data_WE0 # _chem_comp.id WE0 _chem_comp.name "(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-12-15 _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 525.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WE0 _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 5MMV _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 WE0 C5 C1 C 0 1 N N N -31.803 5.577 -15.505 -1.283 -3.101 -2.032 C5 WE0 1 WE0 C6 C2 C 0 1 N N N -32.689 5.890 -13.149 -3.400 -1.867 -1.503 C6 WE0 2 WE0 C7 C3 C 0 1 N N S -31.258 6.262 -12.683 -2.569 -0.678 -0.997 C7 WE0 3 WE0 C8 C4 C 0 1 N N N -32.806 6.319 -14.614 -2.613 -2.598 -2.594 C8 WE0 4 WE0 C10 C5 C 0 1 N N N -28.943 5.914 -13.455 -0.348 -0.455 0.064 C10 WE0 5 WE0 C13 C6 C 0 1 N N N -27.610 3.756 -13.873 0.678 -1.176 2.203 C13 WE0 6 WE0 C15 C7 C 0 1 N N N -26.274 6.478 -15.632 3.275 -0.809 0.389 C15 WE0 7 WE0 C20 C8 C 0 1 Y N N -24.232 7.579 -16.564 5.720 -0.551 0.090 C20 WE0 8 WE0 C21 C9 C 0 1 Y N N -24.163 9.361 -14.428 5.373 2.181 -0.446 C21 WE0 9 WE0 C22 C10 C 0 1 Y N N -25.152 8.424 -14.514 4.300 1.395 -0.174 C22 WE0 10 WE0 C24 C11 C 0 1 Y N N -23.193 8.540 -16.512 6.840 0.246 -0.189 C24 WE0 11 WE0 C26 C12 C 0 1 Y N N -21.212 9.590 -17.439 9.202 0.499 -0.481 C26 WE0 12 WE0 C28 C13 C 0 1 Y N N -22.117 10.418 -15.376 7.791 2.420 -0.739 C28 WE0 13 WE0 C1 C14 C 0 1 N N N -31.689 3.676 -13.865 -2.326 -3.343 0.215 C1 WE0 14 WE0 C2 C15 C 0 1 N N N -30.882 4.749 -14.609 -1.165 -2.704 -0.555 C2 WE0 15 WE0 C3 C16 C 0 1 N N N -32.804 4.363 -13.067 -3.655 -2.827 -0.338 C3 WE0 16 WE0 N4 N1 N 0 1 N N N -30.273 5.662 -13.609 -1.309 -1.237 -0.468 N4 WE0 17 WE0 O9 O1 O 0 1 N N N -33.742 6.505 -12.391 -4.646 -1.397 -2.021 O9 WE0 18 WE0 C11 C17 C 0 1 N N S -27.925 5.197 -14.352 0.872 -1.080 0.688 C11 WE0 19 WE0 O12 O2 O 0 1 N N N -28.541 6.698 -12.610 -0.466 0.752 0.040 O12 WE0 20 WE0 N14 N2 N 0 1 N N N -26.740 6.035 -14.453 2.047 -0.254 0.397 N14 WE0 21 WE0 C16 C18 C 0 1 Y N N -25.195 7.516 -15.581 4.460 0.024 0.096 C16 WE0 22 WE0 O17 O3 O 0 1 N N N -26.703 6.061 -16.704 3.409 -1.994 0.624 O17 WE0 23 WE0 C18 C19 C 0 1 N N N -26.987 3.685 -12.481 -0.497 -2.106 2.508 C18 WE0 24 WE0 C19 C20 C 0 1 N N N -26.755 2.994 -14.876 1.950 -1.734 2.845 C19 WE0 25 WE0 C23 C21 C 0 1 Y N N -23.153 9.451 -15.419 6.666 1.627 -0.460 C23 WE0 26 WE0 C25 C22 C 0 1 Y N N -22.194 8.638 -17.517 8.136 -0.302 -0.206 C25 WE0 27 WE0 C27 C23 C 0 1 Y N N -21.173 10.479 -16.370 9.030 1.856 -0.747 C27 WE0 28 WE0 C29 C24 C 0 1 N N N -31.003 5.893 -11.216 -3.313 0.043 0.097 C29 WE0 29 WE0 O30 O4 O 0 1 N N N -30.550 4.800 -10.883 -3.030 -0.160 1.259 O30 WE0 30 WE0 N31 N3 N 0 1 N N N -31.339 6.855 -10.349 -4.293 0.913 -0.215 N31 WE0 31 WE0 C32 C25 C 0 1 N N S -31.342 6.705 -8.896 -5.017 1.615 0.848 C32 WE0 32 WE0 C33 C26 C 0 1 N N N -30.241 7.565 -8.277 -5.586 2.925 0.300 