data_AE0 # _chem_comp.id AE0 _chem_comp.name "ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-30 _chem_comp.pdbx_modified_date 2019-09-06 _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 530.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AE0 _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 6ILQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 AE0 C10 C1 C 0 1 N N N -24.888 -19.509 5.493 -5.447 -1.632 -0.504 C10 AE0 1 AE0 C13 C2 C 0 1 N N N -24.995 -21.314 3.993 -7.405 -2.531 -1.524 C13 AE0 2 AE0 C15 C3 C 0 1 N N N -24.002 -17.719 7.917 -2.351 -0.560 -0.595 C15 AE0 3 AE0 C20 C4 C 0 1 Y N N -23.315 -14.615 8.888 0.907 -1.513 -0.889 C20 AE0 4 AE0 C21 C5 C 0 1 Y N N -23.241 -13.233 8.812 1.996 -2.059 -0.241 C21 AE0 5 AE0 C22 C6 C 0 1 Y N N -22.062 -12.587 9.139 2.957 -1.223 0.326 C22 AE0 6 AE0 C24 C7 C 0 1 Y N N -21.041 -14.684 9.652 1.716 0.695 -0.413 C24 AE0 7 AE0 C26 C8 C 0 1 Y N N -21.230 -10.491 10.128 3.951 -2.785 1.993 C26 AE0 8 AE0 C28 C9 C 0 1 Y N N -21.498 -8.341 9.130 6.324 -2.896 2.328 C28 AE0 9 AE0 C01 C10 C 0 1 N N N -22.453 -20.528 13.893 -1.150 6.469 0.997 C01 AE0 10 AE0 C02 C11 C 0 1 N N N -22.798 -19.054 13.672 -0.583 5.268 0.237 C02 AE0 11 AE0 C03 C12 C 0 1 N N N -23.971 -18.864 12.713 -1.490 4.055 0.450 C03 AE0 12 AE0 C04 C13 C 0 1 N N N -23.817 -17.618 11.849 -0.922 2.854 -0.310 C04 AE0 13 AE0 C05 C14 C 0 1 N N N -24.331 -17.879 10.442 -1.816 1.659 -0.101 C05 AE0 14 AE0 C07 C15 C 0 1 N N N -26.128 -18.792 8.903 -3.643 0.721 0.946 C07 AE0 15 AE0 C08 C16 C 0 1 N N N -25.311 -18.387 7.731 -3.438 -0.460 0.299 C08 AE0 16 AE0 C09 C17 C 0 1 N N N -25.821 -18.648 6.325 -4.353 -1.634 0.532 C09 AE0 17 AE0 C14 C18 C 0 1 N N N -26.132 -22.285 3.672 -8.373 -3.703 -1.354 C14 AE0 18 AE0 C18 C19 C 0 1 N N N -22.231 -16.843 9.429 -0.421 0.450 -1.692 C18 AE0 19 AE0 C19 C20 C 0 1 Y N N -22.212 -15.328 9.315 0.768 -0.140 -0.977 C19 AE0 20 AE0 C23 C21 C 0 1 Y N N -20.971 -13.313 9.570 2.812 0.160 0.233 C23 AE0 21 AE0 C25 C22 C 0 1 Y N N -21.907 -11.075 9.072 4.129 -1.803 1.023 C25 AE0 22 AE0 C27 C23 C 0 1 Y N N -21.020 -9.128 10.166 5.045 -3.323 2.641 C27 AE0 23 AE0 C29 C24 C 0 1 Y N N -22.174 -8.921 8.067 6.520 -1.920 1.372 C29 AE0 24 AE0 C30 C25 C 0 1 Y N N -22.394 -10.290 8.019 5.427 -1.366 0.709 C30 AE0 25 AE0 C31 C26 C 0 1 N N N -23.108 -10.855 6.767 5.631 -0.319 -0.316 C31 AE0 26 AE0 C34 C27 C 0 1 N N N -23.571 -12.225 4.914 6.515 1.128 -1.665 C34 AE0 27 AE0 C37 C28 C 0 1 N N N -27.461 -19.478 8.640 -4.794 0.864 1.907 C37 AE0 28 AE0 C38 C29 C 0 1 N N N -28.439 -19.200 9.775 -4.268 1.321 3.269 C38 AE0 29 AE0 C39 C30 C 0 1 N N N -27.235 -20.979 8.490 -5.782 1.902 1.368 C39 AE0 30 AE0 N06 N1 N 0 1 N N N -25.643 -18.547 10.257 -2.822 1.752 0.726 N06 AE0 31 AE0 N17 N2 N 0 1 N N N -23.528 -17.462 9.257 -1.559 0.519 -0.772 N17 AE0 32 AE0 N32 N3 N 0 1 N N N -24.229 -10.302 6.045 4.706 0.280 -1.006 N32 AE0 33 AE0 N36 N4 N 0 1 N N N -22.703 -12.025 6.052 6.847 0.217 -0.720 N36 AE0 34 AE0 O11 O1 O 0 1 N