data_0IU # _chem_comp.id 0IU _chem_comp.name ;(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H53 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "P2-P3 butanediamide renin inhibitor (1)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _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 643.880 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0IU _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 1BIL _chem_comp.pdbx_subcomponent_list ? _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 0IU C1 C1 C 0 1 N N N 42.678 61.326 49.540 -3.861 4.728 0.848 C1 0IU 1 0IU C2 C2 C 0 1 N N N 43.800 62.405 47.552 -3.499 3.371 2.961 C2 0IU 2 0IU C C3 C 0 1 N N N 41.635 61.319 47.317 -3.388 2.339 0.757 C 0IU 3 0IU O O1 O 0 1 N N N 41.601 61.628 46.174 -3.452 2.402 -0.453 O 0IU 4 0IU N N1 N 0 1 N N N 42.686 61.660 48.105 -3.577 3.447 1.500 N 0IU 5 0IU N1 N2 N 0 1 N N N 39.596 60.025 46.863 -3.050 -0.040 0.420 N1 0IU 6 0IU C3 C4 C 0 1 N N N 38.802 60.902 46.293 -1.870 -0.413 -0.114 C3 0IU 7 0IU O1 O2 O 0 1 N N N 38.948 62.046 46.614 -1.842 -1.212 -1.025 O1 0IU 8 0IU CA C5 C 0 1 N N N 40.516 60.493 47.905 -3.096 1.022 1.428 CA 0IU 9 0IU CB C6 C 0 1 N N S 39.596 58.635 46.444 -4.287 -0.698 -0.007 CB 0IU 10 0IU CG2 C7 C 0 1 N N N 41.071 58.344 46.007 -3.991 -1.623 -1.190 CG2 0IU 11 0IU CG C8 C 0 1 Y N N 39.275 57.762 47.673 -4.847 -1.506 1.135 CG 0IU 12 0IU CD1 C9 C 0 1 Y N N 40.046 56.735 47.983 -6.215 -1.576 1.327 CD1 0IU 13 0IU CD2 C10 C 0 1 Y N N 38.276 58.074 48.446 -3.994 -2.182 1.987 CD2 0IU 14 0IU CE1 C11 C 0 1 Y N N 39.817 56.027 49.096 -6.728 -2.318 2.374 CE1 0IU 15 0IU CE2 C12 C 0 1 Y N N 38.032 57.356 49.544 -4.508 -2.923 3.034 CE2 0IU 16 0IU CZ C13 C 0 1 Y N N 38.789 56.320 49.862 -5.875 -2.989 3.229 CZ 0IU 17 0IU C4 C14 C 0 1 N N N 36.292 61.031 43.510 1.876 -0.086 0.255 C4 0IU 18 0IU O2 O3 O 0 1 N N N 36.572 60.174 42.658 1.873 0.272 1.413 O2 0IU 19 0IU CA1 C15 C 0 1 N N R 37.422 61.633 44.290 0.575 -0.240 -0.490 CA1 0IU 20 0IU CN C16 C 0 1 N N N 37.798 60.468 45.239 -0.585 0.164 0.422 CN 0IU 21 0IU CB1 C17 C 0 1 N N N 38.611 61.911 43.353 0.587 0.659 -1.728 CB1 0IU 22 0IU CG1 C18 C 0 1 Y N N 38.433 63.288 42.749 -0.614 0.350 -2.584 CG1 0IU 23 0IU CD21 C19 C 0 0 Y N N 37.831 63.424 41.591 -1.558 1.253 -2.853 CD21 0IU 24 0IU SE2 S1 S 0 1 Y N N 37.620 65.132 41.186 -2.770 0.488 -3.878 