C33 WE0 33 WE0 C34 C27 C 0 1 N N N -29.694 6.978 -6.977 -4.453 3.842 -0.084 C34 WE0 34 WE0 O35 O5 O 0 1 N N N -29.459 5.755 -6.945 -3.309 3.485 0.065 O35 WE0 35 WE0 C36 C28 C 0 1 N N N -32.727 7.019 -8.348 -6.161 0.733 1.353 C36 WE0 36 WE0 O37 O6 O 0 1 N N N -29.504 7.749 -6.013 -4.717 5.057 -0.592 O37 WE0 37 WE0 O38 O7 O 0 1 N N N -32.872 6.629 -6.978 -7.115 0.546 0.306 O38 WE0 38 WE0 H1 H1 H 0 1 N N N -32.341 4.914 -16.198 -1.239 -4.187 -2.120 H1 WE0 39 WE0 H2 H2 H 0 1 N N N -31.208 6.303 -16.079 -0.460 -2.658 -2.593 H2 WE0 40 WE0 H3 H3 H 0 1 N N N -31.170 7.356 -12.762 -2.358 0.006 -1.819 H3 WE0 41 WE0 H4 H4 H 0 1 N N N -32.614 7.400 -14.685 -2.420 -1.913 -3.420 H4 WE0 42 WE0 H5 H5 H 0 1 N N N -33.825 6.103 -14.968 -3.196 -3.444 -2.955 H5 WE0 43 WE0 H6 H6 H 0 1 N N N -28.574 3.230 -13.815 0.472 -0.185 2.606 H6 WE0 44 WE0 H7 H7 H 0 1 N N N -24.270 6.883 -17.389 5.839 -1.605 0.293 H7 WE0 45 WE0 H8 H8 H 0 1 N N N -24.150 10.045 -13.592 5.233 3.232 -0.652 H8 WE0 46 WE0 H9 H9 H 0 1 N N N -25.913 8.382 -13.749 3.310 1.828 -0.165 H9 WE0 47 WE0 H10 H10 H 0 1 N N N -20.462 9.651 -18.214 10.196 0.076 -0.493 H10 WE0 48 WE0 H11 H11 H 0 1 N N N -22.070 11.114 -14.552 7.674 3.474 -0.948 H11 WE0 49 WE0 H12 H12 H 0 1 N N N -32.130 2.976 -14.590 -2.283 -4.426 0.103 H12 WE0 50 WE0 H13 H13 H 0 1 N N N -31.028 3.126 -13.179 -2.248 -3.083 1.271 H13 WE0 51 WE0 H14 H14 H 0 1 N N N -30.101 4.271 -15.218 -0.209 -3.029 -0.145 H14 WE0 52 WE0 H15 H15 H 0 1 N N N -33.778 4.055 -13.474 -4.197 -2.303 0.450 H15 WE0 53 WE0 H16 H16 H 0 1 N N N -32.733 4.054 -12.014 -4.253 -3.669 -0.688 H16 WE0 54 WE0 H17 H17 H 0 1 N N N -33.673 6.241 -11.481 -5.223 -2.098 -2.353 H17 WE0 55 WE0 H18 H18 H 0 1 N N N -28.374 5.114 -15.353 1.020 -2.079 0.277 H18 WE0 56 WE0 H19 H19 H 0 1 N N N -26.256 6.290 -13.616 1.941 0.692 0.210 H19 WE0 57 WE0 H20 H20 H 0 1 N N N -27.616 4.239 -11.769 -0.342 -3.064 2.012 H20 WE0 58 WE0 H21 H21 H 0 1 N N N -26.915 2.634 -12.165 -0.567 -2.262 3.585 H21 WE0 59 WE0 H22 H22 H 0 1 N N N -25.981 4.130 -12.506 -1.421 -1.655 2.146 H22 WE0 60 WE0 H23 H23 H 0 1 N N N -26.558 1.981 -14.495 2.157 -2.725 2.442 H23 WE0 61 WE0 H24 H24 H 0 1 N N N -27.288 2.928 -15.836 2.788 -1.071 2.628 H24 WE0 62 WE0 H25 H25 H 0 1 N N N -25.802 3.523 -15.022 1.812 -1.802 3.924 H25 WE0 63 WE0 H26 H26 H 0 1 N N N -22.209 7.954 -18.353 8.284 -1.352 -0.001 H26 WE0 64 WE0 H27 H27 H 0 1 N N N -20.393 11.224 -16.322 9.892 2.469 -0.963 H27 WE0 65 WE0 H28 H28 H 0 1 N N N -31.608 7.742 -10.723 -4.520 1.076 -1.145 H28 WE0 66 WE0 H29 H29 H 0 1 N N N -31.118 5.655 -8.655 -4.334 1.831 1.670 H29 WE0 67 WE0 H30 H30 H 0 1 N N N -29.415 7.652 -8.998 -6.198 2.716 -0.578 H30 WE0 68 WE0 H31 H31 H 0 1 N N N -30.651 8.564 -8.067 -6.198 3.403 1.064 H31 WE0 69 WE0 H32 H32 H 0 1 N N N -32.901 8.102 -8.428 -5.765 -0.234 1.661 H32 WE0 70 WE0 