data_F2I
# 
_chem_comp.id                                    F2I 
_chem_comp.name                                  "N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 F2 I N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        677.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F2I 
_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        ? 
_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 
F2I N1   N1   N 0 1 N N N 14.192 -4.572  17.080 0.383  1.761  4.067  N1   F2I 1  
F2I C4   C4   C 0 1 Y N N 13.338 -3.042  18.819 -0.805 3.000  2.347  C4   F2I 2  
F2I C5   C5   C 0 1 Y N N 12.258 -2.651  17.976 -2.003 2.445  2.747  C5   F2I 3  
F2I C6   C6   C 0 1 N N N 10.329 -1.091  17.411 -4.470 2.437  2.686  C6   F2I 4  
F2I C7   C7   C 0 1 N N N 13.166 -0.356  21.573 -1.898 5.820  0.115  C7   F2I 5  
F2I C8   C8   C 0 1 N N N 14.132 -4.258  18.443 0.462  2.408  2.846  C8   F2I 6  
F2I C10  C10  C 0 1 N N N 8.897  -3.102  17.997 -4.495 3.982  4.665  C10  F2I 7  
F2I C13  C13  C 0 1 N N N 7.631  -2.836  18.841 -3.596 3.422  5.762  C13  F2I 8  
F2I C15  C15  C 0 1 N N S 14.867 -5.760  16.489 1.538  1.154  4.698  C15  F2I 9  
F2I C17  C17  C 0 1 N N N 13.842 -6.318  15.475 1.805  1.870  6.036  C17  F2I 10 
F2I C20  C20  C 0 1 Y N N 19.726 -5.777  18.262 -1.325 -4.026 6.746  C20  F2I 11 
F2I C21  C21  C 0 1 Y N N 19.735 -5.804  19.683 -0.674 -4.746 7.742  C21  F2I 12 
F2I C22  C22  C 0 1 Y N N 19.923 -7.031  20.377 -0.860 -6.125 7.830  C22  F2I 13 
F2I C24  C24  C 0 1 Y N N 20.097 -8.248  18.239 -2.346 -6.046 5.926  C24  F2I 14 
F2I C26  C26  C 0 1 Y N N 11.267 -7.638  18.070 4.379  4.624  5.727  C26  F2I 15 
F2I C28  C28  C 0 1 Y N N 12.524 -6.633  16.180 2.425  3.237  5.886  C28  F2I 16 
F2I C    C    C 0 1 Y N N 11.476 -1.517  18.305 -3.193 3.002  2.279  C    F2I 17 
F2I C1   C1   C 0 1 Y N N 11.775 -0.770  19.480 -3.159 4.102  1.422  C1   F2I 18 
F2I C2   C2   C 0 1 Y N N 12.853 -1.154  20.328 -1.935 4.645  1.032  C2   F2I 19 
F2I C3   C3   C 0 1 Y N N 13.632 -2.295  19.991 -0.744 4.088  1.500  C3   F2I 20 
F2I O    O    O 0 1 N N N 10.373 0.041   16.958 -4.946 1.548  1.967  O    F2I 21 
F2I N    N    N 0 1 N N N 9.220  -1.964  17.109 -5.094 2.931  3.846  N    F2I 22 
F2I C9   C9   C 0 1 N N N 8.369  -1.681  15.920 -6.380 2.427  4.309  C9   F2I 23 
F2I C11  C11  C 0 1 N N N 9.131  -1.745  14.581 -7.553 3.204  3.722  C11  F2I 24 
F2I C12  C12  C 0 1 N N N 9.360  -3.186  14.114 -8.900 2.698  4.218  C12  F2I 25 
F2I C14  C14  C 0 1 N N N 7.855  -1.746  19.900 -2.984 4.509  6.633  C14  F2I 26 
