data_IVV # _chem_comp.id IVV _chem_comp.name "N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H46 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-28 _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 519.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IVV _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 1PPK _chem_comp.pdbx_subcomponent_list "IVA VAL VAL PT0" _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 IVV CA1 CA1 C 0 1 N N N 15.893 4.276 17.675 7.590 -0.968 -0.815 CA IVA 1 IVV CB1 CB1 C 0 1 N N N 14.685 3.727 18.396 8.599 -1.787 -0.007 CB IVA 2 IVV CG11 CG11 C 0 0 N N N 14.289 4.913 19.244 9.768 -2.189 -0.908 CG1 IVA 3 IVV CG21 CG21 C 0 0 N N N 13.481 3.548 17.489 9.119 -0.947 1.161 CG2 IVA 4 IVV C1 C1 C 0 1 N N N 17.047 4.542 18.679 6.382 -0.677 0.037 C IVA 5 IVV O1 O1 O 0 1 N N N 17.133 3.777 19.653 6.332 -1.085 1.178 O IVA 6 IVV N1 N1 N 0 1 N N N 17.894 5.523 18.450 5.356 0.036 -0.470 N VAL 7 IVV CA2 CA2 C 0 1 N N S 19.035 5.666 19.426 4.181 0.319 0.358 CA VAL 8 IVV C2 C2 C 0 1 N N N 18.901 6.993 20.144 2.986 0.552 -0.529 C VAL 9 IVV O2 O2 O 0 1 N N N 18.112 7.890 19.695 3.141 0.956 -1.662 O VAL 10 IVV CB2 CB2 C 0 1 N N N 20.317 5.605 18.568 4.441 1.568 1.202 CB VAL 11 IVV CG12 CG12 C 0 0 N N N 20.371 4.227 17.866 3.259 1.801 2.146 CG1 VAL 12 IVV CG22 CG22 C 0 0 N N N 20.247 6.632 17.428 5.718 1.373 2.023 CG2 VAL 13 IVV N3 N3 N 0 1 N N N 19.761 7.114 21.161 1.744 0.311 -0.064 N VAL 14 IVV CA3 CA3 C 0 1 N N S 19.805 8.385 21.898 0.591 0.428 -0.960 CA VAL 15 IVV C3 C3 C 0 1 N N N 21.334 8.714 22.018 -0.646 0.721 -0.150 C VAL 16 IVV O3 O3 O 0 1 N N N 21.943 8.254 22.976 -0.572 0.823 1.056 O VAL 17 IVV CB3 CB3 C 0 1 N N N 19.149 8.332 23.288 0.401 -0.885 -1.722 CB VAL 18 IVV CG13 CG13 C 0 0 N N N 19.127 9.751 23.899 1.657 -1.184 -2.544 CG1 VAL 19 IVV CG23 CG23 C 0 0 N N N 17.729 7.873 23.204 0.161 -2.023 -0.727 CG2 VAL 20 IVV N4 N4 N 0 1 N N N 21.838 9.464 21.012 -1.835 0.871 -0.767 N PT0 21 IVV O4 O4 O 0 1 N N N 24.002 10.859 24.369 -6.205 -1.999 1.999 O PT0 22 IVV P P P 0 1 N N N 23.287 11.682 21.202 -4.064 -0.346 0.128 P PT0 23 IVV C5 C5 C 0 1 N N N 23.607 11.973 23.973 -6.452 -1.208 1.119 C5 PT0 24 IVV C6 C6 C 0 1 N N N 25.470 12.913 25.258 -8.211 -2.674 0.459 C6 PT0 25 IVV O6 O6 O 0 1 N N N 24.328 13.102 24.446 -7.460 -1.447 0.265 O6 PT0 26 IVV C7 C7 C 0 1 N N N 26.594 13.792 24.756 -9.310 -2.772 -0.601 C7 PT0 27 IVV CA4 CA4 C 0 1 N N R 23.221 