data_HOV # _chem_comp.id HOV _chem_comp.name "ethyl (4R)-4-[[(2S,3R)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H43 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-25 _chem_comp.pdbx_modified_date 2016-06-17 _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 609.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOV _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 5FX5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HOV C C C 0 1 N N N -9.893 -1.037 -19.846 9.255 -2.756 -0.545 C HOV 1 HOV N N N 0 1 N N N -5.886 8.483 -16.117 2.394 5.339 -0.222 N HOV 2 HOV O O O 0 1 N N N -10.233 0.960 -18.682 7.257 -1.403 -0.213 O HOV 3 HOV C1 C1 C 0 1 N N N -9.767 -0.414 -18.521 8.552 -1.738 0.354 C1 HOV 4 HOV N1 N1 N 0 1 N N N -10.374 6.292 -18.157 2.247 0.135 0.366 N1 HOV 5 HOV O1 O1 O 0 1 N N N -9.411 1.472 -16.652 6.920 -0.035 1.490 O1 HOV 6 HOV C2 C2 C 0 1 N N N -9.962 1.801 -17.682 6.508 -0.516 0.461 C2 HOV 7 HOV N2 N2 N 0 1 N N N -10.685 8.781 -20.676 -1.100 -0.656 -0.945 N2 HOV 8 HOV O2 O2 O 0 1 N N N -7.552 8.323 -14.557 3.738 3.868 -1.307 O2 HOV 9 HOV C3 C3 C 0 1 N N N -10.343 3.210 -18.049 5.153 -0.120 -0.067 C3 HOV 10 HOV N3 N3 N 0 1 N N N -9.250 11.997 -20.079 -4.528 0.251 -0.157 N3 HOV 11 HOV O3 O3 O 0 1 N N N -9.164 6.524 -20.041 0.973 0.995 -1.233 O3 HOV 12 HOV C4 C4 C 0 1 N N N -10.009 4.212 -16.924 4.514 0.896 0.881 C4 HOV 13 HOV N4 N4 N 0 1 Y N N -9.229 14.143 -18.357 -6.850 0.284 1.656 N4 HOV 14 HOV O4 O4 O 0 1 N N N -9.746 9.641 -18.816 -2.007 0.392 0.787 O4 HOV 15 HOV C5 C5 C 0 1 N N R -9.365 5.494 -17.463 3.138 1.298 0.346 C5 HOV 16 HOV O5 O5 O 0 1 N N N -10.806 13.046 -21.345 -5.965 -0.371 -1.732 O5 HOV 17 HOV C6 C6 C 0 1 N N N -8.708 6.292 -16.337 2.552 2.405 1.225 C6 HOV 18 HOV O6 O6 O 0 1 Y N N -9.574 15.327 -17.630 -7.942 0.220 2.173 O6 HOV 19 HOV C7 C7 C 0 1 N N S -7.816 7.446 -16.830 3.399 3.671 1.082 C7 HOV 20 HOV C8 C8 C 0 1 N N N -6.664 7.082 -17.789 2.899 4.768 2.051 C8 HOV 21 HOV C9 C9 C 0 1 N N N -5.630 8.131 -17.515 1.929 5.565 1.151 C9 HOV 22 HOV C10 C10 C 0 1 N N N -7.099 8.140 -15.688 3.217 4.279 -0.291 C10 HOV 23 HOV C11 C11 C 0 1 N N N -10.201 6.721 -19.416 1.162 0.104 -0.433 C11 HOV 24 HOV C12 C12 C 0 1 N N S -11.294 7.657 -19.953 0.185 -1.039 -0.331 C12 HOV 25 HOV C13 C13 C 0 1 N N R -12.190 7.004 -21.053 0.716 -2.254 -1.113 C13 HOV 26 HOV C14 C14 C 0 1 N N N -11.364 7.240 -22.320 -0.332 -2.508 -2.221 C14 HOV 27 HOV C15 C15 C 0 1 N N N -10.898 8.680 -22.134 -1.041 -1.135 -2.345 C15 HOV 28 HOV C16 C16 C 0 1 N N N -9.896 9.673 -20.032 -2.123 -0.009 -0.351 C16 HOV 29 HOV C17 C17 C 0 1 N N S -9.191 10.763 -20.853 -3.409 