data_IH4
# 
_chem_comp.id                                    IH4 
_chem_comp.name                                  N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H44 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-08 
_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                        592.770 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IH4 
_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        2BJU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IH4 O27  O27  O 0 1 N N N -0.891  68.947 3.256  -2.891 -1.524 8.003   O27  IH4 1  
IH4 C26  C26  C 0 1 N N N -1.840  68.267 2.857  -2.540 -0.838 8.934   C26  IH4 2  
IH4 O28  O28  O 0 1 N N N -3.022  68.879 2.553  -2.843 -1.203 10.189  O28  IH4 3  
IH4 C29  C29  C 0 1 N N N -3.009  70.280 2.864  -3.593 -2.423 10.429  C29  IH4 4  
IH4 C25  C25  C 0 1 N N N -1.631  66.792 2.517  -1.762 0.428  8.684   C25  IH4 5  
IH4 C24  C24  C 0 1 Y N N -2.135  65.806 3.564  -1.555 0.607  7.202   C24  IH4 6  
IH4 C30  C30  C 0 1 Y N N -3.491  65.656 3.796  -2.487 1.306  6.457   C30  IH4 7  
IH4 C31  C31  C 0 1 Y N N -3.918  64.764 4.770  -2.303 1.474  5.099   C31  IH4 8  
IH4 C23  C23  C 0 1 Y N N -1.241  65.033 4.295  -0.435 0.072  6.593   C23  IH4 9  
IH4 C22  C22  C 0 1 Y N N -1.691  64.142 5.257  -0.244 0.228  5.235   C22  IH4 10 
IH4 C21  C21  C 0 1 Y N N -3.043  63.991 5.517  -1.176 0.937  4.480   C21  IH4 11 
IH4 C20  C20  C 0 1 Y N N -3.538  63.040 6.511  -0.973 1.114  3.021   C20  IH4 12 
IH4 C32  C32  C 0 1 Y N N -2.969  61.783 6.633  0.300  1.375  2.519   C32  IH4 13 
IH4 C33  C33  C 0 1 Y N N -3.434  60.879 7.562  0.483  1.538  1.161   C33  IH4 14 
IH4 C19  C19  C 0 1 Y N N -4.598  63.351 7.369  -2.055 1.020  2.148   C19  IH4 15 
IH4 C18  C18  C 0 1 Y N N -5.078  62.455 8.300  -1.860 1.191  0.792   C18  IH4 16 
IH4 C17  C17  C 0 1 Y N N -4.485  61.193 8.409  -0.593 1.444  0.298   C17  IH4 17 
IH4 C16  C16  C 0 1 N N N -4.952  60.154 9.404  -0.387 1.624  -1.183  C16  IH4 18 
IH4 N3   N3   N 0 1 N N N -5.038  60.734 10.738 -0.094 0.326  -1.796  N3   IH4 19 
IH4 C2   C2   C 0 1 N N N -6.333  60.949 11.339 -1.100 -0.442 -2.258  C2   IH4 20 
IH4 C34  C34  C 0 1 Y N N -7.587  60.685 10.528 -1.601 -0.255 -3.637  C34  IH4 21 
IH4 C35  C35  C 0 1 Y N N -8.109  59.403 10.397 -1.135 0.806  -4.413  C35  IH4 22 
IH4 C36  C36  C 0 1 Y N N -9.329  59.229 9.769  -1.605 0.975  -5.699  C36  IH4 23 
IH4 C37  C37  C 0 1 Y N N -10.034 60.322 9.292  -2.537 0.094  -6.219  C37  IH4 24 
IH4 C43  C43  C 0 1 Y N N -9.497  61.599 9.410  -3.007 -0.957 -5.453  C43  IH4 25 
IH4 C44  C44  C 0 1 Y N N -8.274  61.774 10.042 -2.540 -1.140 -4.167  C44  IH4 26 
IH4 C38  C38  C 0 1 N N N -11.381 60.145 8.583  -3.047 0.285  -7.624  C38  IH4 27 
IH4 C39  C39  C 0 1 N N N -11.202 59.899 7.079  -2.153 -0.482 -8.600  C39  IH4 28 
