data_IVS # _chem_comp.id IVS _chem_comp.name "3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H47 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 485.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IVS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ME6 _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 IVS C57 C57 C 0 1 N N N 54.273 65.534 24.303 -2.705 0.022 7.929 C57 IVS 1 IVS O56 O56 O 0 1 N N N 53.442 64.342 24.460 -2.212 -0.346 6.614 O56 IVS 2 IVS C53 C53 C 0 1 N N N 53.800 63.517 25.477 -0.977 0.017 6.234 C53 IVS 3 IVS O75 O75 O 0 1 N N N 54.704 63.894 26.255 -0.276 0.651 6.986 O75 IVS 4 IVS C52 C52 C 0 1 N N N 53.456 62.086 25.521 -0.466 -0.364 4.869 C52 IVS 5 IVS C51 C51 C 0 1 N N S 53.723 61.295 24.209 0.956 0.168 4.690 C51 IVS 6 IVS O72 O72 O 0 1 N N N 52.549 60.483 23.883 0.951 1.592 4.815 O72 IVS 7 IVS C23 C23 C 0 1 N N S 54.979 60.342 24.324 1.476 -0.219 3.304 C23 IVS 8 IVS C58 C58 C 0 1 N N N 55.228 59.522 23.042 2.899 0.314 3.125 C58 IVS 9 IVS N22 N22 N 0 1 N N N 54.804 59.412 25.455 0.605 0.357 2.277 N22 IVS 10 IVS C21 C21 C 0 1 N N N 55.793 59.197 26.277 0.332 -0.338 1.156 C21 IVS 11 IVS O19 O19 O 0 1 N N N 56.804 59.918 26.346 0.716 -1.484 1.046 O19 IVS 12 IVS C20 C20 C 0 1 N N S 55.638 57.967 27.190 -0.449 0.305 0.040 C20 IVS 13 IVS N19 N19 N 0 1 N N N 56.636 56.994 26.702 -0.017 -0.252 -1.243 N19 IVS 14 IVS C18 C18 C 0 1 N N N 56.298 55.742 26.349 -0.074 0.501 -2.358 C18 IVS 15 IVS O36 O36 O 0 1 N N N 55.164 55.272 26.422 -0.401 1.666 -2.286 O36 IVS 16 IVS C17 C17 C 0 1 N N S 57.448 54.867 25.858 0.269 -0.103 -3.695 C17 IVS 17 IVS N16 N16 N 0 1 N N N 57.319 53.678 26.702 -0.449 0.609 -4.753 N16 IVS 18 IVS C12 C12 C 0 1 N N N 58.332 53.433 27.589 -0.807 -0.038 -5.880 C12 IVS 19 IVS O15 O15 O 0 1 N N N 59.350 54.136 27.726 -0.533 -1.212 -6.017 O15 IVS 20 IVS C10 C10 C 0 1 N N N 58.104 52.201 28.427 -1.547 0.695 -6.968 C10 IVS 21 IVS C2 C2 C 0 1 N N N 57.749 52.502 29.893 -1.830 -0.262 -8.127 C2 IVS 22 IVS C6 C6 C 0 1 N N N 56.536 53.422 30.000 -2.581 0.482 -9.233 C6 IVS 23 IVS C76 C76 C 0 1 N N N 53.608 66.531 23.348 -4.128 -0.511 8.108 C76 IVS 24 IVS C60 C60 C 0 1 N N N 56.562 59.861 22.366 3.477 -0.206 1.808 C60 IVS 25 IVS C67 C67 C 0 1 N N N 57.768 59.617 23.279 4.833 0.452 1.550 C67 IVS 26 IVS C63 C63 C 0 1 N N N 56.707 59.011 21.148 3.655 -1.723 1.893 C63 IVS 27 IVS C38 C38 C 0 1 N N N 55.876 58.369 28.701 -1.941 0.031 0.239 C38 IVS 28 IVS C40 C40 C 0 1 N N N 54.833 59.386 29.156 -2.177 -1.477 0.317 C40 IVS 29 IVS C44 C44 C 0 1 N N N 55.752 57.145 29.618 -2.411 0.688 1.539 C44 IVS 30 IVS C25 C25 C 0 1 N N N 57.327 54.579 24.330 1.776 0.012 -3.935 C25 IVS 31 IVS C27 C27 C 0 1 N N N 57.442 55.860 23.536 2.204 1.473 -3.792 C27 IVS 32 IVS C31 C31 C 0 1 N N N 58.448 53.696 23.881 2.523 -0.841 -2.908 C31 IVS 33 IVS C1 C1 C 0 1 N N N 57.560 51.140 30.581 -0.508 -0.798 -8.681 C1 IVS 34 IVS H571 1H57 H 0 0 N N N 54.517 66.001 25.285 -2.710 1.108 8.024 H571 IVS 35 IVS H572 2H57 H 0 0 N N N 55.308 65.277 23.978 -2.058 -0.406 8.693 H572 IVS 36 IVS H521 1H52 H 0 0 N N N 53.975 61.594 26.376 -0.461 -1.450 4.774 H521 IVS 37 IVS