H21 H53 H 0 1 N N N 50.557 23.470 -3.585 -12.505 -0.987 1.532 H8 D0M 95 0PP H22 H54 H 0 1 N N N 49.970 22.125 -2.509 -11.737 -2.188 0.465 H9 D0M 96 0PP H11 H55 H 0 1 N N N 50.305 24.227 -1.239 -9.785 -2.294 1.991 H10 D0M 97 0PP H12 H56 H 0 1 N N N 51.444 22.949 -0.696 -10.553 -1.094 3.057 H11 D0M 98 0PP H13 H57 H 0 1 N N N 52.024 24.276 -1.759 -11.290 -2.701 2.850 H12 D0M 99 # 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 0PP O C DOUB N N 1 0PP C C2 SING N N 2 0PP N1 C2 DOUB Y N 3 0PP N1 C8A SING Y N 4 0PP C2 C3 SING Y N 5 0PP C3 C4 DOUB Y N 6 0PP C3 H3 SING N N 7 0PP C4 C4A SING Y N 8 0PP C4 H4 SING N N 9 0PP C4A C5 DOUB Y N 10 0PP C4A C8A SING Y N 11 0PP C5 C6 SING Y N 12 0PP C5 H5 SING N N 13 0PP C6 C7 DOUB Y N 14 0PP C6 H6 SING N N 15 0PP C7 C8 SING Y N 16 0PP C7 H7 SING N N 17 0PP C8 C8A DOUB Y N 18 0PP C8 H8 SING N N 19 0PP N CA SING N N 20 0PP N H SING N N 21 0PP CA C1 SING N N 22 0PP CA CB SING N N 23 0PP CA HA SING N N 24 0PP C1 O1 DOUB N N 25 0PP CB OG1 SING N N 26 0PP CB CG2 SING N N 27 0PP CB HB SING N N 28 0PP OG1 HG1 SING N N 29 0PP CG2 HG21 SING N N 30 0PP CG2 HG22 SING N N 31 0PP CG2 HG23 SING N N 32 0PP N2 CA1 SING N N 33 0PP N2 H1 SING N N 34 0PP CA1 C9 SING N N 35 0PP CA1 CB1 SING N N 36 0PP CA1 HA1 SING N N 37 0PP C9 OXT SING N N 38 0PP C9 CM SING N N 39 0PP C9 HC SING N N 40 0PP OXT HOR SING N N 41 0PP CB1 CG SING N N 42 0PP CB1 HB2 SING N N 43 0PP CB1 HB3 SING N N 44 0PP CG CD1 DOUB Y N 45 0PP CG CD2 SING Y N 46 0PP CD1 CE1 SING Y N 47 0PP CD1 HD1 SING N N 48 0PP CD2 CE2 DOUB Y N 49 0PP CD2 HD2 SING N N 50 0PP CE1 CZ DOUB Y N 51 0PP CE1 HE1 SING N N 52 0PP CE2 CZ SING Y N 53 0PP CE2 HE2 SING N N 54 0PP CZ HZ SING N N 55 0PP CM HM2 SING N N 56 0PP CM HM3 SING N N 57 0PP "N'" "C'" SING N N 58 0PP "N'" "HN'2" SING N N 59 0PP "C'" "O'" DOUB N N 60 0PP "C'" "C2'" SING N N 61 0PP "C2'" CT1 SING N N 62 0PP "C2'" "C1'" SING N N 63 0PP "C2'" "H2'" SING N N 64 0PP CT1 CT2 SING N N 65 0PP CT1 CT3 SING N N 66 0PP CT1 CT4 SING N N 67 0PP CT2 HT21 SING N N 68 0PP CT2 HT22 SING N N 69 0PP CT2 HT23 SING N N 70 0PP CT3 HT31 SING N N 71 0PP CT3 HT32 SING N N 72 0PP CT3 HT33 SING N N 73 0PP CT4 HT41 SING N N 74 0PP CT4 HT42 SING N N 75 0PP CT4 HT43 SING N N 76 0PP "C1'" CC SING N N 77 0PP "C1'" "H1'1" SING N N 78 0PP "C1'" "H1'2" SING N N 79 0PP CC O2 DOUB N N 80 0PP CC N3 SING N N 81 0PP N3 C31 SING N N 82 0PP N3 HN SING N N 83 0PP C31 C41 SING N N 84 0PP C31 C21 SING N N 85 0PP C31 H31 SING N N 86 0PP C41 C51 SING N N 87 0PP C41 H41 SING N N 88 0PP C41 H42 SING N N 89 0PP C51 H51 SING N N 90 0PP C51 H52 SING N N 91 0PP C51 H53 SING N N 92 0PP C21 C11 SING N N 93 0PP C21 H21 SING N N 94 0PP C21 H22 SING N N 95 0PP C11 H11 SING N N 96 0PP C11 H12 SING N N 97 0PP C11 H13 SING N N 98 0PP C N SING N N 99 0PP C1 N2 SING N N 100 0PP CM "N'" 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 0PP SMILES ACDLabs 12.01 "O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C" 0PP SMILES_CANONICAL CACTVS 3.370 "CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C" 0PP SMILES CACTVS 3.370 "CCC(CC)NC(=O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C(C)(C)C" 0PP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C" 0PP SMILES "OpenEye OEToolkits" 1.7.0 "CCC(CC)NC(=O)CC(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C" 0PP InChI InChI 1.03 ;InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1 ; 0PP InChIKey InChI 1.03 LUQGXGNLGWQNMB-BJPNTFJISA-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 0PP "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide" 0PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]-N'-pentan-3-yl-butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0PP "Create component" 2008-11-07 RCSB 0PP "Other modification" 2010-11-03 RCSB 0PP "Modify aromatic_flag" 2011-06-04 RCSB 0PP "Modify descriptor" 2011-06-04 RCSB #