data_I25
# 
_chem_comp.id                                    I25 
_chem_comp.name                                  "(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H34 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-18 
_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                        426.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I25 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
I25 O17  O17  O 0 1 N N N 16.545 -11.029 17.385 1.377  2.515  -2.353 O17  I25 1  
I25 C15  C15  C 0 1 N N N 16.029 -12.189 17.559 1.789  1.329  -1.878 C15  I25 2  
I25 O16  O16  O 0 1 N N N 16.024 -13.121 16.685 2.228  0.495  -2.633 O16  I25 3  
I25 C13  C13  C 0 1 N N R 15.430 -12.495 18.892 1.702  1.037  -0.402 C13  I25 4  
I25 N14  N14  N 0 1 N N N 15.036 -11.226 19.537 2.209  -0.312 -0.140 N14  I25 5  
I25 C1   C1   C 0 1 Y N N 14.104 -11.253 20.569 3.574  -0.522 0.035  C1   I25 6  
I25 C6   C6   C 0 1 Y N N 13.739 -10.018 21.133 4.054  -1.804 0.283  C6   I25 7  
I25 C4   C4   C 0 1 Y N N 12.825 -10.004 22.167 5.404  -2.014 0.456  C4   I25 8  
I25 C3   C3   C 0 1 Y N N 12.288 -11.205 22.623 6.292  -0.938 0.382  C3   I25 9  
I25 C18  C18  C 0 1 N N N 11.331 -11.152 23.696 7.742  -1.161 0.567  C18  I25 10 
I25 N20  N20  N 0 1 N N N 10.556 -12.210 24.008 8.193  -2.362 0.799  N20  I25 11 
I25 N19  N19  N 0 1 N N N 11.160 -10.030 24.426 8.617  -0.098 0.493  N19  I25 12 
I25 C5   C5   C 0 1 Y N N 12.646 -12.448 22.052 5.807  0.347  0.132  C5   I25 13 
I25 C2   C2   C 0 1 Y N N 13.562 -12.470 21.010 4.457  0.551  -0.046 C2   I25 14 
I25 C11  C11  C 0 1 Y N N 16.454 -13.268 19.664 0.266  1.130  0.045  C11  I25 15 
I25 C8   C8   C 0 1 Y N N 16.185 -14.599 19.974 -0.596 0.074  -0.179 C8   I25 16 
I25 C9   C9   C 0 1 Y N N 17.675 -12.692 20.023 -0.186 2.269  0.684  C9   I25 17 
I25 C10  C10  C 0 1 Y N N 18.620 -13.448 20.729 -1.503 2.358  1.096  C10  I25 18 
I25 C21  C21  C 0 1 N N N 19.939 -12.855 21.122 -1.993 3.601  1.792  C21  I25 19 
I25 C22  C22  C 0 1 N N N 20.847 -12.780 19.886 -2.518 4.594  0.753  C22  I25 20 
I25 C12  C12  C 0 1 Y N N 18.363 -14.781 21.054 -2.371 1.307  0.869  C12  I25 21 
I25 C7   C7   C 0 1 Y N N 17.143 -15.335 20.678 -1.918 0.160  0.233  C7   I25 22 
I25 O23  O23  O 0 1 N N N 16.869 -16.644 20.990 -2.769 -0.877 0.013  O23  I25 23 
I25 C24  C24  C 0 1 N N N 16.859 -17.508 19.845 -4.115 -0.719 0.464  C24  I25 24 
I25 C25  C25  C 0 1 N N N 16.314 -18.930 20.098 -4.916 -1.979 0.131  C25  I25 25 
I25 C26  C26  C 0 1 N N N 15.716 -19.087 21.504 -4.908 -2.203 -1.383 C26  I25 26 
I25 C27  C27  C 0 1 N N N 15.194 -19.195 19.088 -4.283 -3.184 0.828  C27  I25 27 
I25 C28  C28  C 0 1 N N N 17.400 -19.995 19.857 -6.358 -1.809 0.613  C28  I25 28 
I25 N29  N29  N 0 1 N N N 18.687 -19.732 20.542 -6.980 -0.679 -0.090 N29  I25 29 
I25 C31  C31  C 0 1 N N N 19.806 -19.718 19.571 -7.555 -1.109 -1.372 C31  I25 30 
I25 C30  C30  C 0 1 N N N 18.946 -20.744 21.584 -7.995 -0.030 0.751  C30  I25 31 
I25 H17  H17  H 0 1 N N N 16.918 -10.975 16.513 1.452  2.655  -3.306 H17  I25 32 
I25 H13  H13  H 0 1 N N N 14.518 -13.106 18.826 2.301  1.763  0.148  H13  I25 33 
I25 H14  H14  H 0 1 N N N 15.872 -10.834 19.922 1.593  -1.060 -0.088 H14  I25 34 
