data_I5O
# 
_chem_comp.id                                    I5O 
_chem_comp.name                                  "2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 B F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-06-10 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        461.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I5O 
_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        7XWW 
_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 
I5O C11 C1  C 0  1 N N N 5.283  24.695 -2.632 -1.800 -3.380 0.370  C11 I5O 1  
I5O C13 C2  C 0  1 Y N N 5.074  26.927 1.451  -3.000 1.097  -0.094 C13 I5O 2  
I5O C19 C3  C 0  1 Y N N -0.903 21.129 1.630  4.756  1.391  -0.902 C19 I5O 3  
I5O C20 C4  C 0  1 Y N N -1.107 19.864 1.108  5.718  0.461  -1.248 C20 I5O 4  
I5O C22 C5  C 0  1 Y N N 0.534  18.971 2.627  5.770  -0.326 1.013  C22 I5O 5  
I5O C24 C6  C 0  1 Y N N 0.025  21.317 2.640  4.305  1.466  0.402  C24 I5O 6  
I5O C17 C7  C 0  1 N N N 4.913  25.411 -0.520 -2.049 -1.166 0.194  C17 I5O 7  
I5O C23 C8  C 0  1 Y N N 0.738  20.237 3.153  4.812  0.608  1.360  C23 I5O 8  
I5O B15 B1  B -1 1 N N N 4.715  27.845 -0.787 -4.480 -0.887 -0.197 B15 I5O 9  
I5O C03 C9  C 0  1 N N N 5.620  30.517 0.823  -6.590 1.492  -0.670 C03 I5O 10 
I5O C04 C10 C 0  1 N N N 5.633  26.534 4.016  -1.923 3.463  -0.077 C04 I5O 11 
I5O C05 C11 C 0  1 N N N 5.228  26.955 -3.839 -4.247 -4.086 0.038  C05 I5O 12 
I5O C06 C12 C 0  1 N N N 5.249  22.771 -0.958 0.374  -2.005 0.619  C06 I5O 13 
I5O C07 C13 C 0  1 Y N N 5.477  27.356 2.753  -3.071 2.493  -0.192 C07 I5O 14 
I5O C08 C14 C 0  1 Y N N 5.721  28.723 2.659  -4.400 2.809  -0.417 C08 I5O 15 
I5O C09 C15 C 0  1 Y N N 5.472  29.086 1.353  -5.105 1.622  -0.450 C09 I5O 16 
I5O C10 C16 C 0  1 N N N 5.143  26.070 -2.600 -3.130 -3.080 0.147  C10 I5O 17 
I5O C12 C17 C 0  1 N N N 5.144  24.250 -1.327 -1.106 -2.182 0.402  C12 I5O 18 
I5O C18 C18 C 0  1 N N N 4.683  25.621 0.914  -1.913 0.232  0.127  C18 I5O 19 
I5O C21 C19 C 0  1 Y N N -0.388 18.792 1.608  6.230  -0.394 -0.289 C21 I5O 20 
I5O C25 C20 C 0  1 N N N 0.211  22.728 3.212  3.261  2.485  0.781  C25 I5O 21 
I5O C27 C21 C 0  1 Y N N 1.694  24.639 3.179  1.315  2.036  -0.548 C27 I5O 22 
I5O C28 C22 C 0  1 Y N N 2.763  25.390 2.670  0.058  1.503  -0.752 C28 I5O 23 
I5O C29 C23 C 0  1 Y N N 3.470  24.886 1.576  -0.568 0.819  0.298  C29 I5O 24 
I5O C30 C24 C 0  1 Y N N 3.044  23.665 1.063  0.118  0.708  1.514  C30 I5O 25 
I5O C31 C25 C 0  1 Y N N 1.979  22.975 1.616  1.373  1.272  1.628  C31 I5O 26 
I5O F01 F1  F 0  1 N N N 5.801  28.812 -1.605 -5.049 -1.277 -1.381 F01 I5O 27 
