data_HV1 # _chem_comp.id HV1 _chem_comp.name "METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE " _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H43 Br N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-02 _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 723.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HV1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 HV1 C4 C4 C 0 1 N N N 13.678 24.335 4.970 -2.621 0.911 -6.697 C4 HV1 1 HV1 C14 C14 C 0 1 N N N 13.795 23.828 6.418 -3.981 0.535 -6.089 C14 HV1 2 HV1 N1 N1 N 0 1 N N N 11.283 23.687 4.521 -0.186 0.475 -6.602 N1 HV1 3 HV1 N2 N2 N 0 1 N N N 10.722 24.746 5.070 0.020 1.430 -7.578 N2 HV1 4 HV1 N3 N3 N 0 1 N N N 8.052 25.858 6.323 0.101 4.996 -8.081 N3 HV1 5 HV1 O50 O50 O 0 1 N N N 13.147 22.801 3.369 -1.607 -0.687 -5.214 O50 HV1 6 HV1 C25 C25 C 0 1 N N N 12.640 23.562 4.227 -1.435 0.168 -6.085 C25 HV1 7 HV1 C42 C42 C 0 1 N N N 10.050 24.535 6.214 0.244 2.746 -7.213 C42 HV1 8 HV1 C36 C36 C 0 1 N N N 5.276 27.469 5.916 -2.672 7.238 -8.135 C36 HV1 9 HV1 O37 O37 O 0 1 N N N 6.219 26.585 5.281 -1.363 6.691 -7.940 O37 HV1 10 HV1 C38 C38 C 0 1 N N N 7.598 26.800 5.499 -1.198 5.390 -8.324 C38 HV1 11 HV1 O39 O39 O 0 1 N N N 8.243 27.718 4.993 -2.080 4.691 -8.811 O39 HV1 12 HV1 C41 C41 C 0 1 N N N 9.461 25.777 6.763 0.606 3.675 -8.375 C41 HV1 13 HV1 C35 C35 C 0 1 N N N 9.388 25.932 8.351 2.119 3.674 -8.751 C35 HV1 14 HV1 C47 C47 C 0 1 N N N 8.549 24.860 9.098 2.368 4.619 -9.945 C47 HV1 15 HV1 C46 C46 C 0 1 N N N 10.808 25.886 8.891 3.027 4.115 -7.587 C46 HV1 16 HV1 C45 C45 C 0 1 N N N 8.762 27.296 8.769 2.541 2.253 -9.186 C45 HV1 17 HV1 O44 O44 O 0 1 N N N 9.961 23.397 6.718 0.275 3.150 -6.050 O44 HV1 18 HV1 C27 C27 C 0 1 N N N 10.669 23.174 3.259 1.038 -0.175 -6.173 C27 HV1 19 HV1 C28 C28 C 0 1 N N N 9.446 23.826 2.738 1.342 -1.396 -6.991 C28 HV1 20 HV1 C29 C29 C 0 1 N N N 8.154 23.390 3.100 0.849 -2.633 -6.591 C29 HV1 21 HV1 C30 C30 C 0 1 N N N 7.039 24.045 2.563 1.131 -3.767 -7.353 C30 HV1 22 HV1 C31 C31 C 0 1 N N N 7.245 25.117 1.676 1.904 -3.657 -8.508 C31 HV1 23 HV1 BR BR BR 0 0 N N N 5.882 26.105 0.842 2.286 -5.194 -9.540 BR HV1 24 HV1 C32 C32 C 0 1 N N N 8.565 25.517 1.347 2.395 -2.413 -8.903 C32 HV1 25 HV1 C33 C33 C 0 1 N N N 9.663 24.867 1.882 2.113 -1.278 -8.142 C33 HV1 26 HV1 C1 C1 C 0 1 N N N 14.937 22.786 6.608 -5.203 1.228 -6.741 C1 HV1 27 HV1 O22 O22 O 0 1 N N N 16.112 23.454 6.061 -5.168 0.978 -8.146 O22 HV1 28 HV1 C15 C15 C 0 1 N N N 15.081 22.665 8.139 -6.553 0.719 -6.174 C15 HV1 29 HV1 C16 C16 C 0 1 N N N 16.160 21.721 8.631 -6.765 -0.776 -6.252 C16 HV1 30 HV1 C17 C17 C 0 1 N N N 15.750 20.591 9.394 -7.366 -1.316 -7.376 C17 HV1 31 HV1 C18 C18 C 0 1 N N N 16.734 19.706 