SE2 0IU 25 0IU CE11 C20 C 0 0 Y N N 38.427 65.448 42.697 -1.890 -0.977 -3.845 CE11 0IU 26 0IU ND1 N3 N 0 1 Y N N 38.764 64.418 43.359 -0.815 -0.835 -3.132 ND1 0IU 27 0IU NZ N4 N 0 1 N N N 38.672 66.681 43.037 -2.266 -2.144 -4.490 NZ 0IU 28 0IU C11 C21 C 0 1 N N R 32.937 61.541 42.501 4.981 1.041 0.183 C11 0IU 29 0IU C21 C22 C 0 1 N N S 33.872 60.595 43.299 4.299 -0.314 0.387 C21 0IU 30 0IU C31 C23 C 0 1 N N N 33.027 59.849 44.392 5.221 -1.429 -0.108 C31 0IU 31 0IU "C1'" C24 C 0 1 N N N 33.877 59.158 45.491 4.564 -2.787 0.149 "C1'" 0IU 32 0IU "C2'" C25 C 0 1 N N N 32.994 58.839 46.746 5.427 -3.895 -0.457 "C2'" 0IU 33 0IU "C3'" C26 C 0 1 N N N 33.807 57.975 47.763 4.770 -5.252 -0.200 "C3'" 0IU 34 0IU "C4'" C27 C 0 1 N N N 34.199 56.628 47.089 4.636 -5.477 1.308 "C4'" 0IU 35 0IU "C5'" C28 C 0 1 N N N 35.168 56.992 45.941 3.772 -4.369 1.914 "C5'" 0IU 36 0IU "C6'" C29 C 0 1 N N N 34.353 57.827 44.914 4.430 -3.011 1.657 "C6'" 0IU 37 0IU N2 N5 N 0 1 N N N 35.008 61.293 43.913 3.043 -0.347 -0.367 N2 0IU 38 0IU O11 O4 O 0 1 N N N 32.798 62.806 43.146 5.254 1.231 -1.207 O11 0IU 39 0IU C12 C30 C 0 1 N N S 33.500 61.780 41.091 4.058 2.156 0.678 C12 0IU 40 0IU C22 C31 C 0 1 N N N 32.546 62.762 40.335 4.740 3.510 0.473 C22 0IU 41 0IU C32 C32 C 0 1 N N N 33.165 63.133 38.964 3.770 4.632 0.851 C32 0IU 42 0IU C41 C33 C 0 1 N N N 32.124 63.660 37.981 4.491 5.979 0.766 C41 0IU 43 0IU C5 C34 C 0 1 N N N 34.266 64.180 39.179 2.583 4.627 -0.113 C5 0IU 44 0IU O12 O5 O 0 1 N N N 33.494 60.519 40.448 3.784 1.966 2.067 O12 0IU 45 0IU H11 H1 H 0 1 N N N 42.676 60.233 49.663 -2.924 5.246 0.643 H11 0IU 46 0IU H12 H2 H 0 1 N N N 43.574 61.747 50.019 -4.390 4.549 -0.088 H12 0IU 47 0IU H13 H3 H 0 1 N N N 41.778 61.749 50.010 -4.479 5.340 1.504 H13 0IU 48 0IU H21 H4 H 0 1 N N N 43.621 62.594 46.483 -4.486 3.151 3.367 H21 0IU 49 0IU H22 H5 H 0 1 N N N 43.899 63.364 48.082 -2.804 2.581 3.247 H22 0IU 50 0IU H23 H6 H 0 1 N N N 44.726 61.823 47.671 -3.148 4.324 3.357 H23 0IU 51 0IU HA2 H10 H 0 1 N N N 39.956 61.111 48.622 -2.135 1.079 1.939 HA2 0IU 52 0IU HA3 H11 H 0 1 N N N 40.955 59.615 48.402 -3.880 0.802 2.153 HA3 0IU 53 0IU HB H12 H 0 1 N N N 38.869 58.432 45.644 -5.014 0.056 -0.309 HB 0IU 54 0IU HG21 H13 H 0 0 N N N 41.122 58.276 44.910 -3.322 -2.420 -0.868 HG21 0IU 55 0IU HG22 H14 H 0 0 N N N 41.724 59.158 46.354 -4.923 -2.056 -1.555 HG22 