I5O F02 F2  F 0  1 N N N 3.120  28.282 -0.988 -5.384 -1.141 0.801  F02 I5O 28 
I5O N14 N1  N 0  1 Y N N 5.083  27.986 0.662  -4.264 0.612  -0.257 N14 I5O 29 
I5O N16 N2  N 1  1 N N N 4.918  26.455 -1.324 -3.266 -1.763 0.044  N16 I5O 30 
I5O N26 N3  N 1  1 Y N N 1.336  23.473 2.651  1.927  1.903  0.612  N26 I5O 31 
I5O N32 N4  N 0  1 N N N -0.611 17.476 1.054  7.260  -1.390 -0.660 N32 I5O 32 
I5O O33 O1  O 0  1 N N N -1.669 16.975 1.152  7.657  -1.457 -1.809 O33 I5O 33 
I5O O34 O2  O 0  1 N N N 0.439  16.811 0.406  7.710  -2.144 0.185  O34 I5O 34 
I5O H1  H1  H 0  1 N N N 5.465  24.086 -3.505 -1.379 -4.366 0.500  H1  I5O 35 
I5O H2  H2  H 0  1 N N N -1.467 21.968 1.250  4.360  2.062  -1.650 H2  I5O 36 
I5O H3  H3  H 0  1 N N N -1.824 19.714 0.314  6.071  0.402  -2.267 H3  I5O 37 
I5O H4  H4  H 0  1 N N N 1.091  18.128 3.009  6.166  -0.997 1.761  H4  I5O 38 
I5O H5  H5  H 0  1 N N N 1.445  20.385 3.956  4.453  0.661  2.377  H5  I5O 39 
I5O H6  H6  H 0  1 N N N 4.666  31.053 0.941  -6.793 1.397  -1.737 H6  I5O 40 
I5O H7  H7  H 0  1 N N N 6.406  31.038 1.390  -6.959 0.608  -0.150 H7  I5O 41 
I5O H8  H8  H 0  1 N N N 5.895  30.487 -0.242 -7.094 2.378  -0.283 H8  I5O 42 
I5O H9  H9  H 0  1 N N N 6.660  26.144 4.076  -1.490 3.633  -1.062 H9  I5O 43 
I5O H10 H10 H 0  1 N N N 5.430  27.167 4.893  -2.285 4.408  0.329  H10 I5O 44 
I5O H11 H11 H 0  1 N N N 4.923  25.694 3.997  -1.163 3.049  0.587  H11 I5O 45 
I5O H12 H12 H 0  1 N N N 5.084  28.006 -3.550 -3.844 -5.091 0.162  H12 I5O 46 
I5O H13 H13 H 0  1 N N N 6.216  26.836 -4.308 -4.986 -3.893 0.815  H13 I5O 47 
I5O H14 H14 H 0  1 N N N 4.445  26.661 -4.554 -4.717 -4.002 -0.942 H14 I5O 48 
I5O H15 H15 H 0  1 N N N 5.107  22.652 0.126  0.842  -2.981 0.751  H15 I5O 49 
I5O H16 H16 H 0  1 N N N 4.474  22.204 -1.494 0.812  -1.507 -0.247 H16 I5O 50 
I5O H17 H17 H 0  1 N N N 6.242  22.392 -1.241 0.541  -1.398 1.509  H17 I5O 51 
I5O H18 H18 H 0  1 N N N 6.044  29.375 3.457  -4.810 3.800  -0.541 H18 I5O 52 
I5O H20 H20 H 0  1 N N N -0.709 23.300 3.019  3.400  2.779  1.821  H20 I5O 53 
I5O H21 H21 H 0  1 N N N 0.366  22.640 4.297  3.359  3.361  0.140  H21 I5O 54 
I5O H22 H22 H 0  1 N N N 1.144  25.020 4.027  1.806  2.565  -1.352 H22 I5O 55 
I5O H23 H23 H 0  1 N N N 3.034  26.337 3.114  -0.436 1.613  -1.707 H23 I5O 56 
I5O H24 H24 H 0  1 N N N 3.558  23.245 0.211  -0.328 0.189  2.350  H24 I5O 57 
I5O H25 H25 H 0  1 N N N 1.675  22.027 1.198  1.910  1.191  2.562  H25 I5O 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 
I5O C05 C10 SING N N 1  
I5O C11 C10 SING N N 2  
I5O C11 C12 DOUB N N 3  
I5O C10 N16 DOUB N N 4  