9.874 20.995 -3.038 1.156 0.020 CA PT0 28 IVV CB4 CB4 C 0 1 N N N 23.886 9.378 19.654 -3.837 2.272 -0.656 CB PT0 29 IVV CG4 CG4 C 0 1 N N N 23.708 7.824 19.425 -3.011 3.560 -0.661 CG PT0 30 IVV CP CP C 0 1 N N N 22.623 12.097 22.816 -5.627 0.046 0.980 CP PT0 31 IVV O1P O1P O 0 1 N N N 22.438 12.244 20.112 -3.336 -1.387 0.887 O1P PT0 32 IVV O2P O2P O 0 1 N N N 24.733 12.062 21.082 -4.382 -0.887 -1.355 O2P PT0 33 IVV CD1 CD1 C 0 1 N N N 24.316 7.510 18.067 -3.743 4.633 -1.469 CD1 PT0 34 IVV CD2 CD2 C 0 1 N N N 24.296 6.950 20.522 -2.818 4.048 0.776 CD2 PT0 35 IVV HA1 HA1 H 0 1 N N N 15.620 5.220 17.180 7.286 -1.533 -1.696 HA1 IVA 36 IVV HA1A HA1A H 0 0 N N N 16.229 3.545 16.924 8.050 -0.030 -1.126 HA2 IVA 37 IVV HB1 HB1 H 0 1 N N N 14.923 2.766 18.875 8.113 -2.683 0.379 HB IVA 38 IVV HG11 HG11 H 0 0 N N N 15.097 5.143 19.954 10.487 -2.772 -0.332 HG11 IVA 39 IVV HG1A HG1A H 0 0 N N N 14.112 5.784 18.596 9.398 -2.788 -1.739 HG12 IVA 40 IVV HG1B HG1B H 0 0 N N N 13.370 4.676 19.799 10.254 -1.293 -1.293 HG13 IVA 41 IVV HG21 HG21 H 0 0 N N N 13.654 2.698 16.813 9.605 -0.050 0.775 HG21 IVA 42 IVV HG2A HG2A H 0 0 N N N 12.587 3.354 18.100 8.286 -0.660 1.802 HG22 IVA 43 IVV HG2B HG2B H 0 0 N N N 13.329 4.462 16.897 9.838 -1.530 1.737 HG23 IVA 44 IVV HN1 HN1 H 0 1 N N N 17.787 6.140 17.671 5.396 0.362 -1.383 H VAL 45 IVV HA2 HA2 H 0 1 N N N 19.050 4.881 20.197 3.987 -0.529 1.015 HA VAL 46 IVV HB2 HB2 H 0 1 N N N 21.180 5.792 19.224 4.559 2.431 0.547 HB VAL 47 IVV HG12 HG12 H 0 0 N N N 20.423 3.431 18.623 3.407 2.734 2.689 HG11 VAL 48 IVV HG1C HG1C H 0 0 N N N 19.467 4.092 17.254 2.338 1.860 1.566 HG12 VAL 49 IVV HG1D HG1D H 0 0 N N N 21.261 4.179 17.222 3.191 0.975 2.854 HG13 VAL 50 IVV HG22 HG22 H 0 0 N N N 20.206 7.647 17.850 5.600 0.510 2.678 HG21 VAL 51 IVV HG2C HG2C H 0 0 N N N 21.140 6.536 16.793 6.560 1.207 1.350 HG22 VAL 52 IVV HG2D HG2D H 0 0 N N N 19.346 6.449 16.825 5.903 2.263 2.624 HG23 VAL 53 IVV HN3 HN3 H 0 1 N N N 20.362 6.356 21.415 1.614 0.060 0.864 H VAL 54 IVV HA3 HA3 H 0 1 N N N 19.227 9.154 21.364 0.762 1.238 -1.668 HA VAL 55 IVV HB3 HB3 H 0 1 N N N 19.733 7.630 23.901 -0.457 -0.798 -2.388 HB VAL 56 IVV HG13 HG13 H 0 0 N N N 20.156 10.132 23.981 1.523 -2.119 -3.087 HG11 VAL 57 IVV HG1E HG1E H 0 0 N N N 18.539 10.419 23.253 1.828 -0.373 -3.252 HG12 VAL 58 IVV HG1F HG1F H 0 0 N N N 18.670 9.712 24.899 2.515 -1.271 -1.877 HG13 VAL 59 IVV HG23 HG23 H 0 0 N N N 17.695 6.862 22.773 -0.733 -1.810 -0.141 HG21 VAL 60 IVV HG2E HG2E H 0 0 N N N 17.289 7.856 24.212 0.027 -2.958 -1.270 HG22 VAL 61 IVV HG2F HG2F H 0 0 N N N 17.158 8.563 22.566 1.019 -2.110 -0.060 HG23 VAL 62 IVV HN4 HN4 H 0 1 N N N 21.238 9.741 20.262 -1.895 0.790 -1.732 HN PT0 63 IVV H6 H6 H 0 1 N N N 25.230 13.182 26.297 -7.541 -3.529 0.367 H6 PT0 64 IVV H6A H6A H 0 1 N N N 25.781 11.859 25.215 -8.662 -2.671 1.451 H6A PT0 65 IVV H7 H7 H 0 1 N N N 27.484 13.646 25.386 -9.874 -3.693 -0.456 H7 PT0 66 IVV H7A H7A H 0 1 N N N 26.833 13.523 23.717 -9.980 -1.917 -0.509 H7A PT0 67 IVV H7B H7B H 0 1 N N N 26.282 14.846 24.800 -8.859 -2.774 -1.593 H7B PT0 68 IVV HA4 HA4 H 0 1 N N N 23.792 9.425 21.821 -2.749 1.472 1.023 HA PT0 69 IVV HB4 HB4 H 0 1 N N N 23.414 9.910 18.814 -4.066 1.984 -1.682 HB PT0 70 IVV HB4A HB4A H 0 0 N N N 24.962 9.602 19.696 -4.765 2.438 -0.109 HBA PT0 71 IVV HG4 HG4 H 0 1 N N N 22.635 7.583 19.457 -2.038 3.366 -1.112 HG PT0 72 IVV HP HP H 0 1 N N N 22.284 13.143 22.778 -5.411 0.450 1.969 HP PT0 73 IVV HPA HPA H 0 1 N N N 21.785 11.413 23.017 -6.182 0.783 0.400 HPA PT0 74 IVV HO2P HO2P H 0 0 N N N 24.855 12.607 20.314 -4.859 -0.255 -1.910 HO2P PT0 75 IVV HD14 HD14 H 0 0 N N N 23.866 8.161 17.304 -3.155 5.550 -1.473 HD1 PT0 76 IVV HD1A HD1A H 0 0 N N N 25.402 7.684 18.103 -3.880 4.286 -2.494 HD1A PT0 77 IVV HD1B HD1B H 0 0 N N N 24.121 6.458 17.813 -4.716 4.827 -1.018 HD1B PT0 78 IVV HD24 HD24 H 0 0 N N N 23.831 7.208 21.485 -3.791 4.153 1.258 HD2 PT0 79 IVV HD2A HD2A H 0 0 N N N 24.101 5.892 20.292 -2.216 3.326 1.328 HD2A PT0 80 IVV HD2B HD2B H 0 0 N N N 25.381 7.118 20.582 -2.311 5.013 0.768 HD2B PT0 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 IVV O1P P DOUB N N 1 IVV CA4 P SING N N 2 IVV O2P P SING N N 3 IVV P CP SING N N 4 IVV CA1 C1 SING N N 5 IVV N1 C1 SING N N 6 IVV C1 O1 DOUB N N 7 IVV N1 CA2 SING N N 8 IVV N1 HN1 SING N N 9 IVV CA2 C2 SING N N 10 IVV O2 C2 DOUB N N 11 IVV C2 N3 SING N N 12 IVV N4 C3 SING N N 13 IVV CA3 C3 SING N N 14 IVV C3 O3 DOUB N N 15 IVV N3 CA3 SING N N 16 IVV N3 HN3 SING N N 17 IVV CA4 N4 SING N N 18 IVV N4 HN4 SING N N 19 IVV C5 O4 DOUB N N 20 IVV CP C5 SING N N 21 IVV C5 O6 SING N N 22 IVV O6 C6 SING N N 23 IVV C7 C6 SING N N 24 IVV C6 H6 SING N N 25 IVV C6 H6A SING N N 26 IVV C7 H7 SING N N 27 IVV C7 H7A SING N N 28 IVV C7 H7B SING N N 29 IVV CP HP SING N N 30 IVV CP HPA SING N N 31 IVV CB1 CG11 SING N N 32 IVV CG11 HG11 SING N N 33 IVV CG11 HG1A SING