data_I52
# 
_chem_comp.id                                    I52 
_chem_comp.name                                  N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H42 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SC-74020 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-12-19 
_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                        574.732 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I52 
_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        1HOV 
_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 
I52 C38  C38  C 0 1 N N N 0.253  11.466 15.730 2.021  0.065  12.140 C38  I52 1  
I52 C39  C39  C 0 1 N N N 1.617  11.066 15.206 2.066  0.547  13.592 C39  I52 2  
I52 C37  C37  C 0 1 N N N 0.139  11.271 17.236 0.888  0.781  11.401 C37  I52 3  
I52 C35  C35  C 0 1 N N N 0.526  12.317 19.495 -0.289 1.014  9.210  C35  I52 4  
I52 C36  C36  C 0 1 N N N 0.421  12.558 17.995 0.843  0.299  9.949  C36  I52 5  
I52 C25  C25  C 0 1 N N N 9.833  25.032 22.409 -2.097 -1.235 -6.065 C25  I52 6  
I52 C24  C24  C 0 1 N N N 10.307 24.042 24.642 -3.753 0.593  -5.672 C24  I52 7  
I52 N8   N8   N 0 1 N N N 7.874  22.544 27.656 1.912  0.778  -6.260 N8   I52 8  
I52 C7   C7   C 0 1 N N N 8.574  21.993 26.488 0.809  -0.020 -5.708 C7   I52 9  
I52 C9   C9   C 0 1 N N N 6.524  21.961 27.926 2.178  0.256  -7.607 C9   I52 10 
I52 C13  C13  C 0 1 N N N 7.809  24.039 27.629 3.099  0.477  -5.449 C13  I52 11 
I52 O11  O11  O 0 1 N N N 5.777  23.635 26.237 4.560  0.598  -7.372 O11  I52 12 
I52 C12  C12  C 0 1 N N N 6.658  24.650 26.787 4.326  1.141  -6.073 C12  I52 13 
I52 C10  C10  C 0 1 N N N 5.333  22.663 27.217 3.428  0.926  -8.177 C10  I52 14 
I52 C31  C31  C 0 1 Y N N 0.796  14.240 21.156 -1.112 -0.551 7.441  C31  I52 15 
I52 C23  C23  C 0 1 N N N 9.292  24.112 23.505 -2.304 0.151  -5.455 C23  I52 16 
I52 O26  O26  O 0 1 N N N 6.608  23.304 22.288 -1.287 2.250  -3.303 O26  I52 17 
I52 C4   C4   C 0 1 N N R 8.913  22.704 22.924 -2.007 0.098  -3.955 C4   I52 18 
I52 C6   C6   C 0 1 N N N 7.861  21.933 25.126 0.479  0.472  -4.298 C6   I52 19 
I52 S14  S14  S 0 1 N N N 9.534  20.127 23.835 -0.294 -1.702 -2.889 S14  I52 20 
I52 N5   N5   N 0 1 N N N 8.758  21.634 23.970 -0.620 -0.323 -3.747 N5   I52 21 
I52 C3   C3   C 0 1 N N N 7.697  22.816 21.989 -2.211 1.465  -3.354 C3   I52 22 
I52 O1   O1   O 0 1 N N N 6.832  22.382 19.835 -3.612 3.100  -2.308 O1   I52 23 
I52 N2   N2   N 0 1 N N N 7.928  22.299 20.726 -3.420 1.816  -2.873 N2   I52 24 
I52 O21  O21  O 0 1 N N N 10.595 20.259 22.852 0.999  -2.118 -3.303 O21  I52 25 
