data_A0L # _chem_comp.id A0L _chem_comp.name "2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H34 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _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 554.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0L _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 6ICJ _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 A0L C10 C1 C 0 1 Y N N -22.218 -15.239 9.372 -3.752 1.960 0.307 C10 A0L 1 A0L C15 C2 C 0 1 N N N -23.631 -11.892 8.693 -1.554 4.759 0.738 C15 A0L 2 A0L C17 C3 C 0 1 N N N -24.233 -11.899 7.276 -0.231 4.297 0.123 C17 A0L 3 A0L C22 C4 C 0 1 N N N -25.881 -18.952 12.425 -0.993 -1.798 -2.697 C22 A0L 4 A0L C24 C5 C 0 1 Y N N -25.665 -21.188 13.654 0.478 0.219 -2.531 C24 A0L 5 A0L C26 C6 C 0 1 Y N N -24.126 -22.939 13.030 2.670 0.091 -1.561 C26 A0L 6 A0L C28 C7 C 0 1 Y N N -24.238 -20.869 11.749 1.301 -1.877 -1.703 C28 A0L 7 A0L C01 C8 C 0 1 N N N -28.041 -22.307 8.083 -1.159 -6.921 1.518 C01 A0L 8 A0L C02 C9 C 0 1 N N N -28.617 -21.251 9.030 -0.821 -6.015 0.332 C02 A0L 9 A0L C03 C10 C 0 1 N N N -28.060 -19.875 8.676 -1.666 -4.741 0.407 C03 A0L 10 A0L C04 C11 C 0 1 N N N -27.731 -19.079 9.943 -1.328 -3.835 -0.779 C04 A0L 11 A0L C05 C12 C 0 1 N N N -26.300 -18.483 9.894 -2.159 -2.580 -0.706 C05 A0L 12 A0L C07 C13 C 0 1 N N N -24.474 -17.405 8.491 -3.790 -1.355 0.367 C07 A0L 13 A0L C08 C14 C 0 1 N N N -23.618 -17.341 9.699 -3.665 -0.348 -0.541 C08 A0L 14 A0L C09 C15 C 0 1 N N N -22.191 -16.756 9.621 -4.513 0.893 -0.436 C09 A0L 15 A0L C12 C16 C 0 1 Y N N -22.819 -13.188 8.974 -2.506 3.593 0.817 C12 A0L 16 A0L C16 C17 C 0 1 N N N -22.674 -10.707 8.799 -1.299 5.306 2.144 C16 A0L 17 A0L C18 C18 C 0 1 N N N -24.706 -11.810 9.764 -2.165 5.857 -0.134 C18 A0L 18 A0L C19 C19 C 0 1 N N N -24.102 -17.850 11.011 -2.721 -0.489 -1.580 C19 A0L 19 A0L C23 C20 C 0 1 Y N N -25.233 -20.380 12.605 0.299 -1.133 -2.299 C23 A0L 20 A0L C25 C21 C 0 1 Y N N -25.127 -22.461 13.866 1.658 0.834 -2.168 C25 A0L 21 A0L C27 C22 C 0 1 Y N N -23.697 -22.142 11.966 2.482 -1.270 -1.325 C27 A0L 22 A0L C29 C23 C 0 1 Y N N -23.571 -24.373 13.277 3.941 0.745 -1.169 C29 A0L 23 A0L C30 C24 C 0 1 Y N N -22.220 -24.700 13.368 4.455 0.571 0.127 C30 A0L 24 A0L C31 C25 C 0 1 Y N N -21.816 -26.008 13.588 5.651 1.192 0.482 C31 A0L 25 A0L C32 C26 C 0 1 Y N N -22.748 -27.032 13.698 6.323 1.972 -0.437 C32 A0L 26 A0L C33 C27 C 0 1 Y N N -24.093 -26.728 13.591 5.815 2.144 -1.714 C33 A0L 27 A0L C34 C28 C 0 1 Y N N -24.492 -25.410 13.393 4.635 1.532 -2.085 C34 A0L 28 A0L C35 C29 C 0 1 N N N -21.109 -23.651 13.303 3.731 -0.266 1.108 C35 A0L 29 A0L C38 C30 C 0 1 N N N -19.783 -21.863 13.888 3.140 -1.331 2.900 C38 A0L 30 A0L C41 C31 C 0 1 N N N -23.979 -16.880 7.118 -4.785 -1.236 1.493 C41 A0L 31 A0L N06 N1 N 0 1 N N N -25.801 -17.969 8.608 -3.030 -2.447 0.259 N06 A0L 32 A0L N11 N2 N 0 1 Y N N -23.288 -14.453 9.156 -2.958 2.863 -0.218 N11 A0L 33 A0L N13 N3 N 0 1 Y N N -21.500 -13.227 9.081 -3.040 3.108 1.898 N13 A0L 34 A0L N21 N4 N 0 1 N N N -25.436 -18.425 11.108 -1.984 -1.619 -1.633 N21 A0L 35 A0L N36 N5 N 0 1 N N N -20.040 -23.575 12.353 2.615 -0.902 0.909 N36 A0L 36 A0L N40 N6 N 0 1 N N N -20.950 -22.615 14.259 4.116 -0.526 2.416 N40 A0L 37 A0L O14 O1 O 0 1 Y N N -21.139 -14.498 9.320 -3.760 2.171 1.627 O14 A0L 38 A0L O20 O2 O 0 1 N N N -23.410 -17.800 11.985 -2.577 0.389 -2.414 O20 A0L 39 A0L O37 O3 O 0 1 N N N -19.232 -22.454 12.713 2.264 -1.504 1.898 O37 A0L 40 A0L O39 O4 O 0 1 N N N -19.357 -20.912 14.469 3.073 -1.805 4.018 O39 A0L 41 A0L H1 H1 H 0 1 N N N -24.927 -12.746 7.176 0.204 3.514 0.744 H1 A0L 42 A0L H2 H2 H 0 1 N N N -24.776 -10.958 7.104 -0.413 3.907 -0.878 H2 A0L 43 A0L H3 H3 H 0 1 N N N -23.426 -11.997 6.535 0.457 5.140 0.066 H3 A0L 44 A0L H4 H4 H 0 1 N N N -25.545 -18.283 13.231 -1.364 -1.349 -3.619 H4 A0L 45 A0L H5 H5 H 0 1 N N N -26.978 -19.031 12.447 -0.820 -2.863 -2.857 H5 A0L 46 A0L H6 H6 H 0 1 N N N -26.433 -20.823 14.319 -0.307 0.794 -3.001 H6 A0L 47 A0L H7 H7 H 0 1 N N N -23.889 -20.266 10.924 1.155 -2.931 -1.520 H7 A0L 48 A0L H8 H8 H 0 1 N N N -28.447 -23.295 8.345 -2.217 -7.183 1.485 H8 A0L 49 A0L H9 H9 H 0 1 N N N -28.317 -22.060 7.047 -0.558 -7.828 1.464 H9 A0L 50 A0L H10 H10 H 0 1 N N N -26.945 -22.325 8.177 -0.944 -6.396 2.448 H10 A0L 51 A0L H11 H11 H 0 1 N N N -29.713 -21.236 8.936 0.236 -5.752 0.365 H11 A0L 52 A0L H12 H12 H 0 1 N N N -28.341 -21.501 10.065 -1.037 -6.539 -0.599 H12 A0L 53 A0L H13 H13 H 0 1 N N N -27.144 -19.999 8.080 -2.723 -5.003 0.373 H13 A0L 54 A0L H14 H14 H 0 1 N N N -28.808 -19.324 8.088 -1.450 -4.216 1.337 H14 A0L 55 A0L H15 H15 H 0 1 N N N -28.455 -18.258 10.045 -0.270 -3.573 -0.746 H15 A0L 56 A0L H16 H16 H 0 1 N N N -27.809 -19.747 10.813 -1.543 -4.360 -1.710 H16 A0L 57 A0L H19 H19 H 0 1 N N N -21.649 -17.244 8.798 -5.432 0.661 0.102 H19 A0L 58 A0L H20 H20 H 0 1 N N N -21.671 -16.953 10.570 -4.758 1.252 -1.436 H20 A0L 59 A0L H21 H21 H 0 1 N N N -22.231 -10.682 9.805 -0.864 4.523 2.765 H21 A0L 60 A0L H22 H22 H 0 1 N N N -21.876 -10.812 8.050 -0.611 6.149 2.086 H22 A0L 61 A0L H23 H23 H 0 1 N N N -23.226 -9.773 8.618 -2.242 5.635 2.582 H23 A0L 62 A0L H24 H24 H 0 1 N N N -24.235 -11.808 10.758 -1.477 6.701 -0.191 H24 A0L 63 A0L H25 H25 H 0 1 N N N -25.286 -10.885 9.631 -2.347 5.468 -1.136 H25 A0L 64 A0L H26 H26 H 0 1 N N N -25.376 -12.678 9.678 -3.108 6.187 0.304 H26 A0L 65 A0L H27 H27 H 0 1 N N N -25.490 -23.072 14.679 1.799 1.888 -2.353 H27 A0L 66 A0L H28 H28 H 0 1 N N N -22.934 -22.515 11.299 3.264 -1.852 -0.860 H28 A0L 67 A0L H29 H29 H 0 1 N N N -20.763 -26.233 13.675 6.052 1.063 1.477 H29 A0L 68 A0L H30 H30 H 0 1 N N N -22.427 -28.050 13.864 7.250 2.451 -0.159 H30 A0L 69 A0L H31 H31 H 0 1 N N N -24.832 -27.512 13.661 6.349 2.757 -2.425 H31 A0L 70 A0L H32 H32 H 0 1 N N N -25.546 -25.185 13.327 4.248 1.666 -3.084 H32 A0L 71 A0L H33 H33 H 0 1 N N N -24.768 -17.021 6.365 -4.742 -2.132 2.112 H33 A0L 72 A0L H34 H34 H 0 1 N N N -23.737 -15.810 7.200 -4.545 -0.363 2.099 H34 A0L 73 A0L H35 H35 H 0 1 N N N -23.080 -17.437 6.815 -5.788 -1.127 1.081 H35 A0L 74 A0L H17 H17 H 0 1 N N N -21.541 -22.440 15.046 4.906 -0.204 2.879 H17 A0L 75 # # 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 A0L C41 C07 SING