N N 34 IVV CG11 HG1B SING N N 35 IVV CG12 CB2 SING N N 36 IVV CG12 HG12 SING N N 37 IVV CG12 HG1C SING N N 38 IVV CG12 HG1D SING N N 39 IVV CB3 CG13 SING N N 40 IVV CG13 HG13 SING N N 41 IVV CG13 HG1E SING N N 42 IVV CG13 HG1F SING N N 43 IVV CD1 CG4 SING N N 44 IVV CD1 HD14 SING N N 45 IVV CD1 HD1A SING N N 46 IVV CD1 HD1B SING N N 47 IVV CG21 CB1 SING N N 48 IVV CG21 HG21 SING N N 49 IVV CG21 HG2A SING N N 50 IVV CG21 HG2B SING N N 51 IVV CG22 CB2 SING N N 52 IVV CG22 HG22 SING N N 53 IVV CG22 HG2C SING N N 54 IVV CG22 HG2D SING N N 55 IVV CG23 CB3 SING N N 56 IVV CG23 HG23 SING N N 57 IVV CG23 HG2E SING N N 58 IVV CG23 HG2F SING N N 59 IVV CG4 CD2 SING N N 60 IVV CD2 HD24 SING N N 61 IVV CD2 HD2A SING N N 62 IVV CD2 HD2B SING N N 63 IVV O2P HO2P SING N N 64 IVV CA1 CB1 SING N N 65 IVV CA1 HA1 SING N N 66 IVV CA1 HA1A SING N N 67 IVV CB2 CA2 SING N N 68 IVV CA2 HA2 SING N N 69 IVV CA3 CB3 SING N N 70 IVV CA3 HA3 SING N N 71 IVV CB4 CA4 SING N N 72 IVV CA4 HA4 SING N N 73 IVV CB1 HB1 SING N N 74 IVV CB2 HB2 SING N N 75 IVV CB3 HB3 SING N N 76 IVV CG4 CB4 SING N N 77 IVV CB4 HB4 SING N N 78 IVV CB4 HB4A SING N N 79 IVV CG4 HG4 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 IVV SMILES ACDLabs 12.01 "O=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC" IVV SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)C[P](O)(=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" IVV SMILES CACTVS 3.370 "CCOC(=O)C[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C" IVV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)C[P@](=O)([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" IVV SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CP(=O)(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O" IVV InChI InChI 1.03 "InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1" IVV InChIKey InChI 1.03 GSDBAIBPJKAZKN-HJNYFJLDSA-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 IVV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide" IVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2-ethoxy-2-oxo-ethyl)-[(1R)-3-methyl-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]butyl]phosphinic 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 IVV "Create component" 2010-10-28 RCSB IVV "Modify descriptor" 2011-06-04 RCSB IVV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IVV _pdbx_chem_comp_synonyms.name "PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##