H522 2H52 H 0 0 N N N 52.394 61.957 25.835 -1.113 0.064 4.105 H522 IVS 38 IVS H511 1H51 H 0 0 N N N 53.929 62.043 23.408 1.604 -0.260 5.454 H511 IVS 39 IVS HO72 HO72 H 0 0 N N N 52.712 59.999 23.081 0.367 1.931 4.123 HO72 IVS 40 IVS H231 1H23 H 0 0 N N N 55.864 61.000 24.485 1.480 -1.305 3.209 H231 IVS 41 IVS H581 1H58 H 0 0 N N N 55.151 58.428 23.247 2.879 1.403 3.108 H581 IVS 42 IVS H582 2H58 H 0 0 N N N 54.379 59.632 22.327 3.521 -0.024 3.954 H582 IVS 43 IVS H221 1H22 H 0 0 N N N 53.956 58.891 25.680 0.225 1.241 2.404 H221 IVS 44 IVS H201 1H20 H 0 0 N N N 54.612 57.530 27.154 -0.272 1.380 0.047 H201 IVS 45 IVS H191 1H19 H 0 0 N N N 57.629 57.201 26.601 0.308 -1.165 -1.290 H191 IVS 46 IVS H171 1H17 H 0 0 N N N 58.457 55.332 25.947 -0.019 -1.154 -3.703 H171 IVS 47 IVS H161 1H16 H 0 0 N N N 56.533 53.028 26.672 -0.668 1.548 -4.643 H161 IVS 48 IVS H101 1H10 H 0 0 N N N 57.329 51.548 27.961 -2.488 1.077 -6.574 H101 IVS 49 IVS H102 2H10 H 0 0 N N N 58.983 51.518 28.368 -0.938 1.526 -7.325 H102 IVS 50 IVS HC21 1HC2 H 0 0 N N N 58.560 53.067 30.407 -2.439 -1.093 -7.771 HC21 IVS 51 IVS HC61 1HC6 H 0 0 N N N 56.278 53.640 31.062 -2.783 -0.200 -10.058 HC61 IVS 52 IVS HC62 2HC6 H 0 0 N N N 56.683 54.360 29.415 -3.523 0.864 -8.838 HC62 IVS 53 IVS HC63 3HC6 H 0 0 N N N 55.661 53.008 29.445 -1.973 1.313 -9.589 HC63 IVS 54 IVS H761 1H76 H 0 0 N N N 54.242 67.440 23.228 -4.498 -0.234 9.095 H761 IVS 55 IVS H762 2H76 H 0 0 N N N 53.363 66.063 22.365 -4.776 -0.081 7.344 H762 IVS 56 IVS H763 3H76 H 0 0 N N N 52.572 66.787 23.672 -4.124 -1.596 8.013 H763 IVS 57 IVS H601 1H60 H 0 0 N N N 56.545 60.947 22.113 2.795 0.033 0.992 H601 IVS 58 IVS H671 1H67 H 0 0 N N N 58.738 59.863 22.787 5.245 0.081 0.612 H671 IVS 59 IVS H672 2H67 H 0 0 N N N 57.657 60.166 24.242 4.706 1.533 1.489 H672 IVS 60 IVS H673 3H67 H 0 0 N N N 57.770 58.571 23.666 5.515 0.211 2.366 H673 IVS 61 IVS H631 1H63 H 0 0 N N N 57.677 59.257 20.656 4.405 -1.959 2.648 H631 IVS 62 IVS H632 2H63 H 0 0 N N N 56.605 57.923 21.371 2.706 -2.185 2.168 H632 IVS 63 IVS H633 3H63 H 0 0 N N N 55.839 59.106 20.454 3.979 -2.106 0.926 H633 IVS 64 IVS H381 1H38 H 0 0 N N N 56.901 58.801 28.767 -2.501 0.444 -0.599 H381 IVS 65 IVS H401 1H40 H 0 0 N N N 55.000 59.669 30.221 -3.240 -1.672 0.458 H401 IVS 66 IVS H402 2H40 H 0 0 N N N 54.807 60.279 28.489 -1.842 -1.945 -0.608 H402 IVS 67 IVS H403 3H40 H 0 0 N N N 53.794 59.019 28.983 -1.617 -1.890 1.156 H403 IVS 68 IVS H441 1H44 H 0 0 N N N 55.919 57.428 30.683 -1.975 0.164 2.389 H441 IVS 69 IVS H442 2H44 H 0 0 N N N 54.776 56.623 29.479 -2.095 1.731 1.554 H442 IVS 70 IVS H443 3H44 H 0 0 N N N 56.431 56.320 29.298 -3.498 0.637 1.599 H443 IVS 71 IVS H251 1H25 H 0 0 N N N 56.337 54.094 24.160 2.012 -0.339 -4.939 H251 IVS 72 IVS H271 1H27 H 0 0 N N N 57.355 55.654 22.443 3.277 1.556 -3.963 H271 IVS 73 IVS H272 2H27 H 0 0 N N N 56.702 56.623 23.873 1.672 2.081 -4.523 H272 IVS 74 IVS H273 3H27 H 0 0 N N N 58.377 56.415 23.779 1.968 1.825 -2.787 H273 IVS 75 IVS H311 1H31 H 0 0 N N N 58.361 53.490 22.788 2.240 -0.529 -1.902 H311 IVS 76 IVS H312 2H31 H 0 0 N N N 59.444 54.119 24.147 2.264 -1.890 -3.049 