IH4 C40  C40  C 0 1 N N N -12.535 59.795 6.351  -2.670 -0.289 -10.027 C40  IH4 29 
IH4 C41  C41  C 0 1 N N N -12.330 59.545 4.856  -1.776 -1.057 -11.002 C41  IH4 30 
IH4 C42  C42  C 0 1 N N N -13.655 59.471 4.096  -2.294 -0.863 -12.429 C42  IH4 31 
IH4 O1   O1   O 0 1 N N N -6.438  61.357 12.514 -1.597 -1.289 -1.541  O1   IH4 32 
IH4 C4   C4   C 0 1 N N N -3.876  61.000 11.589 1.290  -0.136 -1.907  C4   IH4 33 
IH4 C5   C5   C 0 1 N N N -3.497  59.731 12.330 2.148  0.962  -2.542  C5   IH4 34 
IH4 C6   C6   C 0 1 N N N -2.374  60.104 13.323 3.612  0.517  -2.550  C6   IH4 35 
IH4 N7   N7   N 0 1 N N N -1.236  60.738 12.605 4.074  0.308  -1.174  N7   IH4 36 
IH4 C14  C14  C 0 1 N N N -1.634  61.888 11.769 3.319  -0.823 -0.626  C14  IH4 37 
IH4 C15  C15  C 0 1 N N N -2.703  61.474 10.765 1.839  -0.451 -0.512  C15  IH4 38 
IH4 C8   C8   C 0 1 N N N -0.300  61.392 13.559 5.476  -0.122 -1.260  C8   IH4 39 
IH4 C9   C9   C 0 1 Y N N 0.283   60.345 14.486 6.017  -0.355 0.126   C9   IH4 40 
IH4 N10  N10  N 0 1 Y N N -0.069  60.328 15.814 7.270  -0.758 0.425   N10  IH4 41 
IH4 C11  C11  C 0 1 Y N N 0.609   59.290 16.404 7.353  -0.848 1.788   C11  IH4 42 
IH4 C12  C12  C 0 1 Y N N 1.366   58.715 15.444 6.147  -0.497 2.275   C12  IH4 43 
IH4 N13  N13  N 0 1 Y N N 1.193   59.362 14.242 5.352  -0.196 1.238   N13  IH4 44 
IH4 H291 1H29 H 0 0 N N N -3.974  70.780 2.616  -3.742 -2.553 11.501  H291 IH4 45 
IH4 H292 2H29 H 0 0 N N N -2.152  70.794 2.369  -4.561 -2.358 9.933   H292 IH4 46 
IH4 H293 3H29 H 0 0 N N N -2.730  70.452 3.930  -3.038 -3.274 10.034  H293 IH4 47 
IH4 H251 1H25 H 0 0 N N N -0.556  66.599 2.295  -0.794 0.363  9.181   H251 IH4 48 
IH4 H252 2H25 H 0 0 N N N -2.081  66.560 1.524  -2.316 1.279  9.080   H252 IH4 49 
IH4 H30  H30  H 0 1 N N N -4.224  66.239 3.214  -3.360 1.722  6.938   H30  IH4 50 
IH4 H31  H31  H 0 1 N N N -5.001  64.666 4.958  -3.031 2.021  4.518   H31  IH4 51 
IH4 H23  H23  H 0 1 N N N -0.158  65.130 4.107  0.288  -0.473 7.180   H23  IH4 52 
IH4 H22  H22  H 0 1 N N N -0.960  63.543 5.825  0.630  -0.189 4.760   H22  IH4 53 
IH4 H32  H32  H 0 1 N N N -2.130  61.501 5.975  1.142  1.448  3.191   H32  IH4 54 
IH4 H33  H33  H 0 1 N N N -2.961  59.885 7.633  1.470  1.740  0.771   H33  IH4 55 
IH4 H19  H19  H 0 1 N N N -5.066  64.347 7.298  -3.044 0.819  2.531   H19  IH4 56 
IH4 H18  H18  H 0 1 N N N -5.923  62.731 8.953  -2.698 1.118  0.114   H18  IH4 57 
IH4 H161 1H16 H 0 0 N N N -4.309  59.243 9.387  0.448  2.303  -1.353  H161 IH4 58 
IH4 H162 2H16 H 0 0 N N N -5.913  59.683 9.093  -1.290 2.041  -1.627  H162 IH4 59 
IH4 H35  H35  H 0 1 N N N -7.556  58.534 10.790 -0.408 1.495  -4.008  H35  IH4 60 
IH4 H36  H36  H 0 1 N N N -9.743  58.214 9.647  -1.246 1.796  -6.301  H36  IH4 61 
IH4 H43  H43  H 0 1 N N N -10.040 62.468 9.003  -3.734 -1.641 -5.865  H43  IH4 62 