0IU 56 0IU HG23 H15 H 0 0 N N N 41.403 57.393 46.449 -3.518 -1.051 -1.988 HG23 0IU 57 0IU HD1 H16 H 0 1 N N N 40.866 56.465 47.334 -6.881 -1.052 0.658 HD1 0IU 58 0IU HD2 H17 H 0 1 N N N 37.644 58.914 48.199 -2.926 -2.131 1.834 HD2 0IU 59 0IU HE1 H18 H 0 1 N N N 40.477 55.215 49.365 -7.796 -2.372 2.525 HE1 0IU 60 0IU HE2 H19 H 0 1 N N N 37.204 57.625 50.182 -3.841 -3.452 3.700 HE2 0IU 61 0IU HZ H20 H 0 1 N N N 38.567 55.725 50.735 -6.276 -3.568 4.048 HZ 0IU 62 0IU HA H22 H 0 1 N N N 37.168 62.578 44.792 0.452 -1.279 -0.796 HA 0IU 63 0IU HN2 H24 H 0 1 N N N 36.886 60.116 45.744 -0.660 1.251 0.454 HN2 0IU 64 0IU HN3 H25 H 0 1 N N N 38.255 59.669 44.637 -0.407 -0.217 1.428 HN3 0IU 65 0IU HB1 H26 H 0 1 N N N 39.551 61.872 43.922 0.555 1.703 -1.419 HB1 0IU 66 0IU HB2 H27 H 0 1 N N N 38.649 61.152 42.557 1.497 0.477 -2.300 HB2 0IU 67 0IU HD21 H28 H 0 0 N N N 37.508 62.603 40.969 -1.576 2.275 -2.505 HD21 0IU 68 0IU HNZ1 H29 H 0 0 N N N 38.735 66.746 44.033 -3.045 -2.149 -5.068 HNZ1 0IU 69 0IU HNZ2 H30 H 0 0 N N N 39.537 66.974 42.629 -1.750 -2.956 -4.364 HNZ2 0IU 70 0IU H121 H32 H 0 0 N N N 31.953 61.053 42.446 5.915 1.066 0.744 H121 0IU 71 0IU H2 H33 H 0 1 N N N 34.306 59.874 42.590 4.090 -0.459 1.447 H2 0IU 72 0IU H31 H34 H 0 1 N N N 32.378 60.590 44.882 5.398 -1.307 -1.177 H31 0IU 73 0IU H32 H35 H 0 1 N N N 32.467 59.055 43.876 6.171 -1.379 0.425 H32 0IU 74 0IU "H1'" H36 H 0 1 N N N 34.709 59.814 45.788 3.575 -2.804 -0.310 "H1'" 0IU 75 0IU "H2'1" H37 H 0 0 N N N 32.692 59.781 47.228 5.523 -3.735 -1.531 "H2'1" 0IU 76 0IU "H2'2" H38 H 0 0 N N N 32.101 58.280 46.428 6.416 -3.877 0.002 "H2'2" 0IU 77 0IU "H3'1" H39 H 0 0 N N N 34.717 58.516 48.062 3.781 -5.270 -0.659 "H3'1" 0IU 78 0IU "H3'2" H40 H 0 0 N N N 33.194 57.778 48.655 5.385 -6.041 -0.632 "H3'2" 0IU 79 0IU "H4'1" H41 H 0 0 N N N 34.689 55.960 47.813 4.168 -6.444 1.491 "H4'1" 0IU 80 0IU "H4'2" H42 H 0 0 N N N 33.313 56.095 46.713 5.624 -5.459 1.767 "H4'2" 0IU 81 0IU "H5'1" H43 H 0 0 N N N 36.015 57.579 46.326 2.784 -4.386 1.454 "H5'1" 0IU 82 0IU "H5'2" H44 H 0 0 N N N 35.581 56.087 45.473 3.677 -4.529 2.988 "H5'2" 0IU 83 0IU "H6'1" H45 H 0 0 N N N 33.471 57.243 44.611 5.418 -2.994 2.116 "H6'1" 0IU 84 0IU "H6'2" H46 H 0 0 N N N 35.012 58.047 44.061 3.815 -2.222 2.088 "H6'2" 0IU 85 0IU HN22 H48 H 0 0 N N N 34.844 61.967 44.633 3.052 -0.557 -1.314 HN22 0IU 86 