I25 H6   H6   H 0 1 N N N 14.166 -9.097  20.764 3.367  -2.635 0.341  H6   I25 35 
I25 H2   H2   H 0 1 N N N 13.851 -13.403 20.549 4.082  1.544  -0.243 H2   I25 36 
I25 H4   H4   H 0 1 N N N 12.529 -9.069  22.619 5.776  -3.009 0.649  H4   I25 37 
I25 H5   H5   H 0 1 N N N 12.213 -13.366 22.421 6.492  1.181  0.075  H5   I25 38 
I25 H20  H20  H 0 1 N N N 9.964  -11.970 24.777 9.144  -2.507 0.920  H20  I25 39 
I25 H191 1H19 H 0 0 N N N 11.784 -9.322  24.095 8.281  0.795  0.320  H191 I25 40 
I25 H192 2H19 H 0 0 N N N 10.511 -9.923  25.179 9.568  -0.244 0.614  H192 I25 41 
I25 H8   H8   H 0 1 N N N 15.252 -15.055 19.676 -0.242 -0.818 -0.675 H8   I25 42 
I25 H9   H9   H 0 1 N N N 17.890 -11.667 19.757 0.491  3.092  0.863  H9   I25 43 
I25 H211 1H21 H 0 0 N N N 19.783 -11.844 21.526 -2.795 3.340  2.482  H211 I25 44 
I25 H212 2H21 H 0 0 N N N 20.412 -13.484 21.891 -1.171 4.056  2.345  H212 I25 45 
I25 H12  H12  H 0 1 N N N 19.095 -15.370 21.586 -3.400 1.377  1.191  H12  I25 46 
I25 H221 1H22 H 0 0 N N N 20.228 -12.762 18.977 -1.717 4.856  0.062  H221 I25 47 
I25 H222 2H22 H 0 0 N N N 21.456 -11.865 19.933 -3.340 4.140  0.200  H222 I25 48 
I25 H223 3H22 H 0 0 N N N 21.507 -13.659 19.863 -2.872 5.494  1.256  H223 I25 49 
I25 H241 1H24 H 0 0 N N N 16.222 -17.039 19.080 -4.121 -0.559 1.542  H241 I25 50 
I25 H242 2H24 H 0 0 N N N 17.909 -17.630 19.542 -4.566 0.140  -0.034 H242 I25 51 
I25 H261 1H26 H 0 0 N N N 16.527 -19.125 22.246 -3.900 -2.462 -1.706 H261 I25 52 
I25 H262 2H26 H 0 0 N N N 15.060 -18.231 21.721 -5.590 -3.016 -1.633 H262 I25 53 
I25 H263 3H26 H 0 0 N N N 15.132 -20.018 21.552 -5.229 -1.292 -1.887 H263 I25 54 
I25 H271 1H27 H 0 0 N N N 14.231 -19.259 19.616 -4.366 -3.064 1.909  H271 I25 55 
I25 H272 2H27 H 0 0 N N N 15.158 -18.374 18.357 -4.801 -4.094 0.523  H272 I25 56 
I25 H273 3H27 H 0 0 N N N 15.389 -20.143 18.565 -3.232 -3.254 0.551  H273 I25 57 
I25 H281 1H28 H 0 0 N N N 17.014 -20.957 20.225 -6.920 -2.720 0.406  H281 I25 58 
I25 H282 2H28 H 0 0 N N N 17.612 -19.989 18.778 -6.362 -1.616 1.686  H282 I25 59 
I25 H311 1H31 H 0 0 N N N 19.404 -19.715 18.547 -8.390 -1.785 -1.187 H311 I25 60 
I25 H312 2H31 H 0 0 N N N 20.416 -18.816 19.728 -7.908 -0.237 -1.922 H312 I25 61 
I25 H313 3H31 H 0 0 N N N 20.429 -20.613 19.717 -6.793 -1.624 -1.957 H313 I25 62 
I25 H301 1H30 H 0 0 N N N 19.010 -21.740 21.121 -7.528 0.340  1.663  H301 I25 63 
I25 H302 2H30 H 0 0 N N N 19.895 -20.514 22.091 -8.439 0.803  0.206  H302 I25 64 
I25 H303 3H30 H 0 0 N N N 18.126 -20.733 22.317 -8.770 -0.752 1.007  H303 I25 65 
# 
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 
I25 O17 C15  SING N N 1  
I25 O17 H17  SING N N 2  
I25 C15 O16  DOUB N N 3  
I25 C15 C13  SING N N 4  
I25 C13 N14  SING N N 5  
I25 C13 C11  SING N N 6  
I25 C13 H13  SING N N 7  
I25 N14 C1   SING N N 8  
I25 N14 H14  SING N N 9  
I25 C1  C6   SING Y N 10 
I25 C1  C2   DOUB Y N 11 
I25 C6  C4   DOUB Y N 12 
I25 C6  H6   SING N N 13 
I25 C4  C3   SING Y N 14 
I25 C4  H4   SING N N 15 
I25 C3  C18  SING N N 16 
I25 C3  C5   DOUB Y N 17 
I25 C18 N20  DOUB N N 18 
I25 C18 N19  SING N N 19 
I25 N20 H20  SING N N 20 
I25 N19 H191 SING N N 21 