0.217 -1.103 C17 HOV 30 HOV C18 C18 C 0 1 N N N -7.714 10.391 -21.133 -3.335 1.549 -1.852 C18 HOV 31 HOV C19 C19 C 0 1 N N N -7.530 9.004 -21.747 -2.990 2.669 -0.869 C19 HOV 32 HOV C20 C20 C 0 1 N N N -7.035 11.443 -22.011 -2.254 1.467 -2.932 C20 HOV 33 HOV C21 C21 C 0 1 N N N -10.064 13.021 -20.368 -5.771 -0.062 -0.573 C21 HOV 34 HOV C22 C22 C 0 1 Y N N -10.078 14.119 -19.365 -6.904 -0.028 0.385 C22 HOV 35 HOV C23 C23 C 0 1 Y N N -10.998 15.181 -19.301 -8.266 -0.327 0.108 C23 HOV 36 HOV C24 C24 C 0 1 Y N N -10.650 15.888 -18.220 -8.887 -0.151 1.298 C24 HOV 37 HOV C25 C25 C 0 1 N N N -11.179 17.118 -17.580 -10.355 -0.335 1.583 C25 HOV 38 HOV C26 C26 C 0 1 Y N N -13.598 7.575 -21.109 0.821 -3.454 -0.207 C26 HOV 39 HOV C27 C27 C 0 1 Y N N -14.389 7.644 -19.963 2.045 -4.064 -0.007 C27 HOV 40 HOV C28 C28 C 0 1 Y N N -15.668 8.173 -20.016 2.141 -5.165 0.824 C28 HOV 41 HOV C29 C29 C 0 1 Y N N -16.202 8.584 -21.224 1.013 -5.656 1.454 C29 HOV 42 HOV C30 C30 C 0 1 Y N N -15.438 8.500 -22.374 -0.212 -5.045 1.254 C30 HOV 43 HOV C31 C31 C 0 1 Y N N -14.152 7.988 -22.321 -0.307 -3.942 0.427 C31 HOV 44 HOV H H H 0 1 N N N -9.555 -2.083 -19.794 10.226 -3.007 -0.120 H HOV 45 HOV HA HA H 0 1 N N N -10.945 -1.007 -20.167 8.646 -3.658 -0.618 HA HOV 46 HOV HB HB H 0 1 N N N -9.273 -0.487 -20.570 9.392 -2.329 -1.539 HB HOV 47 HOV HN HN H 0 1 N N N -5.211 8.939 -15.537 2.137 5.883 -0.983 HN HOV 48 HOV H1 H1 H 0 1 N N N -10.390 -0.946 -17.787 8.414 -2.165 1.348 H1 HOV 49 HOV H1A H1A H 0 1 N N N -8.718 -0.426 -18.190 9.160 -0.837 0.428 H1A HOV 50 HOV HN1 HN1 H 0 1 N N N -11.220 6.526 -17.678 2.438 -0.612 0.954 HN1 HOV 51 HOV H3 H3 H 0 1 N N N -9.795 3.501 -18.957 5.264 0.325 -1.056 H3 HOV 52 HOV H3A H3A H 0 1 N N N -11.425 3.245 -18.246 4.518 -1.003 -0.135 H3A HOV 53 HOV HN3 HN3 H 0 1 N N N -8.647 12.084 -19.286 -4.373 0.498 0.768 HN3 HOV 54 HOV H4 H4 H 0 1 N N N -10.938 4.476 -16.398 4.403 0.451 1.870 H4 HOV 55 HOV H4A H4A H 0 1 N N N -9.312 3.734 -16.220 5.149 1.779 0.950 H4A HOV 56 HOV H5 H5 H 0 1 N N N -8.582 5.206 -18.180 3.239 1.661 -0.677 H5 HOV 57 HOV H6 H6 H 0 1 N N N -9.501 6.714 -15.703 1.530 2.615 0.911 H6 HOV 58 HOV H6A H6A H 0 1 N N N -8.089 5.605 -15.741 2.554 2.082 2.266 H6A HOV 59 HOV H7 H7 H 0 1 N N N -8.459 8.183 -17.334 4.450 3.449 1.267 H7 HOV 60 HOV H8 H8 H 0 1 N N N -6.272 6.078 -17.569 2.374 4.330 2.899 H8 HOV 61 HOV H8A H8A H 0 1 N N N -6.997 7.124 -18.836 3.724 5.397 2.388 H8A HOV 62 HOV H9 H9 H 0 1 N N N -5.765 9.002 -18.174 1.974 6.626 1.395 H9 HOV 63 HOV H9A H9A H 0 1 N N N -4.614 7.729 -17.642 0.911 5.192 1.271 H9A HOV 64 HOV H12 H12 H 0 1 N N N -11.924 8.015 -19.126 