9.848 -7.561 -2.696 -7.448 C18 HV1 32 HV1 C19 C19 C 0 1 N N N 18.076 19.952 9.544 -7.153 -3.514 -6.395 C19 HV1 33 HV1 C20 C20 C 0 1 N N N 18.500 21.069 8.791 -6.549 -2.953 -5.270 C20 HV1 34 HV1 C21 C21 C 0 1 N N N 17.525 21.968 8.327 -6.353 -1.574 -5.198 C21 HV1 35 HV1 C2 C2 C 0 1 N N N 14.732 21.310 6.066 -5.142 2.761 -6.589 C2 HV1 36 HV1 O3 O3 O 0 1 N N N 13.797 20.531 6.302 -5.023 3.509 -7.560 O3 HV1 37 HV1 N4 N4 N 0 1 N N N 15.885 20.926 5.429 -5.234 3.203 -5.278 N4 HV1 38 HV1 C5 C5 C 0 1 N N N 16.078 19.482 5.011 -5.198 4.596 -4.935 C5 HV1 39 HV1 C6 C6 C 0 1 N N N 15.842 19.164 3.590 -5.907 4.945 -3.656 C6 HV1 40 HV1 C7 C7 C 0 1 N N N 14.858 19.688 2.632 -7.121 4.477 -3.178 C7 HV1 41 HV1 C8 C8 C 0 1 N N N 14.886 19.154 1.262 -7.606 4.993 -1.974 C8 HV1 42 HV1 C9 C9 C 0 1 N N N 15.877 18.130 0.888 -6.889 5.976 -1.275 C9 HV1 43 HV1 C10 C10 C 0 1 N N N 16.852 17.620 1.870 -5.676 6.458 -1.771 C10 HV1 44 HV1 C11 C11 C 0 1 N N N 16.810 18.160 3.227 -5.195 5.931 -2.958 C11 HV1 45 HV1 C12 C12 C 0 1 N N N 17.696 17.807 4.429 -3.945 6.320 -3.691 C12 HV1 46 HV1 C13 C13 C 0 1 N N N 17.511 19.022 5.379 -3.775 5.123 -4.644 C13 HV1 47 HV1 O14 O14 O 0 1 N N N 18.539 19.964 5.014 -2.999 4.118 -3.986 O14 HV1 48 HV1 H4C1 1H4C H 0 0 N N N 13.396 25.398 4.982 -2.486 1.993 -6.651 H4C1 HV1 49 HV1 H4C2 2H4C H 0 0 N N N 14.648 24.203 4.467 -2.629 0.639 -7.760 H4C2 HV1 50 HV1 H141 1H14 H 0 0 N N N 14.001 24.689 7.070 -3.952 0.771 -5.019 H141 HV1 51 HV1 H142 2H14 H 0 0 N N N 12.847 23.330 6.672 -4.094 -0.554 -6.168 H142 HV1 52 HV1 H2 H2 H 0 1 N N N 10.793 25.655 4.658 -0.022 1.112 -8.540 H2 HV1 53 HV1 H271 1H27 H 0 0 N N N 11.435 23.279 2.476 0.927 -0.438 -5.115 H271 HV1 54 HV1 H272 2H27 H 0 0 N N N 10.343 22.154 3.513 1.848 0.557 -6.243 H272 HV1 55 HV1 H3 H3 H 0 1 N N N 7.408 25.171 6.661 0.738 5.672 -7.673 H3 HV1 56 HV1 H41 H41 H 0 1 N N N 10.143 26.557 6.393 0.019 3.332 -9.237 H41 HV1 57 HV1 H361 1H36 H 0 0 N N N 5.615 27.694 6.938 -3.306 6.500 -8.632 H361 HV1 58 HV1 H362 2H36 H 0 0 N N N 5.204 28.403 5.339 -2.603 8.144 -8.743 H362 HV1 59 HV1 H363 3H36 H 0 0 N N N 4.289 26.985 5.956 -3.102 7.488 -7.162 H363 HV1 60 HV1 H471 1H47 H 0 0 N N N 8.351 24.014 8.424 2.184 5.665 -9.679 H471 HV1 61 HV1 H472 2H47 H 0 0 N N N 9.107 24.505 9.977 1.720 4.366 -10.791 H472 HV1 62 HV1 H473 3H47 H 0 0 N N N 7.595 25.302 9.422 3.406 4.553 -10.291 H473 HV1 63 HV1 H461 1H46 H 0 0 N N N 11.520 25.875 8.052 2.900 3.478 -6.706 H461 HV1 64 HV1 H462 2H46 H 0 0 N N N 10.991 26.773 9.516 4.084 4.061 -7.875 H462 HV1 65 HV1 H463 3H46 H 0 0 N N N 10.941 24.977 9.496 2.830 5.150 -7.290 H463 HV1 66 HV1 H451 1H45 H 0 0 N N N 8.614 27.314 9.859 3.583 2.236 -9.526 H451 HV1 67 HV1 H452 2H45 H 0 0 N N N 9.437 