data_061 # _chem_comp.id 061 _chem_comp.name "2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-159,061" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 452.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 061 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A8T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 061 N1 N1 N 0 1 Y N N 10.492 33.975 -1.556 -1.265 1.201 -2.304 N1 061 1 061 N2 N2 N 0 1 Y N N 9.669 33.668 -0.577 -2.356 1.431 -1.666 N2 061 2 061 N3 N3 N 0 1 Y N N 8.459 33.910 -0.993 -3.372 1.286 -2.446 N3 061 3 061 N4 N4 N 0 1 Y N N 8.465 34.436 -2.243 -2.868 0.932 -3.710 N4 061 4 061 C5 C5 C 0 1 Y N N 9.792 34.422 -2.613 -1.521 0.897 -3.560 C5 061 5 061 C6 C6 C 0 1 Y N N 10.183 34.924 -3.943 -0.527 0.572 -4.605 C6 061 6 061 C7 C7 C 0 1 Y N N 9.664 36.172 -4.395 0.598 -0.207 -4.293 C7 061 7 061 C8 C8 C 0 1 Y N N 9.959 36.649 -5.666 1.525 -0.506 -5.287 C8 061 8 061 C9 C9 C 0 1 Y N N 10.772 35.898 -6.507 1.339 -0.032 -6.570 C9 061 9 061 C10 C10 C 0 1 Y N N 11.276 34.667 -6.098 0.232 0.740 -6.877 C10 061 10 061 C11 C11 C 0 1 Y N N 10.984 34.187 -4.804 -0.697 1.047 -5.905 C11 061 11 061 C12 C12 C 0 1 Y N N 8.797 36.928 -3.457 0.794 -0.715 -2.914 C12 061 12 061 C13 C13 C 0 1 Y N N 9.128 38.222 -3.051 1.934 -0.361 -2.194 C13 061 13 061 C14 C14 C 0 1 Y N N 8.340 38.870 -2.070 2.110 -0.836 -0.910 C14 061 14 061 C15 C15 C 0 1 Y N N 7.247 38.186 -1.528 1.159 -1.661 -0.338 C15 061 15 061 C16 C16 C 0 1 Y N N 6.940 36.885 -1.942 0.029 -2.020 -1.050 C16 061 16 061 C17 C17 C 0 1 Y N N 7.745 36.203 -2.862 -0.161 -1.547 -2.332 C17 061 17 061 C18 C18 C 0 1 N N N 6.295 38.746 -0.504 1.358 -2.177 1.063 C18 061 18 061 N19 N19 N 0 1 Y N N 6.565 39.943 0.270 0.672 -1.294 2.010 N19 061 19 061 C20 C20 C 0 1 Y N N 6.449 41.168 -0.279 1.365 -0.306 2.634 C20 061 20 061 C21 C21 C 0 1 N N N 6.131 41.373 -1.729 2.831 -0.152 2.318 C21 061 21 061 C22 C22 C 0 1 N N N 5.111 40.515 -2.411 3.412 0.997 3.144 C22 061 22 061 C23 C23 C 0 1 N N N 5.221 40.535 -3.936 4.900 1.153 2.823 C23 061 23 061 C24 C24 C 0 1 N N N 4.828 41.940 -4.483 5.482 2.302 3.649 C24 061 24 061 N25 N25 N 0 1 Y N N 6.644 42.260 0.424 0.829 0.515 3.483 N25 061 25 061 C26 C26 C 0 1 Y N N 6.942 42.248 1.717 -0.484 0.438 3.816 C26 061 26 061 C27 C27 C 0 1 Y N N 7.062 43.436 2.453 -1.060 1.322 4.731 C27 061 27 061 C28 C28 C 0 1 Y N N 7.389 43.371 3.812 -2.386 1.212 5.040 C28 061 28 061 C29 C29 C 0 1 Y N N 7.541 42.130 4.465 -3.178 0.226 4.456 C29 061 29 061 O30 O30 O 0 1 N N N 7.842 42.130 5.807 -4.495 0.138 4.781 O30 061 30 061 C31 C31 C 0 1 Y N N 7.386 40.942 3.741 -2.634 -0.661 3.547 C31 061 31 061 C32 C32 C 0 1 Y N N 7.097 41.010 2.375 -1.283 -0.562 3.221 C32 061 32 061 C33 C33 C 0 1 Y N N 6.894 39.800 1.548 -0.645 -1.477 2.263 C33 061 33 061 O34 O34 O 0 1 N N N 6.982 38.703 2.064 -1.277 -2.361 1.715 O34 061 34 061 HN4 HN4 H 0 1 N N N 7.661 34.764 -2.778 -3.376 0.752 -4.517 HN4 061 35 061 H8 H8 H 0 1 N N N 9.551 37.616 -6.004 2.391 -1.109 -5.054 H8 061 36 061 H9 H9 H 0 1 N N N 11.020 36.283 -7.510 2.061 -0.266 -7.339 H9 061 37 061 H10 H10 H 0 1 N N N 11.899 34.078 -6.791 0.096 1.106 -7.884 H10 061 38 061 H11 H11 H 0 1 N N N 11.388 33.220 -4.460 -1.558 1.650 -6.152 H11 061 39 061 H13 H13 H 0 1 N N N 10.000 38.725 -3.499 2.677 0.283 -2.639 H13 061 40 061 H14 H14 H 0 1 N N N 8.574 39.893 -1.732 2.993 -0.562 -0.351 H14 061 41 061 H16 H16 H 0 1 N N N 6.044 36.386 -1.534 -0.710 -2.665 -0.598 H16 061 42 061 H17 H17 H 0 1 N N N 7.559 35.143 -3.106 -1.046 -1.824 -2.885 H17 061 43 061 H181 1H18 H 0 0 N N N 5.313 38.895 -1.012 2.423 -2.199 1.294 H181 061 44 061 H182 2H18 H 0 0 N N N 6.069 37.928 0.219 0.948 -3.184 1.142 H182 061 45 061 H211 1H21 H 0 0 N N N 5.845 42.440 -1.876 2.953 0.064 1.257 H211 061 46 061 H212 2H21 H 0 0 N N N 7.082 41.312 -2.307 3.354 -1.076 2.563 H212 061 47 061 H221 1H22 H 0 0 N N N 5.152 39.469 -2.025 3.290 0.780 4.205 H221 061 48 061 H222 2H22 H 0 0 N N N 4.081 40.791 -2.085 2.889 1.921 2.899 H222 061 49 061 H231 1H23 H 0 0 N N N 6.231 40.218 -4.285 5.022 1.370 1.762 H231 061 50 061 H232 2H23 H 0 0 N N N 4.622 39.721 -4.408 5.423 0.229 3.068 H232 061 51 061 H241 1H24 H 0 0 N N N 4.908 41.954 -5.595 6.542 2.414 3.420 H241 061 52 061 H242 2H24 H 0 0 N N N 3.817 42.256 -4.133 4.958 3.227 3.404 H242 061 53 061 H243 3H24 H 0 0 N N N 5.426 42.753 -4.010 5.359 2.086 4.710 H243 061 54 061 H27 H27 H 0 1 N N N 6.900 44.413 1.967 -0.459 2.092 5.192 H27 061 55 061 H28 H28 H 0 1 N N N 7.528 44.309 4.375 -2.826 1.899 5.749 H28 061 56 061 HOU HOU H 0 1 N N N 7.944 41.294 6.246 -4.976 0.698 4.156 HOU 061 57 061 H31 H31 H 0 1 N N N 7.490 39.964 4.240 -3.249 -1.425 3.095 H31 061 58 # # 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 061 N1 N2 SING Y N 1 061 N1 C5 DOUB Y N 2 061 N2 N3 DOUB Y N 3 061 N3 N4 SING Y N 4 061 N4 C5 SING Y N 5 061 N4 HN4 SING N N 6 061 C5 C6 SING Y N 7 061 C6 C7 SING Y N 8 061 C6 C11 DOUB Y N 9 061 C7 C8 DOUB Y N 10 061 C7 C12 SING Y N 11 061 C8 C9 SING Y N 12 061 C8 H8 SING N N 13 061 C9 C10 DOUB Y N 14 061 C9 H9 SING N N 15 061 C10 C11 SING Y N 16 061 C10 H10 SING N N 17 061 C11 H11 SING N N 18 061 C12 C13 DOUB Y N 19 061 C12 C17 SING Y N 20 061 C13 C14 SING Y N 21 061 C13 H13 SING N N 22 061 C14 C15 DOUB Y N 23 061 C14 H14 SING N N 24 061 C15 C16 SING Y N 25 061 C15 C18 SING N N 26 061 C16 C17 DOUB Y N 27 061 C16 H16 SING N N 28 061 C17 H17 SING N N 29 061 C18 N19 SING N N 30 061 C18 H181 SING N N 31 061 C18 H182 SING N N 32 061 N19 C20 SING Y N 33 061 N19 C33 SING Y N 34 061 C20 C21 SING N N 35 061 C20 N25 DOUB Y N 36 061 C21 C22 SING N N 37 061 C21 H211 SING N N 38 061 C21 H212 SING N N 39 061 C22 C23 SING N N 40 061 C22 H221 SING N N 41 061 C22 H222 SING N N 42 061 C23 C24 SING N N 43 061 C23 H231 SING N N 44 061 C23 H232 SING N N 45 061 C24 H241 SING N N 46 061 C24 H242 SING N N 47 061 C24 H243 SING N N 48 061 N25 C26 SING Y N 49 061 C26 C27 DOUB Y N 50 061 C26 C32 SING Y N 51 061 C27 C28 SING Y N 52 061 C27 H27 SING N N 53 061 C28 C29 DOUB Y N 54 061 C28 H28 SING N N 55 061 C29 O30 SING N N 56 061 C29 C31 SING Y N 57 061 O30 HOU SING N N 58 061 C31 C32 DOUB Y N 59 061 C31 H31 SING N N 60 061 C32 C33 SING Y N 61 061 C33 O34 DOUB N N 62 # # 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 061 SMILES ACDLabs 10.04 "O=C1c5cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC" 061 SMILES_CANONICAL CACTVS 3.341 "CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5" 061 SMILES CACTVS 3.341 "CCCCC1=Nc2ccc(O)cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5" 061 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O" 061 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)O" 061 InChI InChI 1.03 "InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)" 061 InChIKey InChI 1.03 UNVNHFHIKCWHHG-UHFFFAOYSA-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 061 "SYSTEMATIC NAME" ACDLabs 10.04 "2-butyl-6-hydroxy-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}quinazolin-4(3H)-one" 061 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-butyl-6-hydroxy-3-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-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 061 "Create component" 1999-07-08 RCSB 061 "Modify aromatic_flag" 2011-06-04 RCSB 061 "Modify descriptor" 2011-06-04 RCSB 061 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 061 _pdbx_chem_comp_synonyms.name "L-159,061" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##