F2I O1   O1   O 0 1 N N N 14.665 -4.959  19.294 1.487  2.536  2.182  O1   F2I 27 
F2I C16  C16  C 0 1 N N R 16.242 -5.420  15.881 1.343  -0.372 4.840  C16  F2I 28 
F2I C18  C18  C 0 1 N N N 17.204 -4.986  16.978 0.136  -0.726 5.714  C18  F2I 29 
F2I N2   N2   N 0 1 N N N 18.527 -4.726  16.431 -0.007 -2.199 5.796  N2   F2I 30 
F2I C19  C19  C 0 1 N N N 19.501 -4.461  17.484 -1.124 -2.541 6.652  C19  F2I 31 
F2I C23  C23  C 0 1 Y N N 20.103 -8.249  19.660 -1.696 -6.775 6.922  C23  F2I 32 
F2I C25  C25  C 0 1 Y N N 19.910 -7.017  17.546 -2.159 -4.667 5.838  C25  F2I 33 
F2I I    I    I 0 1 N N N 20.351 -10.046 17.177 -3.592 -7.015 4.575  I    F2I 34 
F2I C27  C27  C 0 1 Y N N 12.496 -7.363  17.416 3.806  3.359  5.864  C27  F2I 35 
F2I C29  C29  C 0 1 Y N N 11.302 -6.194  15.625 1.603  4.348  5.774  C29  F2I 36 
F2I C30  C30  C 0 1 Y N N 10.070 -6.471  16.277 2.176  5.612  5.637  C30  F2I 37 
F2I C31  C31  C 0 1 Y N N 10.049 -7.191  17.499 3.564  5.750  5.613  C31  F2I 38 
F2I F    F    F 0 1 N N N 11.263 -8.306  19.205 5.711  4.756  5.704  F    F2I 39 
F2I F1   F1   F 0 1 N N N 8.952  -6.052  15.744 1.394  6.694  5.530  F1   F2I 40 
F2I O2   O2   O 0 1 N N N 16.788 -6.577  15.322 1.173  -0.946 3.544  O2   F2I 41 
F2I HN1  HN1  H 0 1 N N N 13.741 -3.942  16.447 -0.484 1.748  4.591  HN1  F2I 42 
F2I H5   H5   H 0 1 N N N 12.035 -3.220  17.085 -2.030 1.588  3.416  H5   F2I 43 
F2I H71  1H7  H 0 1 N N N 13.242 -1.035  22.435 -2.916 6.137  -0.141 H71  F2I 44 
F2I H72  2H7  H 0 1 N N N 14.121 0.174   21.438 -1.375 6.668  0.575  H72  F2I 45 
F2I H73  3H7  H 0 1 N N N 12.363 0.374   21.752 -1.363 5.584  -0.814 H73  F2I 46 
F2I H101 1H10 H 0 0 N N N 8.725  -3.994  17.377 -5.318 4.550  5.109  H101 F2I 47 
F2I H102 2H10 H 0 0 N N N 9.742  -3.248  18.686 -3.940 4.650  3.999  H102 F2I 48 
F2I H131 1H13 H 0 0 N N N 6.824  -2.510  18.168 -4.189 2.755  6.398  H131 F2I 49 
F2I H132 2H13 H 0 0 N N N 7.372  -3.768  19.365 -2.793 2.820  5.320  H132 F2I 50 
F2I H15  H15  H 0 1 N N N 15.126 -6.518  17.242 2.376  1.335  4.013  H15  F2I 51 
F2I H171 1H17 H 0 0 N N N 14.242 -7.239  15.024 0.880  1.936  6.624  H171 F2I 52 
F2I H172 2H17 H 0 0 N N N 13.662 -5.565  14.694 2.484  1.260  6.649  H172 F2I 53 
F2I H21  H21  H 0 1 N N N 19.598 -4.888  20.239 -0.021 -4.247 8.453  H21  F2I 54 
F2I H22  H22  H 0 1 N N N 19.929 -7.040  21.457 -0.354 -6.693 8.605  H22  F2I 55 
F2I H1   H1   H 0 1 N N N 11.179 0.095   19.730 -4.086 4.537  1.056  H1   F2I 56 