0.032 -1.304 0.715 H12 HOV 65 HOV H13 H13 H 0 1 N N N -12.248 5.922 -20.861 1.686 -2.026 -1.554 H13 HOV 66 HOV H14 H14 H 0 1 N N N -10.511 6.548 -22.375 0.154 -2.777 -3.159 H14 HOV 67 HOV H14A H14A H 0 0 N N N -11.981 7.134 -23.224 -1.038 -3.280 -1.916 H14A HOV 68 HOV H15 H15 H 0 1 N N N -11.668 9.390 -22.470 -2.044 -1.256 -2.754 H15 HOV 69 HOV H15A H15A H 0 0 N N N -9.963 8.866 -22.683 -0.453 -0.453 -2.960 H15A HOV 70 HOV H17 H17 H 0 1 N N N -9.716 10.890 -21.811 -3.561 -0.593 -1.816 H17 HOV 71 HOV H18 H18 H 0 1 N N N -7.193 10.390 -20.164 -4.298 1.758 -2.318 H18 HOV 72 HOV H19 H19 H 0 1 N N N -6.459 8.816 -21.915 -2.027 2.460 -0.403 H19 HOV 73 HOV H19A H19A H 0 0 N N N -7.933 8.243 -21.062 -2.938 3.618 -1.403 H19A HOV 74 HOV H19B H19B H 0 0 N N N -8.066 8.954 -22.706 -3.761 2.728 -0.100 H19B HOV 75 HOV H20 H20 H 0 1 N N N -5.990 11.151 -22.192 -2.507 0.678 -3.640 H20 HOV 76 HOV H20A H20A H 0 0 N N N -7.566 11.517 -22.971 -2.191 2.421 -3.457 H20A HOV 77 HOV H20B H20B H 0 0 N N N -7.061 12.418 -21.502 -1.293 1.245 -2.467 H20B HOV 78 HOV H23 H23 H 0 1 N N N -11.813 15.383 -19.981 -8.704 -0.626 -0.833 H23 HOV 79 HOV H25 H25 H 0 1 N N N -10.570 17.364 -16.697 -10.551 -0.119 2.634 H25 HOV 80 HOV H25A H25A H 0 0 N N N -11.138 17.951 -18.297 -10.935 0.344 0.958 H25A HOV 81 HOV H25B H25B H 0 0 N N N -12.222 16.951 -17.271 -10.641 -1.364 1.365 H25B HOV 82 HOV H27 H27 H 0 1 N N N -14.000 7.281 -19.023 2.926 -3.681 -0.499 H27 HOV 83 HOV H28 H28 H 0 1 N N N -16.250 8.265 -19.111 3.097 -5.642 0.980 H28 HOV 84 HOV H29 H29 H 0 1 N N N -17.210 8.968 -21.269 1.087 -6.516 2.103 H29 HOV 85 HOV H30 H30 H 0 1 N N N -15.846 8.835 -23.316 -1.093 -5.429 1.746 H30 HOV 86 HOV H31 H31 H 0 1 N N N -13.572 7.908 -23.228 -1.263 -3.463 0.273 H31 HOV 87 # 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 HOV C C1 SING N N 1 HOV N C9 SING N N 2 HOV N C10 SING N N 3 HOV O C1 SING N N 4 HOV O C2 SING N N 5 HOV N1 C5 SING N N 6 HOV N1 C11 SING N N 7 HOV O1 C2 DOUB N N 8 HOV C2 C3 SING N N 9 HOV N2 C12 SING N N 10 HOV N2 C15 SING N N 11 HOV N2 C16 SING N N 12 HOV O2 C10 DOUB N N 13 HOV C3 C4 SING N N 14 HOV N3 C17 SING N N 15 HOV N3 C21 SING N N 16 HOV O3 C11 DOUB N N 17 HOV C4 C5 SING N N 18 HOV N4 O6 SING Y N 19 HOV N4 C22 DOUB Y N 20 HOV O4 C16 DOUB N N 21 HOV C5 C6 SING N N 22 HOV O5 C21 DOUB N N 23 HOV C6 C7 SING N N 24 HOV O6 C24 SING Y N 25 HOV C7 C8 SING N N 26 HOV C7 C10 SING N N 27 HOV C8 C9 SING N N 28 HOV C11 C12 SING N N 29 HOV C12 C13 SING N N 30 HOV C13 C14 SING N N 31 HOV C13 C26 SING N N 32 HOV C14 C15 SING N N 33 HOV C16 C17 SING N N 34 HOV C17 C18 SING N N 35 HOV C18 C19 SING N N 36 HOV C18 