0IU HO1 H49 H 0 1 N N N 32.767 62.680 44.087 4.467 1.220 -1.768 HO1 0IU 87 0IU H122 H51 H 0 0 N N N 34.512 62.212 41.112 3.124 2.131 0.116 H122 0IU 88 0IU H211 H52 H 0 0 N N N 31.571 62.277 40.178 5.627 3.569 1.103 H211 0IU 89 0IU H221 H53 H 0 0 N N N 32.410 63.674 40.934 5.029 3.617 -0.573 H221 0IU 90 0IU H3 H54 H 0 1 N N N 33.588 62.219 38.522 3.413 4.475 1.869 H3 0IU 91 0IU H41 H55 H 0 1 N N N 31.162 63.787 38.498 4.848 6.136 -0.251 H41 0IU 92 0IU H42 H56 H 0 1 N N N 32.456 64.630 37.581 3.800 6.778 1.036 H42 0IU 93 0IU H43 H57 H 0 1 N N N 32.004 62.944 37.155 5.337 5.983 1.453 H43 0IU 94 0IU H51 H58 H 0 1 N N N 34.728 64.431 38.213 1.892 5.426 0.156 H51 0IU 95 0IU H52 H59 H 0 1 N N N 33.828 65.087 39.622 2.941 4.784 -1.131 H52 0IU 96 0IU H53 H60 H 0 1 N N N 35.031 63.773 39.857 2.070 3.667 -0.052 H53 0IU 97 0IU HO11 H61 H 0 0 N N N 33.493 60.643 39.506 4.571 1.977 2.628 HO11 0IU 98 # # 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 0IU C1 N SING N N 1 0IU C1 H11 SING N N 2 0IU C1 H12 SING N N 3 0IU C1 H13 SING N N 4 0IU C2 N SING N N 5 0IU C2 H21 SING N N 6 0IU C2 H22 SING N N 7 0IU C2 H23 SING N N 8 0IU C O DOUB N N 9 0IU C N SING N N 10 0IU N1 C3 SING N N 11 0IU N1 CA SING N N 12 0IU N1 CB SING N N 13 0IU C3 O1 DOUB N N 14 0IU CA HA2 SING N N 15 0IU CA HA3 SING N N 16 0IU CB CG2 SING N N 17 0IU CB CG SING N N 18 0IU CB HB SING N N 19 0IU CG2 HG21 SING N N 20 0IU CG2 HG22 SING N N 21 0IU CG2 HG23 SING N N 22 0IU CG CD1 DOUB Y N 23 0IU CG CD2 SING Y N 24 0IU CD1 CE1 SING Y N 25 0IU CD1 HD1 SING N N 26 0IU CD2 CE2 DOUB Y N 27 0IU CD2 HD2 SING N N 28 0IU CE1 CZ DOUB Y N 29 0IU CE1 HE1 SING N N 30 0IU CE2 CZ SING Y N 31 0IU CE2 HE2 SING N N 32 0IU CZ HZ SING N N 33 0IU C4 O2 DOUB N N 34 0IU C4 CA1 SING N N 35 0IU CA1 CN SING N N 36 0IU CA1 CB1 SING N N 37 0IU CA1 HA SING N N 38 0IU CN HN2 SING N N 39 0IU CN HN3 SING N N 40 0IU CB1 CG1 SING N N 41 0IU CB1 HB1 SING N N 42 0IU CB1 HB2 SING N N 43 0IU CG1 CD21 DOUB Y N 44 0IU CG1 ND1 SING Y N 45 0IU CD21 SE2 SING Y N 46 0IU CD21 HD21 SING N N 47 0IU SE2 CE11 SING Y N 48 0IU CE11 ND1 DOUB Y N 49 0IU CE11 NZ SING N N 50 0IU NZ HNZ1 SING N N 51 0IU NZ HNZ2 SING N N 52 0IU C11 C21 SING N N 53 0IU C11 O11 SING N N 54 0IU C11 H121 SING N N 55 0IU C21 C31 SING N N 56 0IU C21 N2 SING N N 57 0IU C21 H2 SING N N 58 0IU C31 "C1'" SING N N 59 0IU C31 H31 SING N N 