data_I10
# 
_chem_comp.id                                    I10 
_chem_comp.name                                  1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        481.607 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I10 
_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        1BGO 
_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 
I10 C1   C1   C 0 1 Y N N 36.506 22.516 -10.583 -2.431 -0.343 -8.685 C1   I10 1  
I10 C2   C2   C 0 1 Y N N 37.009 21.251 -10.449 -1.535 0.251  -7.820 C2   I10 2  
I10 C3   C3   C 0 1 Y N N 37.219 20.436 -11.471 -1.645 0.032  -6.448 C3   I10 3  
I10 C7   C7   C 0 1 Y N N 37.729 19.056 -11.289 -0.684 0.668  -5.513 C7   I10 4  
I10 C8   C8   C 0 1 Y N N 37.369 18.198 -10.231 -0.192 -0.046 -4.423 C8   I10 5  
I10 C9   C9   C 0 1 Y N N 37.775 16.820 -10.153 0.696  0.552  -3.553 C9   I10 6  
I10 C10  C10  C 0 1 Y N N 38.594 16.302 -11.207 1.106  1.856  -3.768 C10  I10 7  
I10 C11  C11  C 0 1 Y N N 38.966 17.172 -12.265 0.625  2.568  -4.852 C11  I10 8  
I10 C12  C12  C 0 1 Y N N 38.520 18.526 -12.273 -0.267 1.981  -5.725 C12  I10 9  
I10 C13  C13  C 0 1 N N R 37.126 15.944 -9.057  1.224  -0.216 -2.370 C13  I10 10 
I10 C14  C14  C 0 1 N N N 35.708 15.425 -9.576  0.850  0.498  -1.097 C14  I10 11 
I10 C16  C16  C 0 1 N N N 36.927 16.722 -7.686  2.748  -0.319 -2.468 C16  I10 12 
I10 C20  C20  C 0 1 N N N 36.172 17.010 -5.192  4.644  -1.159 -3.861 C20  I10 13 
I10 C24  C24  C 0 1 N N N 37.212 14.903 -5.819  2.646  -2.607 -3.468 C24  I10 14 
I10 N29  N29  N 0 1 N N N 35.657 14.121 -10.038 1.102  -0.073 0.096  N29  I10 15 
I10 C30  C30  C 0 1 N N N 34.446 13.427 -10.564 0.639  0.568  1.328  C30  I10 16 
I10 C31  C31  C 0 1 N N R 34.081 12.258 -9.630  1.157  -0.213 2.537  C31  I10 17 
I10 C35  C35  C 0 1 N N N 35.264 11.326 -9.313  0.568  0.379  3.819  C35  I10 18 
I10 C4   C4   C 0 1 Y N N 36.907 20.929 -12.703 -2.657 -0.790 -5.958 C4   I10 19 
I10 C5   C5   C 0 1 Y N N 36.396 22.200 -12.859 -3.551 -1.375 -6.832 C5   I10 20 
I10 C6   C6   C 0 1 Y N N 36.192 23.006 -11.791 -3.437 -1.154 -8.193 C6   I10 21 
I10 O15  O15  O 0 1 N N N 34.753 16.176 -9.548  0.322  1.589  -1.148 O15  I10 22 
I10 C17  C17  C 0 1 N N N 36.353 16.050 -6.388  3.124  -1.169 -3.683 C17  I10 23 
I10 O34  O34  O 0 1 N N N 33.063 11.480 -10.148 2.583  -0.127 2.584  O34  I10 24 
I10 N36  N36  N 0 1 N N N 34.932 10.041 -8.720  1.064  -0.369 4.976  N36  I10 25 
I10 S39  S39  S 0 1 N N N 35.253 8.501  -9.510  0.587  0.055  6.504  S39  I10 26 