H33 H33 H 0 1 N N N -33.475 6.482 -8.949 -6.643 1.216 2.203 H33 WE0 71 WE0 H34 H34 H 0 1 N N N -29.161 7.257 -5.276 -3.958 5.609 -0.824 H34 WE0 72 WE0 H35 H35 H 0 1 N N N -33.748 6.843 -6.678 -7.870 -0.004 0.556 H35 WE0 73 # 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 WE0 C25 C26 DOUB Y N 1 WE0 C25 C24 SING Y N 2 WE0 C26 C27 SING Y N 3 WE0 O17 C15 DOUB N N 4 WE0 C20 C24 DOUB Y N 5 WE0 C20 C16 SING Y N 6 WE0 C24 C23 SING Y N 7 WE0 C27 C28 DOUB Y N 8 WE0 C15 C16 SING N N 9 WE0 C15 N14 SING N N 10 WE0 C16 C22 DOUB Y N 11 WE0 C5 C8 SING N N 12 WE0 C5 C2 SING N N 13 WE0 C23 C28 SING Y N 14 WE0 C23 C21 DOUB Y N 15 WE0 C19 C13 SING N N 16 WE0 C8 C6 SING N N 17 WE0 C2 C1 SING N N 18 WE0 C2 N4 SING N N 19 WE0 C22 C21 SING Y N 20 WE0 N14 C11 SING N N 21 WE0 C11 C13 SING N N 22 WE0 C11 C10 SING N N 23 WE0 C13 C18 SING N N 24 WE0 C1 C3 SING N N 25 WE0 N4 C10 SING N N 26 WE0 N4 C7 SING N N 27 WE0 C10 O12 DOUB N N 28 WE0 C6 C3 SING N N 29 WE0 C6 C7 SING N N 30 WE0 C6 O9 SING N N 31 WE0 C7 C29 SING N N 32 WE0 C29 O30 DOUB N N 33 WE0 C29 N31 SING N N 34 WE0 N31 C32 SING N N 35 WE0 C32 C36 SING N N 36 WE0 C32 C33 SING N N 37 WE0 C36 O38 SING N N 38 WE0 C33 C34 SING N N 39 WE0 C34 O35 DOUB N N 40 WE0 C34 O37 SING N N 41 WE0 C5 H1 SING N N 42 WE0 C5 H2 SING N N 43 WE0 C7 H3 SING N N 44 WE0 C8 H4 SING N N 45 WE0 C8 H5 SING N N 46 WE0 C13 H6 SING N N 47 WE0 C20 H7 SING N N 48 WE0 C21 H8 SING N N 49 WE0 C22 H9 SING N N 50 WE0 C26 H10 SING N N 51 WE0 C28 H11 SING N N 52 WE0 C1 H12 SING N N 53 WE0 C1 H13 SING N N 54 WE0 C2 H14 SING N N 55 WE0 C3 H15 SING N N 56 WE0 C3 H16 SING N N 57 WE0 O9 H17 SING N N 58 WE0 C11 H18 SING N N 59 WE0 N14 H19 SING N N 60 WE0 C18 H20 SING N N 61 WE0 C18 H21 SING N N 62 WE0 C18 H22 SING N N 63 WE0 C19 H23 SING N N 64 WE0 C19 H24 SING N N 65 WE0 C19 H25 SING N N 66 WE0 C25 H26 SING N N 67 WE0 C27 H27 SING N N 68 WE0 N31 H28 SING N N 69 WE0 C32 H29 SING N N 70 WE0 C33 H30 SING N N 71 WE0 C33 H31 SING N N 72 WE0 C36 H32 SING N N 73 WE0 C36 H33 SING N N 74 WE0 O37 H34 SING N N 75 WE0 O38 H35 SING N N 76 # 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 WE0 InChI InChI 1.03 "InChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1" WE0 InChIKey InChI 1.03 UFOBHSQYOCPSRI-ACWQFCSSSA-N WE0 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(O)=O" WE0 SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O" WE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@@H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3" WE0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO)(CC2)O)NC(=O)c3ccc4ccccc4c3" # 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 WE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic 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 WE0 "Create component" 2016-12-12 EBI WE0 "Initial release" 2017-12-20 RCSB #