data_CYV # _chem_comp.id CYV _chem_comp.name "ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPTANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H54 N4 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 638.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CYV _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 2QIQ _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 CYV O43 O43 O 0 1 N N N 18.555 -32.990 21.627 -8.050 -1.127 0.857 O43 CYV 1 CYV C42 C42 C 0 1 N N N 19.221 -32.988 20.598 -7.888 -0.607 -0.229 C42 CYV 2 CYV O44 O44 O 0 1 N N N 20.204 -31.916 20.399 -8.950 -0.340 -1.013 O44 CYV 3 CYV C46 C46 C 0 1 N N N 21.538 -31.902 20.958 -10.258 -0.701 -0.495 C46 CYV 4 CYV C49 C49 C 0 1 N N N 22.293 -30.717 20.357 -10.513 0.051 0.813 C49 CYV 5 CYV C48 C48 C 0 1 N N N 21.472 -31.716 22.477 -11.332 -0.324 -1.517 C48 CYV 6 CYV C47 C47 C 0 1 N N N 22.298 -33.185 20.605 -10.306 -2.208 -0.236 C47 CYV 7 CYV N41 N41 N 0 1 N N N 19.077 -33.910 19.638 -6.646 -0.293 -0.648 N41 CYV 8 CYV C39 C39 C 0 1 N N S 18.137 -35.025 19.728 -5.491 -0.577 0.207 C39 CYV 9 CYV C40 C40 C 0 1 N N N 17.880 -35.486 18.291 -5.040 -2.023 -0.010 C40 CYV 10 CYV O45 O45 O 0 1 N N N 19.071 -36.003 17.673 -4.566 -2.178 -1.349 O45 CYV 11 CYV C37 C37 C 0 1 N N N 18.678 -36.164 20.556 -4.363 0.359 -0.144 C37 CYV 12 CYV O38 O38 O 0 1 N N N 19.847 -36.531 20.456 -4.510 1.183 -1.022 O38 CYV 13 CYV N36 N36 N 0 1 N N N 17.791 -36.715 21.388 -3.192 0.280 0.518 N36 CYV 14 CYV C32 C32 C 0 1 N N S 18.096 -37.828 22.282 -2.096 1.191 0.176 C32 CYV 15 CYV C33 C33 C 0 1 N N N 17.714 -37.340 23.693 -2.270 2.506 0.938 C33 CYV 16 CYV C35 C35 C 0 1 N N N 17.611 -38.460 24.725 -3.532 3.217 0.446 C35 CYV 17 CYV C34 C34 C 0 1 N N N 18.699 -36.286 24.200 -2.398 2.216 2.435 C34 CYV 18 CYV C30 C30 C 0 1 N N N 17.354 -39.057 21.821 -0.781 0.560 0.558 C30 CYV 19 CYV O31 O31 O 0 1 N N N 16.132 -39.063 21.820 -0.755 -0.339 1.365 O31 CYV 20 CYV C29 C29 C 0 1 N N N 18.148 -40.264 21.345 0.499 1.049 -0.067 C29 CYV 21 CYV C22 C22 C 0 1 N N R 17.337 -41.568 21.319 1.658 0.152 0.373 C22 CYV 22 CYV C23 C23 C 0 1 N N N 18.242 -42.765 21.027 1.450 -1.258 -0.183 C23 CYV 23 CYV C24 C24 C 0 1 N N N 19.097 -42.574 19.788 2.571 -2.152 0.281 C24 CYV 24 CYV C25 C25 C 0 1 N N N 20.209 -43.307 19.546 2.304 -3.245 0.951 C25 CYV 25 CYV C26 C26 C 0 1 N N N 21.006 -43.059 18.301 0.882 -3.565 1.334 C26 CYV 26 CYV C27 C27 C 0 1 N N N 20.699 -44.381 20.485 3.418 -4.183 1.338 C27 CYV 27 CYV C21 C21 C 0 1 N N N 16.640 -41.769 22.643 2.955 0.712 -0.151 C21 CYV 28 CYV O28 O28 O 0 1 N N N 17.221 -41.507 23.691 2.950 1.463 -1.104 O28 CYV 29 CYV N20 N20 N 0 1 N N N 15.383 -42.230 22.631 4.120 0.379 0.439 N20 CYV 30 CYV C12 C12 C 0 1 N N R 14.670 -42.420 23.900 5.366 1.021 0.013 C12 CYV 31 CYV C5 C5 C 0 1 N N N 14.415 -43.907 24.128 6.547 0.102 0.331 C5 CYV 32 CYV C6 C6 C 0 1 N N N 15.664 -44.791 24.135 6.442 -1.172 -0.509 C6 CYV 33 