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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h28H 
061 InChIKey         InChI                1.02b UNVNHFHIKCWHHG-LBOYIXSDCP                                                                                                                                                           
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                                                                                                                             
# 
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 
# 