F2I H3   H3   H 0 1 N N N 14.450 -2.595  20.629 0.210  4.512  1.195  H3   F2I 57 
F2I H91  1H9  H 0 1 N N N 7.956  -0.667  16.029 -6.383 2.512  5.400  H91  F2I 58 
F2I H92  2H9  H 0 1 N N N 7.591  -2.458  15.887 -6.437 1.365  4.050  H92  F2I 59 
F2I H111 1H11 H 0 0 N N N 10.109 -1.259  14.711 -7.452 4.260  3.999  H111 F2I 60 
F2I H112 2H11 H 0 0 N N N 8.523  -1.234  13.820 -7.529 3.152  2.627  H112 F2I 61 
F2I H121 1H12 H 0 0 N N N 9.415  -3.212  13.016 -8.960 2.747  5.310  H121 F2I 62 
F2I H122 2H12 H 0 0 N N N 10.303 -3.563  14.537 -9.707 3.313  3.807  H122 F2I 63 
F2I H123 3H12 H 0 0 N N N 8.527  -3.818  14.454 -9.076 1.663  3.908  H123 F2I 64 
F2I H141 1H14 H 0 0 N N N 7.909  -2.208  20.897 -3.762 5.123  7.098  H141 F2I 65 
F2I H142 2H14 H 0 0 N N N 8.797  -1.219  19.689 -2.386 4.059  7.432  H142 F2I 66 
F2I H143 3H14 H 0 0 N N N 7.020  -1.031  19.872 -2.329 5.165  6.052  H143 F2I 67 
F2I H16  H16  H 0 1 N N N 16.105 -4.623  15.135 2.249  -0.810 5.275  H16  F2I 68 
F2I H181 1H18 H 0 0 N N N 16.823 -4.067  17.447 -0.794 -0.325 5.299  H181 F2I 69 
F2I H182 2H18 H 0 0 N N N 17.281 -5.794  17.721 0.265  -0.348 6.734  H182 F2I 70 
F2I HN2  HN2  H 0 1 N N N 18.824 -5.528  15.912 -0.162 -2.548 4.860  HN2  F2I 71 
F2I H191 1H19 H 0 0 N N N 20.448 -4.117  17.043 -2.019 -2.055 6.250  H191 F2I 72 
F2I H192 2H19 H 0 0 N N N 19.131 -3.675  18.159 -0.934 -2.107 7.640  H192 F2I 73 
F2I H23  H23  H 0 1 N N N 20.244 -9.175  20.198 -1.827 -7.851 7.009  H23  F2I 74 
F2I H25  H25  H 0 1 N N N 19.906 -7.012  16.466 -2.661 -4.088 5.065  H25  F2I 75 
F2I H27  H27  H 0 1 N N N 13.422 -7.707  17.853 4.449  2.488  5.952  H27  F2I 76 
F2I H29  H29  H 0 1 N N N 11.304 -5.643  14.696 0.521  4.250  5.793  H29  F2I 77 
F2I H31  H31  H 0 1 N N N 9.110  -7.397  17.992 4.010  6.734  5.507  H31  F2I 78 
F2I HO2  HO2  H 0 1 N N N 16.912 -6.450  14.389 2.060  -1.023 3.161  HO2  F2I 79 
# 
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 
F2I N1  C15  SING N N 1  
F2I N1  C8   SING N N 2  
F2I N1  HN1  SING N N 3  
F2I C4  C5   SING Y N 4  
F2I C4  C8   SING N N 5  
F2I C4  C3   DOUB Y N 6  
F2I C5  C    DOUB Y N 7  
F2I C5  H5   SING N N 8  
F2I C6  O    DOUB N N 9  
F2I C6  N    SING N N 10 
F2I C6  C    SING N N 11 
F2I C7  C2   SING N N 12 
F2I C7  H71  SING N N 13 
F2I C7  H72  SING N N 14 
F2I C7  H73  SING N N 15 
F2I C8  O1   DOUB N N 16 
F2I C10 N    SING N N 17 
F2I C10 C13  SING N N 18 
F2I C10 H101 SING N N 19 
F2I C10 H102 SING N N 20 
F2I C13 C14  SING N N 21 
F2I C13 H131 SING N N 22 
F2I C13 H132 SING N N 23 
