data_P90
# 
_chem_comp.id                                    P90 
_chem_comp.name                                  "{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H25 F2 N4 O3 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-18 
_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                        602.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P90 
_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        1Q6N 
_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 
P90 C1   C1   C 0 1 N N R 23.391 28.545 18.625 -0.718 1.151  1.122  C1   P90 1  
P90 C32  C32  C 0 1 N N N 23.931 28.055 17.151 -0.785 2.075  -0.094 C32  P90 2  
P90 C33  C33  C 0 1 Y N N 24.670 29.065 16.239 -0.448 1.293  -1.338 C33  P90 3  
P90 C4A  C4A  C 0 1 Y N N 23.905 29.879 15.337 -1.446 0.637  -2.033 C4A  P90 4  
P90 C4B  C4B  C 0 1 Y N N 26.109 29.206 16.280 0.859  1.232  -1.782 C4B  P90 5  
P90 C5A  C5A  C 0 1 Y N N 24.541 30.820 14.510 -1.137 -0.079 -3.174 C5A  P90 6  
P90 C5B  C5B  C 0 1 Y N N 26.770 30.149 15.449 1.168  0.512  -2.921 C5B  P90 7  
P90 C36  C36  C 0 1 Y N N 25.992 30.963 14.566 0.170  -0.139 -3.619 C36  P90 8  
P90 C37  C37  C 0 1 N N N 26.628 31.989 13.712 0.507  -0.920 -4.863 C37  P90 9  
P90 F38  F38  F 0 1 N N N 27.741 32.458 14.349 -0.447 -1.924 -5.056 F38  P90 10 
P90 F39  F39  F 0 1 N N N 25.744 33.021 13.581 1.771  -1.501 -4.721 F39  P90 11 
P90 P40  P40  P 0 1 N N N 27.141 31.377 12.033 0.511  0.199  -6.302 P40  P90 12 
P90 O41  O41  O 0 1 N N N 25.889 30.885 11.386 1.518  1.424  -6.025 O41  P90 13 
P90 O42  O42  O 0 1 N N N 28.109 30.309 12.186 0.955  -0.542 -7.503 O42  P90 14 
P90 O43  O43  O 0 1 N N N 27.716 32.515 11.275 -0.974 0.769  -6.542 O43  P90 15 
P90 N61  N61  N 0 1 Y N N 22.694 27.359 19.295 -1.655 0.039  0.943  N61  P90 16 
P90 N62  N62  N 0 1 Y N N 22.294 26.272 18.487 -1.339 -1.326 0.905  N62  P90 17 
P90 N63  N63  N 0 1 Y N N 21.731 25.426 19.430 -2.415 -2.010 0.733  N63  P90 18 
P90 C7A  C7A  C 0 1 Y N N 21.719 25.829 20.711 -3.482 -1.191 0.648  C7A  P90 19 
P90 C7B  C7B  C 0 1 Y N N 22.351 27.082 20.597 -3.018 0.128  0.785  C7B  P90 20 
P90 C8A  C8A  C 0 1 Y N N 21.275 25.332 21.958 -4.852 -1.420 0.466  C8A  P90 21 
P90 C8B  C8B  C 0 1 Y N N 22.571 27.917 21.785 -3.916 1.188  0.729  C8B  P90 22 
P90 C9A  C9A  C 0 1 Y N N 21.474 26.132 23.144 -5.718 -0.366 0.419  C9A  P90 23 
P90 C9B  C9B  C 0 1 Y N N 22.126 27.426 23.052 -5.258 0.937  0.549  C9B  P90 24 
P90 C51  C51  C 0 1 Y N N 24.661 28.985 19.337 0.680  0.611  1.267  C51  P90 25 
P90 S52  S52  S 0 1 Y N N 25.151 30.704 19.632 1.204  -1.044 1.239  S52  P90 26 
P90 N53  N53  N 0 1 Y N N 25.545 28.115 19.811 1.789  1.274  1.437  N53  P90 27 
P90 C54  C54  C 0 1 Y N N 26.635 28.646 20.413 2.987  0.664  1.558  C54  P90 28 
P90 C55  C55  C 0 1 Y N N 26.602 30.114 20.417 2.938  -0.745 1.473  C55  P90 29 
P90 C56  C56  C 0 1 Y N N 27.658 30.851 20.996 4.062  -1.528 1.569  C56  P90 30 
P90 C57  C57  C 0 1 Y N N 28.770 30.165 21.590 5.293  -0.928 1.756  C57  P90 31 