IH4 H44  H44  H 0 1 N N N -7.852  62.787 10.155 -2.905 -1.964 -3.572  H44  IH4 63 
IH4 H381 1H38 H 0 0 N N N -12.059 61.009 8.776  -3.032 1.345  -7.876  H381 IH4 64 
IH4 H382 2H38 H 0 0 N N N -11.988 59.339 9.058  -4.068 -0.090 -7.695  H382 IH4 65 
IH4 H391 1H39 H 0 0 N N N -10.568 59.002 6.890  -2.168 -1.543 -8.349  H391 IH4 66 
IH4 H392 2H39 H 0 0 N N N -10.550 60.677 6.618  -1.132 -0.107 -8.530  H392 IH4 67 
IH4 H401 1H40 H 0 0 N N N -13.173 60.691 6.533  -2.655 0.771  -10.278 H401 IH4 68 
IH4 H402 2H40 H 0 0 N N N -13.193 59.021 6.810  -3.691 -0.664 -10.097 H402 IH4 69 
IH4 H411 1H41 H 0 0 N N N -11.713 58.633 4.680  -1.791 -2.117 -10.751 H411 IH4 70 
IH4 H412 2H41 H 0 0 N N N -11.651 60.308 4.409  -0.755 -0.681 -10.932 H412 IH4 71 
IH4 H421 1H42 H 0 0 N N N -13.506 59.289 3.006  -1.657 -1.410 -13.124 H421 IH4 72 
IH4 H422 2H42 H 0 0 N N N -14.272 60.383 4.272  -3.315 -1.238 -12.499 H422 IH4 73 
IH4 H423 3H42 H 0 0 N N N -14.335 58.708 4.543  -2.279 0.197  -12.680 H423 IH4 74 
IH4 H4   H4   H 0 1 N N N -4.142  61.789 12.331 1.327  -1.031 -2.527  H4   IH4 75 
IH4 H5C1 1H5C H 0 0 N N N -3.218  58.893 11.649 1.816  1.139  -3.565  H5C1 IH4 76 
IH4 H5C2 2H5C H 0 0 N N N -4.367  59.234 12.820 2.050  1.881  -1.963  H5C2 IH4 77 
IH4 H6C1 1H6C H 0 0 N N N -2.046  59.227 13.928 3.704  -0.414 -3.109  H6C1 IH4 78 
IH4 H6C2 2H6C H 0 0 N N N -2.750  60.746 14.153 4.222  1.285  -3.025  H6C2 IH4 79 
IH4 H141 1H14 H 0 0 N N N -1.960  62.757 12.387 3.426  -1.684 -1.286  H141 IH4 80 
IH4 H142 2H14 H 0 0 N N N -0.756  62.360 11.269 3.707  -1.074 0.360   H142 IH4 81 
IH4 H151 1H15 H 0 0 N N N -2.964  62.275 10.035 1.732  0.424  0.127   H151 IH4 82 
IH4 H152 2H15 H 0 0 N N N -2.349  60.725 10.019 1.286  -1.287 -0.084  H152 IH4 83 
IH4 H8C1 1H8C H 0 0 N N N -0.781  62.229 14.117 5.538  -1.046 -1.835  H8C1 IH4 84 
IH4 H8C2 2H8C H 0 0 N N N 0.490   61.982 13.038 6.064  0.651  -1.754  H8C2 IH4 85 
IH4 H10  H10  H 0 1 N N N -0.715  60.968 16.276 7.980  -0.948 -0.208  H10  IH4 86 
IH4 H11  H11  H 0 1 N N N 0.547   58.984 17.462 8.218  -1.143 2.363   H11  IH4 87 
IH4 H12  H12  H 0 1 N N N 2.030   57.848 15.602 5.871  -0.460 3.319   H12  IH4 88 
# 
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 
IH4 O27 C26  DOUB N N 1  
IH4 C26 O28  SING N N 2  
IH4 C26 C25  SING N N 3  
IH4 O28 C29  SING N N 4  
IH4 C29 H291 SING N N 5  
IH4 C29 H292 SING N N 6  
IH4 C29 H293 SING N N 7  
IH4 C25 C24  SING N N 8  
IH4 C25 H251 SING N N 9  
IH4 C25 H252 SING N N 10 
IH4 C24 C30  DOUB Y N 11 
IH4 C24 C23  SING Y N 12 
IH4 C30 C31  SING Y N 13 
IH4 C30 H30  SING N N 14 
IH4 C31 C21  DOUB Y N 15 
IH4 C31 H31  SING N N 16 
IH4 C23 C22  DOUB Y N 17 
IH4 C23 H23  SING N N 18 
IH4 C22 C21  SING Y N 19 
IH4 C22 H22  SING N N 20 
IH4 C21 C20  SING N N 21 
IH4 C20 C32  DOUB Y N 22 
IH4 C20 C19  SING Y N 23 
IH4 C32 C33  SING Y N 24 