N N -23.933 -19.008 5.001 -5.480 -0.766 -1.346 O11 AE0 35 AE0 O12 O2 O 0 1 N N N -25.164 -20.868 5.307 -6.381 -2.596 -0.496 O12 AE0 36 AE0 O16 O3 O 0 1 N N N -23.368 -17.398 6.972 -2.129 -1.601 -1.191 O16 AE0 37 AE0 O33 O4 O 0 1 N N N -24.510 -11.155 4.916 5.177 1.092 -1.769 O33 AE0 38 AE0 O35 O5 O 0 1 N N N -23.511 -13.122 4.137 7.277 1.837 -2.294 O35 AE0 39 AE0 H1 H1 H 0 1 N N N -24.027 -21.827 3.895 -6.937 -2.586 -2.507 H1 AE0 40 AE0 H2 H2 H 0 1 N N N -25.028 -20.459 3.302 -7.951 -1.592 -1.433 H2 AE0 41 AE0 H3 H3 H 0 1 N N N -24.225 -15.129 8.616 0.164 -2.160 -1.332 H3 AE0 42 AE0 H4 H4 H 0 1 N N N -24.102 -12.662 8.498 2.103 -3.132 -0.172 H4 AE0 43 AE0 H5 H5 H 0 1 N N N -20.183 -15.253 9.979 1.602 1.766 -0.485 H5 AE0 44 AE0 H6 H6 H 0 1 N N N -20.861 -11.110 10.933 2.956 -3.123 2.243 H6 AE0 45 AE0 H7 H7 H 0 1 N N N -21.343 -7.272 9.151 7.174 -3.323 2.841 H7 AE0 46 AE0 H8 H8 H 0 1 N N N -21.605 -20.606 14.589 -0.504 7.333 0.846 H8 AE0 47 AE0 H9 H9 H 0 1 N N N -23.324 -21.049 14.317 -2.150 6.694 0.627 H9 AE0 48 AE0 H10 H10 H 0 1 N N N -22.182 -20.989 12.932 -1.201 6.235 2.060 H10 AE0 49 AE0 H11 H11 H 0 1 N N N -21.916 -18.544 13.256 -0.532 5.502 -0.826 H11 AE0 50 AE0 H12 H12 H 0 1 N N N -23.059 -18.604 14.641 0.417 5.043 0.608 H12 AE0 51 AE0 H13 H13 H 0 1 N N N -24.897 -18.775 13.300 -1.541 3.821 1.513 H13 AE0 52 AE0 H14 H14 H 0 1 N N N -24.037 -19.744 12.056 -2.490 4.280 0.079 H14 AE0 53 AE0 H15 H15 H 0 1 N N N -22.754 -17.340 11.800 -0.872 3.088 -1.374 H15 AE0 54 AE0 H16 H16 H 0 1 N N N -24.391 -16.794 12.297 0.078 2.629 0.060 H16 AE0 55 AE0 H19 H19 H 0 1 N N N -25.949 -17.681 5.816 -4.794 -1.559 1.526 H19 AE0 56 AE0 H20 H20 H 0 1 N N N -26.794 -19.157 6.396 -3.782 -2.560 0.456 H20 AE0 57 AE0 H21 H21 H 0 1 N N N -26.022 -22.651 2.641 -7.826 -4.642 -1.444 H21 AE0 58 AE0 H22 H22 H 0 1 N N N -26.096 -23.135 4.369 -8.841 -3.648 -0.371 H22 AE0 59 AE0 H23 H23 H 0 1 N N N -27.097 -21.767 3.776 -9.141 -3.654 -2.126 H23 AE0 60 AE0 H24 H24 H 0 1 N N N -21.856 -17.113 10.427 -0.174 1.453 -2.040 H24 AE0 61 AE0 H25 H25 H 0 1 N N N -21.556 -17.250 8.661 -0.680 -0.177 -2.544 H25 AE0 62 AE0 H26 H26 H 0 1 N N N -20.059 -12.803 9.844 3.554 0.812 0.670 H26 AE0 63 AE0 H27 H27 H 0 1 N N N -20.490 -8.680 10.993 4.903 -4.082 3.396 H27 AE0 64 AE0 H28 H28 H 0 1 N N N -22.535 -8.297 7.263 7.521 -1.591 1.133 H28 AE0 65 AE0 H29 H29 H 0 1 N N N -27.884 -19.087 7.703 -5.299 -0.096 2.015 H29 AE0 66 AE0 H30 H30 H 0 1 N N N -28.592 -18.115 9.871 -3.763 2.281 3.161 H30 AE0 67 AE0 H31 H31 H 0 1 N N N -29.401 -19.688 9.558 -5.101 1.424 3.964 H31 AE0 68 AE0 H32 H32 H 0 1 N N N -28.031 -19.597 10.716 -3.564 0.582 3.653 H32 AE0 69 AE0 H33 H33 H 0 1 N N N -28.197 -21.478 8.300 -5.278 2.862 1.260 H33 AE0 70 AE0 H34 H34 H 0 1 N N N -26.553 -21.165 7.647 -6.157 1.577 0.398 H34 AE0 71 AE0 H35 H35 H 0 1 N N N -26.792 -21.377 9.415 -6.615 2.005 2.064 H35 AE0 72 AE0 H17 H17 H 0 1 N N N -21.935 -12.615 6.302 7.733 -0.012 -0.399 H17 AE0 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 