I25 N19 H192 SING N N 22 
I25 C5  C2   SING Y N 23 
I25 C5  H5   SING N N 24 
I25 C2  H2   SING N N 25 
I25 C11 C8   SING Y N 26 
I25 C11 C9   DOUB Y N 27 
I25 C8  C7   DOUB Y N 28 
I25 C8  H8   SING N N 29 
I25 C9  C10  SING Y N 30 
I25 C9  H9   SING N N 31 
I25 C10 C21  SING N N 32 
I25 C10 C12  DOUB Y N 33 
I25 C21 C22  SING N N 34 
I25 C21 H211 SING N N 35 
I25 C21 H212 SING N N 36 
I25 C22 H221 SING N N 37 
I25 C22 H222 SING N N 38 
I25 C22 H223 SING N N 39 
I25 C12 C7   SING Y N 40 
I25 C12 H12  SING N N 41 
I25 C7  O23  SING N N 42 
I25 O23 C24  SING N N 43 
I25 C24 C25  SING N N 44 
I25 C24 H241 SING N N 45 
I25 C24 H242 SING N N 46 
I25 C25 C26  SING N N 47 
I25 C25 C27  SING N N 48 
I25 C25 C28  SING N N 49 
I25 C26 H261 SING N N 50 
I25 C26 H262 SING N N 51 
I25 C26 H263 SING N N 52 
I25 C27 H271 SING N N 53 
I25 C27 H272 SING N N 54 
I25 C27 H273 SING N N 55 
I25 C28 N29  SING N N 56 
I25 C28 H281 SING N N 57 
I25 C28 H282 SING N N 58 
I25 N29 C31  SING N N 59 
I25 N29 C30  SING N N 60 
I25 C31 H311 SING N N 61 
I25 C31 H312 SING N N 62 
I25 C31 H313 SING N N 63 
I25 C30 H301 SING N N 64 
I25 C30 H302 SING N N 65 
I25 C30 H303 SING N N 66 
# 
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 
I25 SMILES           ACDLabs              10.04 O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc2ccc(C(=[N@H])N)cc2                                                                                                                                      
I25 InChI            InChI                1.02b InChI=1/C24H34N4O3/c1-6-16-11-18(13-20(12-16)31-15-24(2,3)14-28(4)5)21(23(29)30)27-19-9-7-17(8-10-19)22(25)26/h7-13,21,27H,6,14-15H2,1-5H3,(H3,25,26)(H,29,30)/t21-/m1/s1/f/h25,29H,26H2/b25-22- 
I25 InChIKey         InChI                1.02b VVVFEPKRHINSIE-UDANTZIODE                                                                                                                                                                        
I25 SMILES_CANONICAL CACTVS               3.341 CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O                                                                                                                                     
I25 SMILES           CACTVS               3.341 CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O                                                                                                                                       
I25 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)\N                                                                                                                                
I25 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)NC(c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N                                                                                                                                       
# 
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 
I25 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}ethanoic acid"      
I25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(4-carbamimidoylphenyl)amino]-2-[3-(3-dimethylamino-2,2-dimethyl-propoxy)-5-ethyl-phenyl]ethanoic acid" 
# 