CYV C7 C7 C 0 1 N N N 15.352 -46.118 24.799 7.606 -2.077 -0.197 C7 CYV 34 CYV O11 O11 O 0 1 N N N 16.434 -47.028 25.174 7.721 -3.261 -0.819 O11 CYV 35 CYV C9 C9 C 0 1 N N N 17.190 -46.837 26.378 8.867 -4.081 -0.469 C9 CYV 36 CYV C10 C10 C 0 1 N N N 16.314 -46.961 27.612 8.829 -5.381 -1.274 C10 CYV 37 CYV O8 O8 O 0 1 N N N 14.197 -46.452 25.039 8.434 -1.738 0.614 O8 CYV 38 CYV C19 C19 C 0 1 N N N 13.337 -41.696 23.704 5.537 2.347 0.758 C19 CYV 39 CYV C13 C13 C 0 1 N N R 12.876 -40.913 24.932 4.423 3.311 0.345 C13 CYV 40 CYV C14 C14 C 0 1 N N N 14.047 -40.338 25.730 4.555 4.650 1.108 C14 CYV 41 CYV C15 C15 C 0 1 N N N 13.281 -39.203 26.746 4.122 5.670 0.031 C15 CYV 42 CYV N16 N16 N 0 1 N N N 12.268 -38.735 25.427 4.402 5.023 -1.256 N16 CYV 43 CYV C17 C17 C 0 1 N N N 12.113 -39.680 24.552 4.570 3.697 -1.110 C17 CYV 44 CYV O18 O18 O 0 1 N N N 11.453 -39.590 23.506 4.805 2.924 -2.014 O18 CYV 45 CYV H491 1H49 H 0 0 N N N 22.474 -29.963 21.137 -10.478 1.124 0.628 H491 CYV 46 CYV H492 2H49 H 0 0 N N N 23.255 -31.063 19.951 -11.495 -0.220 1.202 H492 CYV 47 CYV H493 3H49 H 0 0 N N N 21.693 -30.272 19.550 -9.748 -0.218 1.541 H493 CYV 48 CYV H481 1H48 H 0 0 N N N 21.456 -32.701 22.967 -11.150 -0.859 -2.449 H481 CYV 49 CYV H482 2H48 H 0 0 N N N 22.354 -31.152 22.816 -12.314 -0.595 -1.129 H482 CYV 50 CYV H483 3H48 H 0 0 N N N 20.559 -31.162 22.739 -11.298 0.749 -1.702 H483 CYV 51 CYV H471 1H47 H 0 0 N N N 22.480 -33.217 19.521 -9.541 -2.476 0.492 H471 CYV 52 CYV H472 2H47 H 0 0 N N N 23.260 -33.200 21.139 -11.288 -2.478 0.153 H472 CYV 53 CYV H473 3H47 H 0 0 N N N 21.700 -34.059 20.902 -10.125 -2.743 -1.168 H473 CYV 54 CYV HN41 HN41 H 0 0 N N N 19.642 -33.831 18.817 -6.517 0.122 -1.515 HN41 CYV 55 CYV H39 H39 H 0 1 N N N 17.213 -34.700 20.228 -5.768 -0.437 1.252 H39 CYV 56 CYV H401 1H40 H 0 0 N N N 17.118 -36.279 18.307 -4.238 -2.263 0.689 H401 CYV 57 CYV H402 2H40 H 0 0 N N N 17.541 -34.617 17.708 -5.881 -2.696 0.158 H402 CYV 58 CYV HO45 HO45 H 0 0 N N N 18.921 -36.117 16.742 -4.263 -3.072 -1.558 HO45 CYV 59 CYV HN36 HN36 H 0 0 N N N 16.863 -36.343 21.399 -3.074 -0.378 1.220 HN36 CYV 60 CYV H32 H32 H 0 1 N N N 19.156 -38.123 22.285 -2.107 1.387 -0.896 H32 CYV 61 CYV H33 H33 H 0 1 N N N 16.712 -36.901 23.581 -1.403 3.144 0.764 H33 CYV 62 CYV H351 1H35 H 0 0 N N N 17.586 -39.432 24.211 -4.410 2.643 0.741 H351 CYV 63 CYV H352 2H35 H 0 0 N N N 18.482 -38.422 25.395 -3.583 4.213 0.887 H352 CYV 64 CYV H353 3H35 H 0 0 N N N 16.690 -38.333 25.313 -3.501 3.302 -0.641 H353 CYV 65 CYV H341 1H34 H 0 0 N N N 18.936 -36.482 25.256 -1.499 1.710 2.785 H341 CYV 66 CYV H342 2H34 H 0 0 N N N 19.622 -36.330 23.603 -2.522 3.154 2.977 H342 CYV 67 CYV H343 3H34 H 0 0 N N N 18.248 -35.287 24.105 -3.265 1.579 2.608 H343 CYV 68 CYV H291 1H29 H 0 0 N N N 18.498 -40.060 20.322 0.409 1.019 -1.153 H291 CYV 69 CYV H292 2H29 H 0 0 N N N 18.972 -40.410 22.059 0.691 2.074 0.253 H292 CYV 70 CYV H22 H22 H 