I52 O41  O41  O 0 1 N N N 3.394  16.939 23.146 -1.141 -1.755 3.450  O41  I52 26 
I52 C28  C28  C 0 1 N N N 3.883  16.290 22.230 -0.459 -0.795 3.751  C28  I52 27 
I52 N27  N27  N 0 1 N N N 5.197  16.373 21.760 0.257  -0.155 2.806  N27  I52 28 
I52 C29  C29  C 0 1 Y N N 3.009  15.308 21.529 -0.416 -0.330 5.153  C29  I52 29 
I52 C33  C33  C 0 1 Y N N 2.783  13.453 19.889 0.399  1.203  6.812  C33  I52 30 
I52 C34  C34  C 0 1 Y N N 3.596  14.428 20.558 0.366  0.771  5.502  C34  I52 31 
I52 C30  C30  C 0 1 Y N N 1.605  15.215 21.826 -1.157 -0.990 6.134  C30  I52 32 
I52 C32  C32  C 0 1 Y N N 1.377  13.351 20.184 -0.333 0.540  7.780  C32  I52 33 
I52 C16  C16  C 0 1 Y N N 7.005  18.984 23.838 -1.240 -1.239 -0.371 C16  I52 34 
I52 C18  C18  C 0 1 Y N N 6.259  17.209 22.229 0.127  -0.520 1.462  C18  I52 35 
I52 C15  C15  C 0 1 Y N N 8.305  18.991 23.237 -0.130 -1.242 -1.196 C15  I52 36 
I52 O22  O22  O 0 1 N N N 9.860  19.684 25.169 -1.474 -2.490 -2.962 O22  I52 37 
I52 C20  C20  C 0 1 Y N N 8.592  18.114 22.141 1.108  -0.886 -0.694 C20  I52 38 
I52 C17  C17  C 0 1 Y N N 5.992  18.102 23.341 -1.115 -0.879 0.956  C17  I52 39 
I52 C19  C19  C 0 1 Y N N 7.571  17.227 21.641 1.239  -0.520 0.630  C19  I52 40 
I52 H381 1H38 H 0 0 N N N -0.496 10.818 15.239 2.970  0.288  11.654 H381 I52 41 
I52 H382 2H38 H 0 0 N N N 0.034  12.504 15.456 1.846  -1.010 12.120 H382 I52 42 
I52 H391 1H39 H 0 0 N N N 1.654  11.172 14.118 2.873  0.037  14.119 H391 I52 43 
I52 H392 2H39 H 0 0 N N N 1.823  10.014 15.441 2.241  1.622  13.613 H392 I52 44 
I52 H393 3H39 H 0 0 N N N 2.408  11.684 15.643 1.117  0.323  14.079 H393 I52 45 
I52 H371 1H37 H 0 0 N N N -0.898 10.962 17.461 -0.060 0.557  11.888 H371 I52 46 
I52 H372 2H37 H 0 0 N N N 0.811  10.473 17.571 1.063  1.856  11.422 H372 I52 47 
I52 H351 1H35 H 0 0 N N N -0.489 12.373 19.930 -1.238 0.791  9.697  H351 I52 48 
I52 H352 2H35 H 0 0 N N N 0.905  11.309 19.707 -0.114 2.090  9.231  H352 I52 49 
I52 H361 1H36 H 0 0 N N N -0.424 13.250 17.817 1.793  0.522  9.463  H361 I52 50 
I52 H362 2H36 H 0 0 N N N 1.330  13.038 17.612 0.668  -0.776 9.929  H362 I52 51 
I52 H251 1H25 H 0 0 N N N 9.319  25.995 22.397 -2.308 -1.198 -7.134 H251 I52 52 
I52 H252 2H25 H 0 0 N N N 9.679  24.575 21.425 -1.065 -1.550 -5.910 H252 I52 53 
I52 H253 3H25 H 0 0 N N N 10.905 25.209 22.531 -2.769 -1.947 -5.586 H253 I52 54 
I52 H241 1H24 H 0 0 N N N 10.601 25.038 24.980 -4.425 -0.118 -5.194 H241 I52 55 
I52 H242 2H24 H 0 0 N N N 11.223 23.543 24.298 -3.900 1.582  -5.238 H242 I52 56 
I52 H243 3H24 H 0 0 N N N 9.928  23.473 25.497 -3.964 0.631  -6.741 H243 I52 57 