60 0IU C31 H32 SING N N 61 0IU "C1'" "C2'" SING N N 62 0IU "C1'" "C6'" SING N N 63 0IU "C1'" "H1'" SING N N 64 0IU "C2'" "C3'" SING N N 65 0IU "C2'" "H2'1" SING N N 66 0IU "C2'" "H2'2" SING N N 67 0IU "C3'" "C4'" SING N N 68 0IU "C3'" "H3'1" SING N N 69 0IU "C3'" "H3'2" SING N N 70 0IU "C4'" "C5'" SING N N 71 0IU "C4'" "H4'1" SING N N 72 0IU "C4'" "H4'2" SING N N 73 0IU "C5'" "C6'" SING N N 74 0IU "C5'" "H5'1" SING N N 75 0IU "C5'" "H5'2" SING N N 76 0IU "C6'" "H6'1" SING N N 77 0IU "C6'" "H6'2" SING N N 78 0IU N2 HN22 SING N N 79 0IU O11 HO1 SING N N 80 0IU C12 C22 SING N N 81 0IU C12 O12 SING N N 82 0IU C12 H122 SING N N 83 0IU C22 C32 SING N N 84 0IU C22 H211 SING N N 85 0IU C22 H221 SING N N 86 0IU C32 C41 SING N N 87 0IU C32 C5 SING N N 88 0IU C32 H3 SING N N 89 0IU C41 H41 SING N N 90 0IU C41 H42 SING N N 91 0IU C41 H43 SING N N 92 0IU C5 H51 SING N N 93 0IU C5 H52 SING N N 94 0IU C5 H53 SING N N 95 0IU O12 HO11 SING N N 96 0IU C CA SING N N 97 0IU C3 CN SING N N 98 0IU C4 N2 SING N N 99 0IU C11 C12 SING N N 100 # # 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 0IU SMILES ACDLabs 10.04 "O=C(N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C" 0IU SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3" 0IU SMILES CACTVS 3.352 "CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(=O)N(CC(=O)N(C)C)[CH](C)c2ccccc2)Cc3csc(N)n3" 0IU InChI InChI 1.03 "InChI=1S/C34H53N5O5S/c1-22(2)16-29(40)32(43)28(17-24-12-8-6-9-13-24)37-33(44)26(18-27-21-45-34(35)36-27)19-30(41)39(20-31(42)38(4)5)23(3)25-14-10-7-11-15-25/h7,10-11,14-15,21-24,26,28-29,32,40,43H,6,8-9,12-13,16-20H2,1-5H3,(H2,35,36)(H,37,44)/t23-,26+,28-,29-,32+/m0/s1" 0IU InChIKey InChI 1.03 OXJHMLABLLIRCI-MKLHLGAXSA-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 0IU "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide" 0IU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]-N'-(2-dimethylamino-2-oxo-ethyl)-N'-[(1S)-1-phenylethyl]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 0IU "Create component" 2008-11-12 RCSB 0IU "Modify aromatic_flag" 2011-06-04 RCSB 0IU "Modify descriptor" 2011-06-04 RCSB 0IU "Modify subcomponent list" 2012-01-11 RCSB 0IU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0IU _pdbx_chem_comp_synonyms.name "P2-P3 butanediamide renin inhibitor (1)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##