0 1 N N N 16.587 -41.492 20.518 1.693 0.112 1.462 H22 CYV 71 CYV H231 1H23 H 0 0 N N N 18.910 -42.911 21.889 0.499 -1.653 0.175 H231 CYV 72 CYV H232 2H23 H 0 0 N N N 17.593 -43.635 20.850 1.441 -1.222 -1.272 H232 CYV 73 CYV H24 H24 H 0 1 N N N 18.806 -41.822 19.069 3.596 -1.890 0.061 H24 CYV 74 CYV H261 1H26 H 0 0 N N N 20.328 -42.998 17.437 0.388 -4.073 0.505 H261 CYV 75 CYV H262 2H26 H 0 0 N N N 21.557 -42.113 18.401 0.878 -4.213 2.211 H262 CYV 76 CYV H263 3H26 H 0 0 N N N 21.718 -43.884 18.151 0.350 -2.641 1.562 H263 CYV 77 CYV H271 1H27 H 0 0 N N N 20.818 -45.325 19.933 4.367 -3.788 0.977 H271 CYV 78 CYV H272 2H27 H 0 0 N N N 21.668 -44.081 20.912 3.452 -4.278 2.424 H272 CYV 79 CYV H273 3H27 H 0 0 N N N 19.968 -44.520 21.295 3.239 -5.162 0.894 H273 CYV 80 CYV HN20 HN20 H 0 0 N N N 14.933 -42.443 21.764 4.133 -0.285 1.145 HN20 CYV 81 CYV H12 H12 H 0 1 N N N 15.236 -42.039 24.763 5.330 1.210 -1.060 H12 CYV 82 CYV H51 1H5 H 0 1 N N N 13.927 -44.014 25.108 7.480 0.616 0.096 H51 CYV 83 CYV H52 2H5 H 0 1 N N N 13.802 -44.247 23.281 6.532 -0.157 1.389 H52 CYV 84 CYV H61 1H6 H 0 1 N N N 15.990 -44.969 23.100 5.509 -1.685 -0.275 H61 CYV 85 CYV H62 2H6 H 0 1 N N N 16.464 -44.284 24.695 6.457 -0.912 -1.568 H62 CYV 86 CYV H91 1H9 H 0 1 N N N 17.979 -47.602 26.426 9.785 -3.539 -0.697 H91 CYV 87 CYV H92 2H9 H 0 1 N N N 17.620 -45.825 26.359 8.837 -4.312 0.596 H92 CYV 88 CYV H101 1H10 H 0 0 N N N 16.948 -46.991 28.511 9.690 -5.997 -1.011 H101 CYV 89 CYV H102 2H10 H 0 0 N N N 15.637 -46.096 27.669 7.911 -5.923 -1.046 H102 CYV 90 CYV H103 3H10 H 0 0 N N N 15.722 -47.886 27.550 8.860 -5.150 -2.339 H103 CYV 91 CYV H191 1H19 H 0 0 N N N 13.453 -40.987 22.871 5.484 2.170 1.832 H191 CYV 92 CYV H192 2H19 H 0 0 N N N 12.577 -42.466 23.507 6.505 2.782 0.509 H192 CYV 93 CYV H13 H13 H 0 1 N N N 12.282 -41.643 25.502 3.446 2.863 0.524 H13 CYV 94 CYV H141 1H14 H 0 0 N N N 14.571 -41.115 26.306 3.883 4.678 1.965 H141 CYV 95 CYV H142 2H14 H 0 0 N N N 14.830 -39.896 25.096 5.586 4.823 1.416 H142 CYV 96 CYV H151 1H15 H 0 0 N N N 12.779 -39.598 27.642 3.057 5.885 0.122 H151 CYV 97 CYV H152 2H15 H 0 0 N N N 13.873 -38.452 27.289 4.702 6.588 0.126 H152 CYV 98 CYV HN16 HN16 H 0 0 N N N 11.846 -37.832 25.347 4.459 5.492 -2.103 HN16 CYV 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 CYV O43 C42 DOUB N N 1 CYV C42 N41 SING N N 2 CYV C42 O44 SING N N 3 CYV O44 C46 SING N N 4 CYV C46 C49 SING N N 5 CYV C46 C47 SING N N 6 CYV C46 C48 SING N N 7 CYV C49 H491 SING N N 8 CYV C49 H492 SING N N 9 CYV C49 H493 SING N N 10 CYV C48 H481 SING N N 11 CYV C48 H482 SING N N 12 CYV C48 H483 SING N N 13 CYV C47 H471 SING N N 14 CYV C47 H472 SING N N 15 CYV C47 H473 SING N N 16 CYV N41 C39 SING N N 17 CYV N41 HN41 SING N N 18 CYV C39 C40 SING N N 19 CYV C39 C37 SING N N 20 CYV C39 H39 SING N N 21 CYV C40 O45 SING N N 22 CYV C40 H401 SING N N 23 CYV C40 H402 SING N N 24 CYV O45 HO45 SING N N 25 CYV C37 O38 