C20 SING N N 37 HOV C21 C22 SING N N 38 HOV C22 C23 SING Y N 39 HOV C23 C24 DOUB Y N 40 HOV C24 C25 SING N N 41 HOV C26 C27 DOUB Y N 42 HOV C26 C31 SING Y N 43 HOV C27 C28 SING Y N 44 HOV C28 C29 DOUB Y N 45 HOV C29 C30 SING Y N 46 HOV C30 C31 DOUB Y N 47 HOV C H SING N N 48 HOV C HA SING N N 49 HOV C HB SING N N 50 HOV N HN SING N N 51 HOV C1 H1 SING N N 52 HOV C1 H1A SING N N 53 HOV N1 HN1 SING N N 54 HOV C3 H3 SING N N 55 HOV C3 H3A SING N N 56 HOV N3 HN3 SING N N 57 HOV C4 H4 SING N N 58 HOV C4 H4A SING N N 59 HOV C5 H5 SING N N 60 HOV C6 H6 SING N N 61 HOV C6 H6A SING N N 62 HOV C7 H7 SING N N 63 HOV C8 H8 SING N N 64 HOV C8 H8A SING N N 65 HOV C9 H9 SING N N 66 HOV C9 H9A SING N N 67 HOV C12 H12 SING N N 68 HOV C13 H13 SING N N 69 HOV C14 H14 SING N N 70 HOV C14 H14A SING N N 71 HOV C15 H15 SING N N 72 HOV C15 H15A SING N N 73 HOV C17 H17 SING N N 74 HOV C18 H18 SING N N 75 HOV C19 H19 SING N N 76 HOV C19 H19A SING N N 77 HOV C19 H19B SING N N 78 HOV C20 H20 SING N N 79 HOV C20 H20A SING N N 80 HOV C20 H20B SING N N 81 HOV C23 H23 SING N N 82 HOV C25 H25 SING N N 83 HOV C25 H25A SING N N 84 HOV C25 H25B SING N N 85 HOV C27 H27 SING N N 86 HOV C28 H28 SING N N 87 HOV C29 H29 SING N N 88 HOV C30 H30 SING N N 89 HOV C31 H31 SING N N 90 # 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 HOV SMILES ACDLabs 12.01 "CCOC(=O)CCC(NC(=O)C1N(CCC1c2ccccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4CCNC4=O" HOV InChI InChI 1.03 "InChI=1S/C32H43N5O7/c1-5-43-26(38)12-11-23(18-22-13-15-33-29(22)39)34-31(41)28-24(21-9-7-6-8-10-21)14-16-37(28)32(42)27(19(2)3)35-30(40)25-17-20(4)44-36-25/h6-10,17,19,22-24,27-28H,5,11-16,18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/t22-,23+,24+,27-,28-/m0/s1" HOV InChIKey InChI 1.03 CVLPPZUDRJEOCI-RTOJZCGHSA-N HOV SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4" HOV SMILES CACTVS 3.385 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH](CCN2C(=O)[CH](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4" HOV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C)c4ccccc4" HOV SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C2C(CCN2C(=O)C(C(C)C)NC(=O)c3cc(on3)C)c4ccccc4" # 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 HOV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(3R)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-3-phenyl-L-prolinamide" HOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl (4R)-4-[[(2S,3R)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-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 HOV "Create component" 2016-02-25 EBI HOV "Initial release" 2016-06-22 RCSB #