I52 H71  1H7  H 0 1 N N N 8.879  20.964 26.752 1.106  -1.068 -5.666 H71  I52 58 
I52 H72  2H7  H 0 1 N N N 9.506  22.557 26.389 -0.068 0.083  -6.344 H72  I52 59 
I52 H91  1H9  H 0 1 N N N 6.361  22.078 29.010 2.335  -0.821 -7.554 H91  I52 60 
I52 H92  2H9  H 0 1 N N N 6.505  20.883 27.732 1.326  0.467  -8.253 H92  I52 61 
I52 H131 1H13 H 0 0 N N N 8.764  24.432 27.233 2.954  0.857  -4.438 H131 I52 62 
I52 H132 2H13 H 0 0 N N N 7.718  24.393 28.664 3.249  -0.601 -5.413 H132 I52 63 
I52 H121 1H12 H 0 0 N N N 6.036  25.273 27.448 5.197  0.961  -5.443 H121 I52 64 
I52 H122 2H12 H 0 0 N N N 7.029  25.287 25.980 4.155  2.215  -6.155 H122 I52 65 
I52 H101 1H10 H 0 0 N N N 4.716  21.920 26.683 3.594  0.577  -9.196 H101 I52 66 
I52 H102 2H10 H 0 0 N N N 4.696  23.173 27.948 3.289  2.007  -8.183 H102 I52 67 
I52 H31  H31  H 0 1 N N N -0.268 14.180 21.386 -1.685 -1.061 8.201  H31  I52 68 
I52 H23  H23  H 0 1 N N N 8.379  24.583 23.899 -1.631 0.863  -5.934 H23  I52 69 
I52 H4   H4   H 0 1 N N N 9.725  22.415 22.238 -2.679 -0.612 -3.476 H4   I52 70 
I52 H61  1H6  H 0 1 N N N 7.125  21.120 25.183 0.182  1.520  -4.339 H61  I52 71 
I52 H62  2H6  H 0 1 N N N 7.295  22.848 24.925 1.357  0.368  -3.661 H62  I52 72 
I52 H1   H1   H 0 1 N N N 7.168  21.914 19.036 -4.536 3.147  -2.028 H1   I52 73 
I52 H2   H2   H 0 1 N N N 8.830  21.884 20.455 -4.159 1.189  -2.913 H2   I52 74 
I52 H27  H27  H 0 1 N N N 5.430  15.752 20.972 0.863  0.558  3.058  H27  I52 75 
I52 H33  H33  H 0 1 N N N 3.241  12.793 19.154 1.004  2.055  7.083  H33  I52 76 
I52 H34  H34  H 0 1 N N N 4.656  14.498 20.324 0.943  1.286  4.748  H34  I52 77 
I52 H30  H30  H 0 1 N N N 1.140  15.874 22.555 -1.764 -1.843 5.870  H30  I52 78 
I52 H16  H16  H 0 1 N N N 6.772  19.638 24.674 -2.206 -1.518 -0.765 H16  I52 79 
I52 H20  H20  H 0 1 N N N 9.574  18.100 21.672 1.973  -0.890 -1.341 H20  I52 80 
I52 H17  H17  H 0 1 N N N 5.014  18.114 23.820 -1.982 -0.877 1.599  H17  I52 81 
I52 H19  H19  H 0 1 N N N 7.831  16.580 20.807 2.206  -0.242 1.021  H19  I52 82 
# 
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 
I52 C38 C39  SING N N 1  
I52 C38 C37  SING N N 2  
I52 C38 H381 SING N N 3  
I52 C38 H382 SING N N 4  
I52 C39 H391 SING N N 5  
I52 C39 H392 SING N N 6  
I52 C39 H393 SING N N 7  
I52 C37 C36  SING N N 8  
I52 C37 H371 SING N N 9  
I52 C37 H372 SING N N 10 
I52 C35 C36  SING N N 11 
I52 C35 C32  SING N N 12 
I52 C35 H351 SING N N 13 
I52 C35 H352 SING N N 14 
I52 C36 H361 SING N N 15 
I52 C36 H362 SING N N 16 
I52 C25 C23  SING N N 17 
I52 C25 H251 SING N N 18 
I52 C25 H252 SING N N 19 
I52 C25 H253 SING N N 20 
I52 C24 C23  SING N N 21 
