data_C08
# 
_chem_comp.id                                    C08 
_chem_comp.name                                  difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H31 B F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-17 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        404.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C08 
_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        2ZK6 
_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 
C08 C01  C01  C 0  1 N N N 19.292 64.069 12.031 1.982  -3.922 0.898  C01  C08 1  
C08 C02  C02  C 0  1 Y N N 18.160 63.710 12.823 0.640  -3.952 0.525  C02  C08 2  
C08 C03  C03  C 0  1 Y N N 18.085 63.490 14.150 -0.356 -4.917 0.679  C03  C08 3  
C08 C04  C04  C 0  1 Y N N 16.708 63.198 14.478 -1.514 -4.399 0.108  C04  C08 4  
C08 C05  C05  C 0  1 Y N N 15.971 63.241 13.330 -1.228 -3.160 -0.376 C05  C08 5  
C08 C06  C06  C 0  1 N N N 14.492 63.024 13.100 -2.204 -2.248 -1.074 C06  C08 6  
C08 C07  C07  C 0  1 N N N 13.608 62.714 14.302 -2.989 -1.448 -0.032 C07  C08 7  
C08 C08  C08  C 0  1 N N N 12.244 62.198 13.818 -3.979 -0.522 -0.741 C08  C08 8  
C08 C09  C09  C 0  1 N N N 12.283 60.687 13.549 -4.764 0.279  0.301  C09  C08 9  
C08 C10  C10  C 0  1 N N N 11.121 59.976 14.225 -5.754 1.205  -0.408 C10  C08 10 
C08 C11  C11  C 0  1 N N N 11.178 60.145 15.752 -6.539 2.005  0.634  C11  C08 11 
C08 C12  C12  C 0  1 N N N 9.808  60.522 16.329 -7.529 2.931  -0.075 C12  C08 12 
C08 C13  C13  C 0  1 N N N 9.406  59.573 17.433 -8.314 3.732  0.967  C13  C08 13 
C08 N01  N01  N 0  1 Y N N 16.873 63.562 12.231 0.064  -2.880 -0.132 N01  C08 14 
C08 B    B    B -1 1 N N N 16.559 64.765 11.372 0.931  -1.675 -0.434 B    C08 15 
C08 F01  F01  F 0  1 N N N 16.115 65.765 12.062 0.354  -0.582 0.157  F01  C08 16 
C08 N02  N02  N 1  1 N N N 17.739 65.205 10.606 2.381  -1.733 0.010  N02  C08 17 
C08 C14  C14  C 0  1 N N N 17.804 65.930 9.574  3.360  -0.865 -0.105 C14  C08 18 
C08 C15  C15  C 0  1 N N N 16.683 66.574 8.807  3.253  0.490  -0.756 C15  C08 19 
C08 C16  C16  C 0  1 N N N 16.627 68.099 8.884  3.474  1.580  0.295  C16  C08 20 
C08 C17  C17  C 0  1 N N N 15.367 68.585 8.168  3.366  2.955  -0.365 C17  C08 21 
C08 C18  C18  C 0  1 N N N 15.198 70.091 8.167  3.588  4.045  0.686  C18  C08 22 
C08 C19  C19  C 0  1 N N N 13.769 70.540 8.041  3.481  5.400  0.035  C19  C08 23 
C08 O01  O01  O 0  1 N N N 12.955 69.872 8.896  3.641  6.512  0.770  O01  C08 24 
C08 O02  O02  O 0  1 N N N 13.334 71.400 7.310  3.252  5.486  -1.148 O02  C08 25 
C08 C20  C20  C 0  1 N N N 19.212 66.121 9.093  4.515  -1.398 0.471  C20  C08 26 
C08 C21  C21  C 0  1 N N N 19.936 65.419 9.986  4.192  -2.636 0.946  C21  C08 27 
C08 C22  C22  C 0  1 N N N 19.033 64.841 10.955 2.823  -2.838 0.645  C22  C08 28 
C08 F02  F02  F 0  1 N N N 15.621 64.336 10.541 0.914  -1.474 -1.789 F02  C08 29 
C08 H01  H01  H 0  1 N N N 20.292 63.744 12.277 2.390  -4.779 1.414  H01  C08 30 
C08 H03  H03  H 0  1 N N N 18.909 63.526 14.847 -0.247 -5.882 1.152  H03  C08 31 
C08 H04  H04  H 0  1 N N N 16.327 62.982 15.465 -2.473 -4.895 0.059  H04  C08 32 
C08 H06  H06  H 0  1 N N N 14.104 63.953 12.656 -1.659 -1.563 -1.724 H06  C08 33 
C08 H06A H06A H 0  0 N N N 14.440 62.118 12.479 -2.895 -2.843 -1.671 H06A C08 34 
C08 H07  H07  H 0  1 N N N 14.091 61.945 14.923 -3.533 -2.133 0.618  H07  C08 35 
C08 H07A H07A H 0  0 N N N 13.463 63.629 14.895 -2.297 -0.853 0.565  H07A C08 36 
C08 H08  H08  H 0  1 N N N 11.491 62.402 14.593 -3.434 0.163  -1.391 H08  C08 37 
C08 H08A H08A H 0  0 N N N 11.990 62.712 12.879 -4.670 -1.117 -1.338 H08A C08 38 
C08 H09  H09  H 0  1 N N N 12.221 60.517 12.464 -5.308 -0.407 0.951  H09  C08 39 
C08 H09A H09A H 0  0 N N N 13.222 60.285 13.956 -4.073 0.874  0.898  H09A C08 40 
C08 H10  H10  H 0  1 N N N 10.178 60.403 13.854 -5.210 1.890  -1.058 H10  C08 41 
C08 H10A H10A H 0  0 N N N 11.184 58.903 13.990 -6.445 0.610  -1.005 H10A C08 42 
C08 H11  H11  H 0  1 N N N 11.502 59.195 16.202 -7.083 1.320  1.284  H11  C08 43 
C08 H11A H11A H 0  0 N N N 11.885 60.955 15.984 -5.848 2.600  1.231  H11A C08 44 
C08 H12  H12  H 0  1 N N N 9.860  61.543 16.736 -6.985 3.616  -0.725 H12  C08 45 