IH4 C32 H32  SING N N 25 
IH4 C33 C17  DOUB Y N 26 
IH4 C33 H33  SING N N 27 
IH4 C19 C18  DOUB Y N 28 
IH4 C19 H19  SING N N 29 
IH4 C18 C17  SING Y N 30 
IH4 C18 H18  SING N N 31 
IH4 C17 C16  SING N N 32 
IH4 C16 N3   SING N N 33 
IH4 C16 H161 SING N N 34 
IH4 C16 H162 SING N N 35 
IH4 N3  C2   SING N N 36 
IH4 N3  C4   SING N N 37 
IH4 C2  C34  SING N N 38 
IH4 C2  O1   DOUB N N 39 
IH4 C34 C35  DOUB Y N 40 
IH4 C34 C44  SING Y N 41 
IH4 C35 C36  SING Y N 42 
IH4 C35 H35  SING N N 43 
IH4 C36 C37  DOUB Y N 44 
IH4 C36 H36  SING N N 45 
IH4 C37 C43  SING Y N 46 
IH4 C37 C38  SING N N 47 
IH4 C43 C44  DOUB Y N 48 
IH4 C43 H43  SING N N 49 
IH4 C44 H44  SING N N 50 
IH4 C38 C39  SING N N 51 
IH4 C38 H381 SING N N 52 
IH4 C38 H382 SING N N 53 
IH4 C39 C40  SING N N 54 
IH4 C39 H391 SING N N 55 
IH4 C39 H392 SING N N 56 
IH4 C40 C41  SING N N 57 
IH4 C40 H401 SING N N 58 
IH4 C40 H402 SING N N 59 
IH4 C41 C42  SING N N 60 
IH4 C41 H411 SING N N 61 
IH4 C41 H412 SING N N 62 
IH4 C42 H421 SING N N 63 
IH4 C42 H422 SING N N 64 
IH4 C42 H423 SING N N 65 
IH4 C4  C5   SING N N 66 
IH4 C4  C15  SING N N 67 
IH4 C4  H4   SING N N 68 
IH4 C5  C6   SING N N 69 
IH4 C5  H5C1 SING N N 70 
IH4 C5  H5C2 SING N N 71 
IH4 C6  N7   SING N N 72 
IH4 C6  H6C1 SING N N 73 
IH4 C6  H6C2 SING N N 74 
IH4 N7  C14  SING N N 75 
IH4 N7  C8   SING N N 76 
IH4 C14 C15  SING N N 77 
IH4 C14 H141 SING N N 78 
IH4 C14 H142 SING N N 79 
IH4 C15 H151 SING N N 80 
IH4 C15 H152 SING N N 81 
IH4 C8  C9   SING N N 82 
IH4 C8  H8C1 SING N N 83 
IH4 C8  H8C2 SING N N 84 
IH4 C9  N10  SING Y N 85 
IH4 C9  N13  DOUB Y N 86 
IH4 N10 C11  SING Y N 87 
IH4 N10 H10  SING N N 88 
IH4 C11 C12  DOUB Y N 89 
IH4 C11 H11  SING N N 90 
IH4 C12 N13  SING Y N 91 
IH4 C12 H12  SING N N 92 
# 
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 
IH4 SMILES           ACDLabs              10.04 O=C(OC)Cc1ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C5CCN(Cc4nccn4)CC5 
IH4 InChI            InChI                1.02b 
InChI=1/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)/f/h38H 
IH4 InChIKey         InChI                1.02b JJVQUUYZGJWBPW-GLAYEKRECO 
IH4 SMILES_CANONICAL CACTVS               3.341 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5 
IH4 SMILES           CACTVS               3.341 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5 
IH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5 
IH4 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5 
# 
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 
IH4 "SYSTEMATIC NAME" ACDLabs              10.04 
;methyl [4'-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl][(4-pentylphenyl)carbonyl]amino}methyl)biphenyl-4-yl]acetate
;
IH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylphenyl)carbonyl-amino]methyl]phenyl]phenyl]ethanoate" 
# 