28.114 8.477 1.918 1.892 -10.011 H452 HV1 68 HV1 H453 3H45 H 0 0 N N N 7.792 27.424 8.266 2.459 1.536 -8.362 H453 HV1 69 HV1 H29 H29 H 0 1 N N N 8.027 22.562 3.782 0.246 -2.728 -5.692 H29 HV1 70 HV1 H33 H33 H 0 1 N N N 10.667 25.175 1.629 2.500 -0.313 -8.457 H33 HV1 71 HV1 H30 H30 H 0 1 N N N 6.039 23.733 2.825 0.740 -4.729 -7.031 H30 HV1 72 HV1 H32 H32 H 0 1 N N N 8.716 26.343 0.667 2.999 -2.309 -9.801 H32 HV1 73 HV1 H22 H22 H 0 1 N N N 15.990 23.599 5.130 -4.377 0.441 -8.309 H22 HV1 74 HV1 H151 1H15 H 0 0 N N N 15.319 23.667 8.527 -6.641 1.013 -5.118 H151 HV1 75 HV1 H152 2H15 H 0 0 N N N 14.129 22.248 8.499 -7.392 1.216 -6.678 H152 HV1 76 HV1 H17 H17 H 0 1 N N N 14.707 20.421 9.616 -7.687 -0.687 -8.201 H17 HV1 77 HV1 H21 H21 H 0 1 N N N 17.809 22.834 7.748 -5.882 -1.145 -4.317 H21 HV1 78 HV1 H18 H18 H 0 1 N N N 16.459 18.839 10.429 -8.032 -3.132 -8.324 H18 HV1 79 HV1 H19 H19 H 0 1 N N N 18.822 19.257 9.901 -7.305 -4.588 -6.451 H19 HV1 80 HV1 H20 H20 H 0 1 N N N 19.547 21.228 8.577 -6.231 -3.590 -4.450 H20 HV1 81 HV1 H4 H4 H 0 1 N N N 16.599 21.600 5.240 -5.374 2.536 -4.526 H4 HV1 82 HV1 H5 H5 H 0 1 N N N 15.295 18.941 5.563 -5.656 5.162 -5.755 H5 HV1 83 HV1 H13 H13 H 0 1 N N N 17.602 18.857 6.463 -3.237 5.393 -5.558 H13 HV1 84 HV1 H7 H7 H 0 1 N N N 14.139 20.439 2.924 -7.689 3.729 -3.721 H7 HV1 85 HV1 H8 H8 H 0 1 N N N 14.179 19.513 0.529 -8.553 4.637 -1.578 H8 HV1 86 HV1 H9 H9 H 0 1 N N N 15.890 17.747 -0.122 -7.287 6.371 -0.344 H9 HV1 87 HV1 H10 H10 H 0 1 N N N 17.577 16.868 1.594 -5.130 7.227 -1.236 H10 HV1 88 HV1 H121 1H12 H 0 0 N N N 17.376 16.869 4.906 -4.123 7.247 -4.246 H121 HV1 89 HV1 H122 2H12 H 0 0 N N N 18.747 17.638 4.151 -3.097 6.431 -3.009 H122 HV1 90 HV1 H14 H14 H 0 1 N N N 18.466 20.171 4.090 -2.085 4.245 -4.281 H14 HV1 91 # 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 HV1 C4 C14 SING N N 1 HV1 N1 N2 SING N N 2 HV1 C4 C25 SING N N 3 HV1 N1 C25 SING N N 4 HV1 O50 C25 DOUB N N 5 HV1 N2 C42 SING N N 6 HV1 C36 O37 SING N N 7 HV1 N3 C38 SING N N 8 HV1 O37 C38 SING N N 9 HV1 C38 O39 DOUB N N 10 HV1 N3 C41 SING N N 11 HV1 C42 C41 SING N N 12 HV1 C41 C35 SING N N 13 HV1 C35 C47 SING N N 14 HV1 C35 C46 SING N N 15 HV1 C35 C45 SING N N 16 HV1 C42 O44 DOUB N N 17 HV1 N1 C27 SING N N 18 HV1 C27 C28 SING N N 19 HV1 C28 C29 SING N N 20 HV1 C29 C30 DOUB N N 21 HV1 C30 C31 SING N N 22 HV1 C31 BR SING N N 23 HV1 C31 C32 DOUB N N 24 HV1 C28 C33 DOUB N N 25 HV1 C32 C33 SING N N 26 HV1 C14 C1 SING N N 27 HV1 C1 O22 SING N N 28 HV1 C1 C15 SING N N 29 HV1 C15 C16 SING N N 30 HV1 C16 C17 SING N N 31 HV1 C17 C18 DOUB N N 32 HV1 C18 C19 SING N N 33 HV1 C19 C20 DOUB N N 34 HV1 C16 C21 DOUB N N 35 HV1 C20 C21 SING N N 36 HV1 C1 C2 SING N N 37 HV1 C2 O3 DOUB