AE0 C14 C13 SING N N 1 AE0 C13 O12 SING N N 2 AE0 O35 C34 DOUB N N 3 AE0 C34 O33 SING N N 4 AE0 C34 N36 SING N N 5 AE0 O33 N32 SING N N 6 AE0 O11 C10 DOUB N N 7 AE0 O12 C10 SING N N 8 AE0 C10 C09 SING N N 9 AE0 N32 C31 DOUB N N 10 AE0 N36 C31 SING N N 11 AE0 C09 C08 SING N N 12 AE0 C31 C30 SING N N 13 AE0 O16 C15 DOUB N N 14 AE0 C08 C15 SING N N 15 AE0 C08 C07 DOUB N N 16 AE0 C15 N17 SING N N 17 AE0 C30 C29 DOUB Y N 18 AE0 C30 C25 SING Y N 19 AE0 C29 C28 SING Y N 20 AE0 C39 C37 SING N N 21 AE0 C37 C07 SING N N 22 AE0 C37 C38 SING N N 23 AE0 C21 C20 DOUB Y N 24 AE0 C21 C22 SING Y N 25 AE0 C20 C19 SING Y N 26 AE0 C07 N06 SING N N 27 AE0 C25 C22 SING N N 28 AE0 C25 C26 DOUB Y N 29 AE0 C28 C27 DOUB Y N 30 AE0 C22 C23 DOUB Y N 31 AE0 N17 C18 SING N N 32 AE0 N17 C05 SING N N 33 AE0 C19 C18 SING N N 34 AE0 C19 C24 DOUB Y N 35 AE0 C23 C24 SING Y N 36 AE0 C26 C27 SING Y N 37 AE0 N06 C05 DOUB N N 38 AE0 C05 C04 SING N N 39 AE0 C04 C03 SING N N 40 AE0 C03 C02 SING N N 41 AE0 C02 C01 SING N N 42 AE0 C13 H1 SING N N 43 AE0 C13 H2 SING N N 44 AE0 C20 H3 SING N N 45 AE0 C21 H4 SING N N 46 AE0 C24 H5 SING N N 47 AE0 C26 H6 SING N N 48 AE0 C28 H7 SING N N 49 AE0 C01 H8 SING N N 50 AE0 C01 H9 SING N N 51 AE0 C01 H10 SING N N 52 AE0 C02 H11 SING N N 53 AE0 C02 H12 SING N N 54 AE0 C03 H13 SING N N 55 AE0 C03 H14 SING N N 56 AE0 C04 H15 SING N N 57 AE0 C04 H16 SING N N 58 AE0 C09 H19 SING N N 59 AE0 C09 H20 SING N N 60 AE0 C14 H21 SING N N 61 AE0 C14 H22 SING N N 62 AE0 C14 H23 SING N N 63 AE0 C18 H24 SING N N 64 AE0 C18 H25 SING N N 65 AE0 C23 H26 SING N N 66 AE0 C27 H27 SING N N 67 AE0 C29 H28 SING N N 68 AE0 C37 H29 SING N N 69 AE0 C38 H30 SING N N 70 AE0 C38 H31 SING N N 71 AE0 C38 H32 SING N N 72 AE0 C39 H33 SING N N 73 AE0 C39 H34 SING N N 74 AE0 C39 H35 SING N N 75 AE0 N36 H17 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 AE0 SMILES ACDLabs 12.01 "C(CC=1C(N(C(CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=NOC(N4)=O)=O)(=O)OCC" AE0 InChI InChI 1.03 "InChI=1S/C30H34N4O5/c1-5-7-12-25-31-27(19(3)4)24(17-26(35)38-6-2)29(36)34(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)28-32-30(37)39-33-28/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3,(H,32,33,37)" AE0 InChIKey InChI 1.03 AGTBDYUKVYUOHD-UHFFFAOYSA-N AE0 SMILES_CANONICAL CACTVS 3.385 "CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C" AE0 SMILES CACTVS 3.385 "CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C" AE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C" AE0 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C" # # 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 AE0 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate" AE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[2-butyl-6-oxidanylidene-1-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-yl-pyrimidin-5-yl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AE0 "Create component" 2018-10-30 PDBJ AE0 "Initial release" 2019-09-11 RCSB ##