P90 C58  C58  C 0 1 Y N N 28.806 28.722 21.594 5.371  0.454  1.843  C58  P90 32 
P90 C59  C59  C 0 1 Y N N 27.741 27.971 21.008 4.263  1.239  1.749  C59  P90 33 
P90 C12  C12  C 0 1 N N N 22.405 29.780 18.490 -1.094 1.936  2.380  C12  P90 34 
P90 C13  C13  C 0 1 N N N 21.282 29.475 17.519 -0.994 1.035  3.584  C13  P90 35 
P90 C14  C14  C 0 1 N N N 20.397 30.380 17.218 -0.243 1.391  4.617  C14  P90 36 
P90 C15  C15  C 0 1 Y N N 19.243 30.126 16.267 -0.042 0.453  5.742  C15  P90 37 
P90 C1A  C1A  C 0 1 Y N N 18.906 31.140 15.326 -0.559 -0.840 5.676  C1A  P90 38 
P90 C1B  C1B  C 0 1 Y N N 18.479 28.906 16.318 0.661  0.860  6.876  C1B  P90 39 
P90 C2A  C2A  C 0 1 Y N N 17.815 30.953 14.432 -0.362 -1.713 6.727  C2A  P90 40 
P90 C2B  C2B  C 0 1 Y N N 17.375 28.711 15.419 0.845  -0.020 7.923  C2B  P90 41 
P90 C16  C16  C 0 1 Y N N 17.040 29.739 14.472 0.335  -1.303 7.849  C16  P90 42 
P90 H321 1H32 H 0 0 N N N 23.075 27.622 16.583 -0.071 2.889  0.027  H321 P90 43 
P90 H322 2H32 H 0 0 N N N 24.579 27.158 17.289 -1.791 2.485  -0.184 H322 P90 44 
P90 H4A  H4A  H 0 1 N N N 22.808 29.780 15.278 -2.467 0.684  -1.685 H4A  P90 45 
P90 H4B  H4B  H 0 1 N N N 26.714 28.582 16.959 1.638  1.745  -1.239 H4B  P90 46 
P90 H5A  H5A  H 0 1 N N N 23.918 31.430 13.835 -1.916 -0.592 -3.717 H5A  P90 47 
P90 H5B  H5B  H 0 1 N N N 27.868 30.247 15.489 2.190  0.465  -3.268 H5B  P90 48 
P90 H41  H41  H 0 1 N N N 26.151 30.572 10.528 1.490  1.991  -6.808 H41  P90 49 
P90 H43  H43  H 0 1 N N N 27.978 32.202 10.417 -1.225 1.244  -5.738 H43  P90 50 
P90 H8A  H8A  H 0 1 N N N 20.786 24.345 22.004 -5.222 -2.429 0.363  H8A  P90 51 
P90 H8B  H8B  H 0 1 N N N 23.065 28.902 21.726 -3.563 2.204  0.830  H8B  P90 52 
P90 H9A  H9A  H 0 1 N N N 21.128 25.754 24.121 -6.773 -0.549 0.278  H9A  P90 53 
P90 H9B  H9B  H 0 1 N N N 22.285 28.042 23.953 -5.957 1.759  0.509  H9B  P90 54 
P90 H56  H56  H 0 1 N N N 27.615 31.953 20.984 3.985  -2.603 1.499  H56  P90 55 
P90 H57  H57  H 0 1 N N N 29.593 30.744 22.041 6.187  -1.529 1.834  H57  P90 56 
P90 H58  H58  H 0 1 N N N 29.656 28.188 22.050 6.334  0.919  1.989  H58  P90 57 
P90 H59  H59  H 0 1 N N N 27.773 26.869 21.015 4.360  2.312  1.822  H59  P90 58 
P90 H121 1H12 H 0 0 N N N 22.949 30.712 18.210 -0.413 2.779  2.500  H121 P90 59 
P90 H122 2H12 H 0 0 N N N 22.014 30.104 19.483 -2.116 2.305  2.287  H122 P90 60 
P90 H13  H13  H 0 1 N N N 21.095 28.524 16.992 -1.533 0.100  3.605  H13  P90 61 
P90 H14  H14  H 0 1 N N N 20.616 31.323 17.747 0.221  2.366  4.637  H14  P90 62 
P90 H1A  H1A  H 0 1 N N N 19.492 32.074 15.290 -1.104 -1.161 4.801  H1A  P90 63 
P90 H1B  H1B  H 0 1 N N N 18.740 28.120 17.047 1.060  1.862  6.935  H1B  P90 64 
P90 H2A  H2A  H 0 1 N N N 17.570 31.749 13.708 -0.758 -2.717 6.675  H2A  P90 65 
P90 H2B  H2B  H 0 1 N N N 16.788 27.778 15.456 1.390  0.293  8.801  H2B  P90 66 
P90 H16  H16  H 0 1 N N N 16.193 29.597 13.780 0.482  -1.989 8.670  H16  P90 67 