H312 IVS 77 IVS H313 3H31 H 0 0 N N N 58.503 52.756 24.479 3.597 -0.711 -3.040 H313 IVS 78 IVS HC11 1HC1 H 0 0 N N N 57.302 51.358 31.643 0.099 0.032 -9.037 HC11 IVS 79 IVS HC12 2HC1 H 0 0 N N N 56.814 50.486 30.070 0.026 -1.329 -7.893 HC12 IVS 80 IVS HC13 3HC1 H 0 0 N N N 58.438 50.461 30.468 -0.710 -1.481 -9.506 HC13 IVS 81 # 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 IVS C57 O56 SING N N 1 IVS C57 C76 SING N N 2 IVS C57 H571 SING N N 3 IVS C57 H572 SING N N 4 IVS O56 C53 SING N N 5 IVS C53 O75 DOUB N N 6 IVS C53 C52 SING N N 7 IVS C52 C51 SING N N 8 IVS C52 H521 SING N N 9 IVS C52 H522 SING N N 10 IVS C51 O72 SING N N 11 IVS C51 C23 SING N N 12 IVS C51 H511 SING N N 13 IVS O72 HO72 SING N N 14 IVS C23 C58 SING N N 15 IVS C23 N22 SING N N 16 IVS C23 H231 SING N N 17 IVS C58 C60 SING N N 18 IVS C58 H581 SING N N 19 IVS C58 H582 SING N N 20 IVS N22 C21 SING N N 21 IVS N22 H221 SING N N 22 IVS C21 O19 DOUB N N 23 IVS C21 C20 SING N N 24 IVS C20 N19 SING N N 25 IVS C20 C38 SING N N 26 IVS C20 H201 SING N N 27 IVS N19 C18 SING N N 28 IVS N19 H191 SING N N 29 IVS C18 O36 DOUB N N 30 IVS C18 C17 SING N N 31 IVS C17 N16 SING N N 32 IVS C17 C25 SING N N 33 IVS C17 H171 SING N N 34 IVS N16 C12 SING N N 35 IVS N16 H161 SING N N 36 IVS C12 O15 DOUB N N 37 IVS C12 C10 SING N N 38 IVS C10 C2 SING N N 39 IVS C10 H101 SING N N 40 IVS C10 H102 SING N N 41 IVS C2 C6 SING N N 42 IVS C2 C1 SING N N 43 IVS C2 HC21 SING N N 44 IVS C6 HC61 SING N N 45 IVS C6 HC62 SING N N 46 IVS C6 HC63 SING N N 47 IVS C76 H761 SING N N 48 IVS C76 H762 SING N N 49 IVS C76 H763 SING N N 50 IVS C60 C67 SING N N 51 IVS C60 C63 SING N N 52 IVS C60 H601 SING N N 53 IVS C67 H671 SING N N 54 IVS C67 H672 SING N N 55 IVS C67 H673 SING N N 56 IVS C63 H631 SING N N 57 IVS C63 H632 SING N N 58 IVS C63 H633 SING N N 59 IVS C38 C40 SING N N 60 IVS C38 C44 SING N N 61 IVS C38 H381 SING N N 62 IVS C40 H401 SING N N 63 IVS C40 H402 SING N N 64 IVS C40 H403 SING N N 65 IVS C44 H441 SING N N 66 IVS C44 H442 SING N N 67 IVS C44 H443 SING N N 68 IVS C25 C27 SING N N 69 IVS C25 C31 SING N N 70 IVS C25 H251 SING N N 71 IVS C27 H271 SING N N 72 IVS C27 H272 SING N N 73 IVS C27 H273 SING N N 74 IVS C31 H311 SING N N 75 IVS C31 H312 SING N N 76 IVS C31 H313 SING N N 77 IVS C1 HC11 SING N N 78 IVS C1 HC12 SING N N 79 IVS C1 HC13 SING N N 80 # 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 IVS SMILES ACDLabs 10.04 "O=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C" IVS SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C" IVS SMILES CACTVS 3.341 "CCOC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C" IVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O" IVS SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O" IVS InChI InChI 1.03 "InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1" IVS InChIKey InChI 1.03 SMVMSLPPAGGLDL-ZZTDLJEGSA-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 IVS "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide" IVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IVS "Create component" 2002-09-04 RCSB IVS "Modify descriptor" 2011-06-04 RCSB #