I52 C24 H241 SING N N 22 
I52 C24 H242 SING N N 23 
I52 C24 H243 SING N N 24 
I52 N8  C7   SING N N 25 
I52 N8  C9   SING N N 26 
I52 N8  C13  SING N N 27 
I52 C7  C6   SING N N 28 
I52 C7  H71  SING N N 29 
I52 C7  H72  SING N N 30 
I52 C9  C10  SING N N 31 
I52 C9  H91  SING N N 32 
I52 C9  H92  SING N N 33 
I52 C13 C12  SING N N 34 
I52 C13 H131 SING N N 35 
I52 C13 H132 SING N N 36 
I52 O11 C12  SING N N 37 
I52 O11 C10  SING N N 38 
I52 C12 H121 SING N N 39 
I52 C12 H122 SING N N 40 
I52 C10 H101 SING N N 41 
I52 C10 H102 SING N N 42 
I52 C31 C30  DOUB Y N 43 
I52 C31 C32  SING Y N 44 
I52 C31 H31  SING N N 45 
I52 C23 C4   SING N N 46 
I52 C23 H23  SING N N 47 
I52 O26 C3   DOUB N N 48 
I52 C4  N5   SING N N 49 
I52 C4  C3   SING N N 50 
I52 C4  H4   SING N N 51 
I52 C6  N5   SING N N 52 
I52 C6  H61  SING N N 53 
I52 C6  H62  SING N N 54 
I52 S14 N5   SING N N 55 
I52 S14 O21  DOUB N N 56 
I52 S14 C15  SING N N 57 
I52 S14 O22  DOUB N N 58 
I52 C3  N2   SING N N 59 
I52 O1  N2   SING N N 60 
I52 O1  H1   SING N N 61 
I52 N2  H2   SING N N 62 
I52 O41 C28  DOUB N N 63 
I52 C28 N27  SING N N 64 
I52 C28 C29  SING N N 65 
I52 N27 C18  SING N N 66 
I52 N27 H27  SING N N 67 
I52 C29 C34  DOUB Y N 68 
I52 C29 C30  SING Y N 69 
I52 C33 C34  SING Y N 70 
I52 C33 C32  DOUB Y N 71 
I52 C33 H33  SING N N 72 
I52 C34 H34  SING N N 73 
I52 C30 H30  SING N N 74 
I52 C16 C15  DOUB Y N 75 
I52 C16 C17  SING Y N 76 
I52 C16 H16  SING N N 77 
I52 C18 C17  DOUB Y N 78 
I52 C18 C19  SING Y N 79 
I52 C15 C20  SING Y N 80 
I52 C20 C19  DOUB Y N 81 
I52 C20 H20  SING N N 82 
I52 C17 H17  SING N N 83 
I52 C19 H19  SING N N 84 
# 
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 
I52 SMILES           ACDLabs              10.04 O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C 
I52 InChI            InChI                1.02b 
InChI=1/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1/f/h30-31H 
I52 InChIKey         InChI                1.02b YJNCFXPJICILOK-PYECXOQADR 
I52 SMILES_CANONICAL CACTVS               3.341 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO 
I52 SMILES           CACTVS               3.341 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[CH](C(C)C)C(=O)NO 
I52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO 
I52 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO 
# 
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 
I52 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide          
I52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxo-butan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentyl-benzamide 
# 