# 
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 
P90 C1  C32  SING N N 1  
P90 C1  N61  SING N N 2  
P90 C1  C51  SING N N 3  
P90 C1  C12  SING N N 4  
P90 C32 C33  SING N N 5  
P90 C32 H321 SING N N 6  
P90 C32 H322 SING N N 7  
P90 C33 C4A  DOUB Y N 8  
P90 C33 C4B  SING Y N 9  
P90 C4A C5A  SING Y N 10 
P90 C4A H4A  SING N N 11 
P90 C4B C5B  DOUB Y N 12 
P90 C4B H4B  SING N N 13 
P90 C5A C36  DOUB Y N 14 
P90 C5A H5A  SING N N 15 
P90 C5B C36  SING Y N 16 
P90 C5B H5B  SING N N 17 
P90 C36 C37  SING N N 18 
P90 C37 F38  SING N N 19 
P90 C37 F39  SING N N 20 
P90 C37 P40  SING N N 21 
P90 P40 O41  SING N N 22 
P90 P40 O42  DOUB N N 23 
P90 P40 O43  SING N N 24 
P90 O41 H41  SING N N 25 
P90 O43 H43  SING N N 26 
P90 N61 N62  SING Y N 27 
P90 N61 C7B  SING Y N 28 
P90 N62 N63  DOUB Y N 29 
P90 N63 C7A  SING Y N 30 
P90 C7A C7B  DOUB Y N 31 
P90 C7A C8A  SING Y N 32 
P90 C7B C8B  SING Y N 33 
P90 C8A C9A  DOUB Y N 34 
P90 C8A H8A  SING N N 35 
P90 C8B C9B  DOUB Y N 36 
P90 C8B H8B  SING N N 37 
P90 C9A C9B  SING Y N 38 
P90 C9A H9A  SING N N 39 
P90 C9B H9B  SING N N 40 
P90 C51 S52  SING Y N 41 
P90 C51 N53  DOUB Y N 42 
P90 S52 C55  SING Y N 43 
P90 N53 C54  SING Y N 44 
P90 C54 C55  DOUB Y N 45 
P90 C54 C59  SING Y N 46 
P90 C55 C56  SING Y N 47 
P90 C56 C57  DOUB Y N 48 
P90 C56 H56  SING N N 49 
P90 C57 C58  SING Y N 50 
P90 C57 H57  SING N N 51 
P90 C58 C59  DOUB Y N 52 
P90 C58 H58  SING N N 53 
P90 C59 H59  SING N N 54 
P90 C12 C13  SING N N 55 
P90 C12 H121 SING N N 56 
P90 C12 H122 SING N N 57 
P90 C13 C14  DOUB N E 58 
P90 C13 H13  SING N N 59 
P90 C14 C15  SING N N 60 
P90 C14 H14  SING N N 61 
P90 C15 C1A  DOUB Y N 62 
P90 C15 C1B  SING Y N 63 
P90 C1A C2A  SING Y N 64 
P90 C1A H1A  SING N N 65 
P90 C1B C2B  DOUB Y N 66 
P90 C1B H1B  SING N N 67 
P90 C2A C16  DOUB Y N 68 
P90 C2A H2A  SING N N 69 
P90 C2B C16  SING Y N 70 
P90 C2B H2B  SING N N 71 
P90 C16 H16  SING N N 72 
# 
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 
P90 SMILES           ACDLabs              10.04 FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)C\C=C\c6ccccc6)P(=O)(O)O 
P90 InChI            InChI                1.02b 
InChI=1/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1/f/h38-39H 
P90 InChIKey         InChI                1.02b GBLDYRVJENYQNH-XJOWFIMWDY 
P90 SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1 
P90 SMILES           CACTVS               3.341 O[P](O)(=O)C(F)(F)c1ccc(C[C](CC=Cc2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1 
P90 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)\C=C\C[C@@](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5 
P90 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C=CCC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5 
# 
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 
P90 "SYSTEMATIC NAME" ACDLabs              10.04 "[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid" 
P90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid"       
# 