I5O F01 B15 SING N N 5  
I5O C12 C06 SING N N 6  
I5O C12 C17 SING N N 7  
I5O N16 B15 SING N N 8  
I5O N16 C17 SING N N 9  
I5O F02 B15 SING N N 10 
I5O B15 N14 SING N N 11 
I5O C17 C18 DOUB N N 12 
I5O O34 N32 DOUB N N 13 
I5O N14 C09 SING Y N 14 
I5O N14 C13 SING Y N 15 
I5O C03 C09 SING N N 16 
I5O C18 C13 SING N N 17 
I5O C18 C29 SING N N 18 
I5O N32 O33 DOUB N N 19 
I5O N32 C21 SING N N 20 
I5O C30 C29 DOUB Y N 21 
I5O C30 C31 SING Y N 22 
I5O C20 C21 DOUB Y N 23 
I5O C20 C19 SING Y N 24 
I5O C09 C08 DOUB Y N 25 
I5O C13 C07 DOUB Y N 26 
I5O C29 C28 SING Y N 27 
I5O C21 C22 SING Y N 28 
I5O C31 N26 DOUB Y N 29 
I5O C19 C24 DOUB Y N 30 
I5O C22 C23 DOUB Y N 31 
I5O C24 C23 SING Y N 32 
I5O C24 C25 SING N N 33 
I5O N26 C27 SING Y N 34 
I5O N26 C25 SING N N 35 
I5O C08 C07 SING Y N 36 
I5O C28 C27 DOUB Y N 37 
I5O C07 C04 SING N N 38 
I5O C11 H1  SING N N 39 
I5O C19 H2  SING N N 40 
I5O C20 H3  SING N N 41 
I5O C22 H4  SING N N 42 
I5O C23 H5  SING N N 43 
I5O C03 H6  SING N N 44 
I5O C03 H7  SING N N 45 
I5O C03 H8  SING N N 46 
I5O C04 H9  SING N N 47 
I5O C04 H10 SING N N 48 
I5O C04 H11 SING N N 49 
I5O C05 H12 SING N N 50 
I5O C05 H13 SING N N 51 
I5O C05 H14 SING N N 52 
I5O C06 H15 SING N N 53 
I5O C06 H16 SING N N 54 
I5O C06 H17 SING N N 55 
I5O C08 H18 SING N N 56 
I5O C25 H20 SING N N 57 
I5O C25 H21 SING N N 58 
I5O C27 H22 SING N N 59 
I5O C28 H23 SING N N 60 
I5O C30 H24 SING N N 61 
I5O C31 H25 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 
I5O InChI            InChI                1.03  "InChI=1S/C25H24BF2N4O2/c1-16-13-18(3)30-24(16)23(25-17(2)14-19(4)31(25)26(30,27)28)21-9-11-29(12-10-21)15-20-5-7-22(8-6-20)32(33)34/h5-14H,15H2,1-4H3/q+1" 
I5O InChIKey         InChI                1.03  SSXQFDMKTYXSAZ-UHFFFAOYSA-N                                                                                                                                 
I5O SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4"                                                                              
I5O SMILES           CACTVS               3.385 "Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4"                                                                              
I5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F"                                                                              
I5O SMILES           "OpenEye OEToolkits" 2.0.7 "[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           I5O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I5O "Create component" 2022-06-10 PDBJ 
I5O "Initial release"  2023-05-31 RCSB 
# 