N N 38 HV1 C2 N4 SING N N 39 HV1 N4 C5 SING N N 40 HV1 C5 C6 SING N N 41 HV1 C6 C7 SING N N 42 HV1 C7 C8 DOUB N N 43 HV1 C8 C9 SING N N 44 HV1 C9 C10 DOUB N N 45 HV1 C6 C11 DOUB N N 46 HV1 C10 C11 SING N N 47 HV1 C11 C12 SING N N 48 HV1 C5 C13 SING N N 49 HV1 C12 C13 SING N N 50 HV1 C13 O14 SING N N 51 HV1 C4 H4C1 SING N N 52 HV1 C4 H4C2 SING N N 53 HV1 C14 H141 SING N N 54 HV1 C14 H142 SING N N 55 HV1 N2 H2 SING N N 56 HV1 C27 H271 SING N N 57 HV1 C27 H272 SING N N 58 HV1 N3 H3 SING N N 59 HV1 C41 H41 SING N N 60 HV1 C36 H361 SING N N 61 HV1 C36 H362 SING N N 62 HV1 C36 H363 SING N N 63 HV1 C47 H471 SING N N 64 HV1 C47 H472 SING N N 65 HV1 C47 H473 SING N N 66 HV1 C46 H461 SING N N 67 HV1 C46 H462 SING N N 68 HV1 C46 H463 SING N N 69 HV1 C45 H451 SING N N 70 HV1 C45 H452 SING N N 71 HV1 C45 H453 SING N N 72 HV1 C29 H29 SING N N 73 HV1 C33 H33 SING N N 74 HV1 C30 H30 SING N N 75 HV1 C32 H32 SING N N 76 HV1 O22 H22 SING N N 77 HV1 C15 H151 SING N N 78 HV1 C15 H152 SING N N 79 HV1 C17 H17 SING N N 80 HV1 C21 H21 SING N N 81 HV1 C18 H18 SING N N 82 HV1 C19 H19 SING N N 83 HV1 C20 H20 SING N N 84 HV1 N4 H4 SING N N 85 HV1 C5 H5 SING N N 86 HV1 C13 H13 SING N N 87 HV1 C7 H7 SING N N 88 HV1 C8 H8 SING N N 89 HV1 C9 H9 SING N N 90 HV1 C10 H10 SING N N 91 HV1 C12 H121 SING N N 92 HV1 C12 H122 SING N N 93 HV1 O14 H14 SING N N 94 # 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 HV1 SMILES ACDLabs 10.04 "Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)C(=O)CCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4" HV1 SMILES_CANONICAL CACTVS 3.341 "COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C" HV1 SMILES CACTVS 3.341 "COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)(C)C" HV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@@H](C(=O)NN(Cc1ccc(cc1)Br)C(=O)CC[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC" HV1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)C(=O)CCC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC" HV1 InChI InChI 1.03 ;InChI=1S/C36H43BrN4O7/c1-35(2,3)31(39-34(46)48-4)32(44)40-41(22-24-14-16-26(37)17-15-24)29(43)18-19-36(47,21-23-10-6-5-7-11-23)33(45)38-30-27-13-9-8-12-25(27)20-28(30)42/h5-17,28,30-31,42,47H,18-22H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)/t28-,30+,31-,36-/m1/s1 ; HV1 InChIKey InChI 1.03 FPXYCCHKLAQWFU-AYZRFRAKSA-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 HV1 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentanoyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)" HV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentanoyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HV1 "Create component" 2007-04-02 EBI HV1 "Modify descriptor" 2011-06-04 RCSB #