DOUB N N 26 CYV C37 N36 SING N N 27 CYV N36 C32 SING N N 28 CYV N36 HN36 SING N N 29 CYV C32 C30 SING N N 30 CYV C32 C33 SING N N 31 CYV C32 H32 SING N N 32 CYV C33 C34 SING N N 33 CYV C33 C35 SING N N 34 CYV C33 H33 SING N N 35 CYV C35 H351 SING N N 36 CYV C35 H352 SING N N 37 CYV C35 H353 SING N N 38 CYV C34 H341 SING N N 39 CYV C34 H342 SING N N 40 CYV C34 H343 SING N N 41 CYV C30 C29 SING N N 42 CYV C30 O31 DOUB N N 43 CYV C29 C22 SING N N 44 CYV C29 H291 SING N N 45 CYV C29 H292 SING N N 46 CYV C22 C23 SING N N 47 CYV C22 C21 SING N N 48 CYV C22 H22 SING N N 49 CYV C23 C24 SING N N 50 CYV C23 H231 SING N N 51 CYV C23 H232 SING N N 52 CYV C24 C25 DOUB N N 53 CYV C24 H24 SING N N 54 CYV C25 C26 SING N N 55 CYV C25 C27 SING N N 56 CYV C26 H261 SING N N 57 CYV C26 H262 SING N N 58 CYV C26 H263 SING N N 59 CYV C27 H271 SING N N 60 CYV C27 H272 SING N N 61 CYV C27 H273 SING N N 62 CYV C21 N20 SING N N 63 CYV C21 O28 DOUB N N 64 CYV N20 C12 SING N N 65 CYV N20 HN20 SING N N 66 CYV C12 C19 SING N N 67 CYV C12 C5 SING N N 68 CYV C12 H12 SING N N 69 CYV C5 C6 SING N N 70 CYV C5 H51 SING N N 71 CYV C5 H52 SING N N 72 CYV C6 C7 SING N N 73 CYV C6 H61 SING N N 74 CYV C6 H62 SING N N 75 CYV C7 O8 DOUB N N 76 CYV C7 O11 SING N N 77 CYV O11 C9 SING N N 78 CYV C9 C10 SING N N 79 CYV C9 H91 SING N N 80 CYV C9 H92 SING N N 81 CYV C10 H101 SING N N 82 CYV C10 H102 SING N N 83 CYV C10 H103 SING N N 84 CYV C19 C13 SING N N 85 CYV C19 H191 SING N N 86 CYV C19 H192 SING N N 87 CYV C13 C17 SING N N 88 CYV C13 C14 SING N N 89 CYV C13 H13 SING N N 90 CYV C14 C15 SING N N 91 CYV C14 H141 SING N N 92 CYV C14 H142 SING N N 93 CYV C15 N16 SING N N 94 CYV C15 H151 SING N N 95 CYV C15 H152 SING N N 96 CYV N16 C17 SING N N 97 CYV N16 HN16 SING N N 98 CYV C17 O18 DOUB N N 99 # 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 CYV SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)C\C=C(/C)C)C(C)C)CO" CYV SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C" CYV SMILES CACTVS 3.341 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C" CYV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C" CYV SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(C)(C)C" CYV InChI InChI 1.03 "InChI=1S/C32H54N4O9/c1-9-44-26(39)13-12-23(16-22-14-15-33-28(22)40)34-29(41)21(11-10-19(2)3)17-25(38)27(20(4)5)36-30(42)24(18-37)35-31(43)45-32(6,7)8/h10,20-24,27,37H,9,11-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24+,27+/m1/s1" CYV InChIKey InChI 1.03 CSVHTXSZRNRRSB-AHPXAKOISA-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 CYV "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate" CYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (4R)-4-[[(2R,5S)-5-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methyl-2-(3-methylbut-2-enyl)-4-oxo-heptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CYV "Create component" 2007-07-18 RCSB CYV "Modify descriptor" 2011-06-04 RCSB #