N N 1 A0L C17 C15 SING N N 2 A0L C01 C02 SING N N 3 A0L C07 N06 SING N N 4 A0L C07 C08 DOUB N N 5 A0L N06 C05 DOUB N N 6 A0L C03 C02 SING N N 7 A0L C03 C04 SING N N 8 A0L C15 C16 SING N N 9 A0L C15 C12 SING N N 10 A0L C15 C18 SING N N 11 A0L C12 N13 DOUB Y N 12 A0L C12 N11 SING Y N 13 A0L N13 O14 SING Y N 14 A0L N11 C10 DOUB Y N 15 A0L O14 C10 SING Y N 16 A0L C10 C09 SING N N 17 A0L C09 C08 SING N N 18 A0L C08 C19 SING N N 19 A0L C05 C04 SING N N 20 A0L C05 N21 SING N N 21 A0L C19 N21 SING N N 22 A0L C19 O20 DOUB N N 23 A0L N21 C22 SING N N 24 A0L C28 C27 DOUB Y N 25 A0L C28 C23 SING Y N 26 A0L C27 C26 SING Y N 27 A0L N36 O37 SING N N 28 A0L N36 C35 DOUB N N 29 A0L C22 C23 SING N N 30 A0L C23 C24 DOUB Y N 31 A0L O37 C38 SING N N 32 A0L C26 C29 SING N N 33 A0L C26 C25 DOUB Y N 34 A0L C29 C30 DOUB Y N 35 A0L C29 C34 SING Y N 36 A0L C35 C30 SING N N 37 A0L C35 N40 SING N N 38 A0L C30 C31 SING Y N 39 A0L C34 C33 DOUB Y N 40 A0L C31 C32 DOUB Y N 41 A0L C33 C32 SING Y N 42 A0L C24 C25 SING Y N 43 A0L C38 N40 SING N N 44 A0L C38 O39 DOUB N N 45 A0L C17 H1 SING N N 46 A0L C17 H2 SING N N 47 A0L C17 H3 SING N N 48 A0L C22 H4 SING N N 49 A0L C22 H5 SING N N 50 A0L C24 H6 SING N N 51 A0L C28 H7 SING N N 52 A0L C01 H8 SING N N 53 A0L C01 H9 SING N N 54 A0L C01 H10 SING N N 55 A0L C02 H11 SING N N 56 A0L C02 H12 SING N N 57 A0L C03 H13 SING N N 58 A0L C03 H14 SING N N 59 A0L C04 H15 SING N N 60 A0L C04 H16 SING N N 61 A0L C09 H19 SING N N 62 A0L C09 H20 SING N N 63 A0L C16 H21 SING N N 64 A0L C16 H22 SING N N 65 A0L C16 H23 SING N N 66 A0L C18 H24 SING N N 67 A0L C18 H25 SING N N 68 A0L C18 H26 SING N N 69 A0L C25 H27 SING N N 70 A0L C27 H28 SING N N 71 A0L C31 H29 SING N N 72 A0L C32 H30 SING N N 73 A0L C33 H31 SING N N 74 A0L C34 H32 SING N N 75 A0L C41 H33 SING N N 76 A0L C41 H34 SING N N 77 A0L C41 H35 SING N N 78 A0L N40 H17 SING N N 79 # # 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 A0L SMILES ACDLabs 12.01 "c5(CC4=C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5" A0L InChI InChI 1.03 "InChI=1S/C31H34N6O4/c1-6-7-12-25-32-19(2)24(17-26-33-29(36-40-26)31(3,4)5)28(38)37(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-34-30(39)41-35-27/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,34,35,39)" A0L InChIKey InChI 1.03 NFWXOLWPQYHMBW-UHFFFAOYSA-N A0L SMILES_CANONICAL CACTVS 3.385 "CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C" A0L SMILES CACTVS 3.385 "CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C" A0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(C)C)C" A0L SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(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 A0L "SYSTEMATIC NAME" ACDLabs 12.01 "2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one" A0L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-[4-[[2-butyl-5-[(3-~{tert}-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxidanylidene-pyrimidin-1-yl]methyl]phenyl]phenyl]-4~{H}-1,2,4-oxadiazol-5-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0L "Create component" 2018-09-11 PDBJ A0L "Initial release" 2019-09-11 RCSB ##