C08 H12A H12A H 0  0 N N N 9.060  60.463 15.525 -8.220 2.336  -0.672 H12A C08 46 
C08 H13  H13  H 0  1 N N N 9.308  58.556 17.025 -8.858 3.046  1.617  H13  C08 47 
C08 H13A H13A H 0  0 N N N 10.174 59.580 18.220 -7.623 4.327  1.564  H13A C08 48 
C08 H13B H13B H 0  0 N N N 8.443  59.892 17.857 -9.019 4.391  0.462  H13B C08 49 
C08 H15  H15  H 0  1 N N N 16.805 66.300 7.749  4.010  0.579  -1.536 H15  C08 50 
C08 H15A H15A H 0  0 N N N 15.751 66.210 9.263  2.263  0.605  -1.196 H15A C08 51 
C08 H16  H16  H 0  1 N N N 16.600 68.416 9.937  2.718  1.491  1.075  H16  C08 52 
C08 H16A H16A H 0  0 N N N 17.518 68.529 8.403  4.465  1.464  0.735  H16A C08 53 
C08 H17  H17  H 0  1 N N N 15.420 68.249 7.122  4.123  3.044  -1.145 H17  C08 54 
C08 H17A H17A H 0  0 N N N 14.508 68.167 8.713  2.376  3.070  -0.805 H17A C08 55 
C08 H18  H18  H 0  1 N N N 15.595 70.479 9.116  2.831  3.956  1.466  H18  C08 56 
C08 H18A H18A H 0  0 N N N 15.736 70.476 7.289  4.578  3.930  1.126  H18A C08 57 
C08 HO01 HO01 H 0  0 N N N 12.066 70.194 8.804  3.564  7.358  0.309  HO01 C08 58 
C08 H20  H20  H 0  1 N N N 19.560 66.684 8.239  5.481  -0.920 0.531  H20  C08 59 
C08 H21  H21  H 0  1 N N N 21.010 65.307 9.979  4.851  -3.326 1.451  H21  C08 60 
# 
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 
C08 C01 C02  SING N N 1  
C08 C01 C22  DOUB N N 2  
C08 C02 C03  DOUB N N 3  
C08 C02 N01  SING Y N 4  
C08 C03 C04  SING Y N 5  
C08 C04 C05  DOUB Y N 6  
C08 C05 C06  SING N N 7  
C08 C05 N01  SING Y N 8  
C08 C06 C07  SING N N 9  
C08 C07 C08  SING N N 10 
C08 C08 C09  SING Y N 11 
C08 C09 C10  SING N N 12 
C08 C10 C11  SING N N 13 
C08 C11 C12  SING N N 14 
C08 C12 C13  SING N N 15 
C08 N01 B    SING N N 16 
C08 B   F01  SING N N 17 
C08 B   N02  SING N N 18 
C08 B   F02  SING N N 19 
C08 N02 C14  DOUB N N 20 
C08 N02 C22  SING N N 21 
C08 C14 C15  SING N N 22 
C08 C14 C20  SING N N 23 
C08 C15 C16  SING N N 24 
C08 C16 C17  SING N N 25 
C08 C17 C18  SING N N 26 
C08 C18 C19  SING N N 27 
C08 C19 O01  SING N N 28 
C08 C19 O02  DOUB N N 29 
C08 C20 C21  DOUB N N 30 
C08 C21 C22  SING N N 31 
C08 C01 H01  SING N N 32 
C08 C03 H03  SING N N 33 
C08 C04 H04  SING N N 34 
C08 C06 H06  SING N N 35 
C08 C06 H06A SING N N 36 
C08 C07 H07  SING N N 37 
C08 C07 H07A SING N N 38 
C08 C08 H08  SING N N 39 
C08 C08 H08A SING N N 40 
C08 C09 H09  SING N N 41 
C08 C09 H09A SING N N 42 
C08 C10 H10  SING N N 43 
C08 C10 H10A SING N N 44 
C08 C11 H11  SING N N 45 
C08 C11 H11A SING N N 46 
C08 C12 H12  SING N N 47 
C08 C12 H12A SING N N 48 
C08 C13 H13  SING N N 49 
C08 C13 H13A SING N N 50 
C08 C13 H13B SING N N 51 
C08 C15 H15  SING N N 52 
C08 C15 H15A SING N N 53 
C08 C16 H16  SING N N 54 
C08 C16 H16A SING N N 55 
C08 C17 H17  SING N N 56 
C08 C17 H17A SING N N 57 
C08 C18 H18  SING N N 58 
C08 C18 H18A SING N N 59 
C08 O01 HO01 SING N N 60 
C08 C20 H20  SING N N 61 
C08 C21 H21  SING 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 
C08 SMILES           ACDLabs              10.04 F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2ccc(n23)CCCCCCCC                                                                                            
C08 InChI            InChI                1.02b InChI=1/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)/f/h28H 
C08 InChIKey         InChI                1.02b JNKJCLYKBRBEKW-LBOYIXSDCY                                                                                                                         
C08 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O                                                                                             
C08 SMILES           CACTVS               3.341 CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O                                                                                             
C08 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F                                                                                           
C08 SMILES           "OpenEye OEToolkits" 1.5.0 [B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           C08 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron 
# 