F2I C15 C17  SING N N 24 
F2I C15 C16  SING N N 25 
F2I C15 H15  SING N N 26 
F2I C17 C28  SING N N 27 
F2I C17 H171 SING N N 28 
F2I C17 H172 SING N N 29 
F2I C20 C19  SING N N 30 
F2I C20 C25  SING Y N 31 
F2I C20 C21  DOUB Y N 32 
F2I C21 C22  SING Y N 33 
F2I C21 H21  SING N N 34 
F2I C22 C23  DOUB Y N 35 
F2I C22 H22  SING N N 36 
F2I C24 I    SING N N 37 
F2I C24 C25  DOUB Y N 38 
F2I C24 C23  SING Y N 39 
F2I C26 C27  DOUB Y N 40 
F2I C26 C31  SING Y N 41 
F2I C26 F    SING N N 42 
F2I C28 C29  DOUB Y N 43 
F2I C28 C27  SING Y N 44 
F2I C   C1   SING Y N 45 
F2I C1  C2   DOUB Y N 46 
F2I C1  H1   SING N N 47 
F2I C2  C3   SING Y N 48 
F2I C3  H3   SING N N 49 
F2I N   C9   SING N N 50 
F2I C9  C11  SING N N 51 
F2I C9  H91  SING N N 52 
F2I C9  H92  SING N N 53 
F2I C11 C12  SING N N 54 
F2I C11 H111 SING N N 55 
F2I C11 H112 SING N N 56 
F2I C12 H121 SING N N 57 
F2I C12 H122 SING N N 58 
F2I C12 H123 SING N N 59 
F2I C14 H141 SING N N 60 
F2I C14 H142 SING N N 61 
F2I C14 H143 SING N N 62 
F2I C16 O2   SING N N 63 
F2I C16 C18  SING N N 64 
F2I C16 H16  SING N N 65 
F2I C18 N2   SING N N 66 
F2I C18 H181 SING N N 67 
F2I C18 H182 SING N N 68 
F2I N2  C19  SING N N 69 
F2I N2  HN2  SING N N 70 
F2I C19 H191 SING N N 71 
F2I C19 H192 SING N N 72 
F2I C23 H23  SING N N 73 
F2I C25 H25  SING N N 74 
F2I C27 H27  SING N N 75 
F2I C29 C30  SING Y N 76 
F2I C29 H29  SING N N 77 
F2I C30 F1   SING N N 78 
F2I C30 C31  DOUB Y N 79 
F2I C31 H31  SING N N 80 
F2I O2  HO2  SING N N 81 
# 
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 
F2I SMILES           ACDLabs              10.04 Ic1cc(ccc1)CNCC(O)C(NC(=O)c2cc(cc(C(=O)N(CCC)CCC)c2)C)Cc3cc(F)cc(F)c3 
F2I InChI            InChI                1.02b 
InChI=1/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1/f/h37H 
F2I InChIKey         InChI                1.02b FSQSHDXWJKXBPP-ABFVWPKPDU 
F2I SMILES_CANONICAL CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(I)c3 
F2I SMILES           CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(I)c3 
F2I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)I)O)C 
F2I SMILES           "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)I)O)C 
# 
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 
F2I "SYSTEMATIC NAME" ACDLabs              10.04 "N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-iodobenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide"            
F2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-N,N-dipropyl-benzene-1,3-dicarboxamide" 
# 