I10 O40  O40  O 0 1 N N N 35.074 8.764  -10.933 1.095  -0.957 7.362  O40  I10 27 
I10 O41  O41  O 0 1 N N N 34.411 7.557  -8.892  0.859  1.445  6.620  O41  I10 28 
I10 C42  C42  C 0 1 Y N N 36.813 8.133  -9.171  -1.166 -0.096 6.569  C42  I10 29 
I10 N43  N43  N 0 1 Y N N 37.073 7.364  -8.145  -1.922 0.939  6.262  N43  I10 30 
I10 C44  C44  C 0 1 Y N N 38.365 7.121  -7.818  -3.239 0.870  6.292  C44  I10 31 
I10 C45  C45  C 0 1 Y N N 39.428 7.686  -8.583  -3.877 -0.298 6.661  C45  I10 32 
I10 C46  C46  C 0 1 Y N N 39.054 8.517  -9.691  -3.115 -1.407 6.996  C46  I10 33 
I10 C47  C47  C 0 1 Y N N 37.703 8.726  -9.971  -1.734 -1.298 6.948  C47  I10 34 
I10 H1   H1   H 0 1 N N N 36.350 23.155 -9.697  -2.346 -0.173 -9.748 H1   I10 35 
I10 H2   H2   H 0 1 N N N 37.262 20.861 -9.448  -0.750 0.885  -8.205 H2   I10 36 
I10 H8   H8   H 0 1 N N N 36.742 18.623 -9.429  -0.512 -1.063 -4.254 H8   I10 37 
I10 H10  H10  H 0 1 N N N 38.932 15.252 -11.204 1.805  2.319  -3.087 H10  I10 38 
I10 H11  H11  H 0 1 N N N 39.603 16.795 -13.082 0.949  3.585  -5.015 H11  I10 39 
I10 H12  H12  H 0 1 N N N 38.805 19.206 -13.092 -0.643 2.538  -6.570 H12  I10 40 
I10 H13  H13  H 0 1 N N N 37.817 15.092 -8.857  0.792  -1.217 -2.365 H13  I10 41 
I10 H161 1H16 H 0 0 N N N 37.909 17.176 -7.417  3.139  -0.785 -1.563 H161 I10 42 
I10 H162 2H16 H 0 0 N N N 36.298 17.617 -7.901  3.173  0.678  -2.576 H162 I10 43 
I10 H201 1H20 H 0 0 N N N 35.764 16.532 -4.270  4.912  -1.764 -4.727 H201 I10 44 
I10 H202 2H20 H 0 0 N N N 37.130 17.532 -4.966  4.985  -0.135 -4.014 H202 I10 45 
I10 H203 3H20 H 0 0 N N N 35.543 17.882 -5.487  5.117  -1.570 -2.969 H203 I10 46 
I10 H241 1H24 H 0 0 N N N 36.804 14.425 -4.897  3.170  -3.040 -2.615 H241 I10 47 
I10 H242 2H24 H 0 0 N N N 37.395 14.132 -6.603  1.573  -2.607 -3.274 H242 I10 48 
I10 H243 3H24 H 0 0 N N N 38.255 15.253 -5.643  2.855  -3.196 -4.360 H243 I10 49 
I10 HN2  HN2  H 0 1 N N N 36.456 13.561 -10.036 1.589  -0.911 0.139  HN2  I10 50 
I10 H301 1H30 H 0 0 N N N 33.591 14.126 -10.717 1.015  1.590  1.369  H301 I10 51 
I10 H302 2H30 H 0 0 N N N 34.574 13.098 -11.621 -0.450 0.581  1.344  H302 I10 52 
I10 H31  H31  H 0 1 N N N 33.753 12.755 -8.687  0.858  -1.258 2.449  H31  I10 53 
I10 H351 1H35 H 0 0 N N N 35.876 11.169 -10.231 0.866  1.423  3.907  H351 I10 54 
I10 H352 2H35 H 0 0 N N N 36.000 11.859 -8.667  -0.519 0.313  3.783  H352 I10 55 
I10 H4   H4   H 0 1 N N N 37.070 20.289 -13.587 -2.747 -0.963 -4.896 H4   I10 56 
I10 H5   H5   H 0 1 N N N 36.144 22.581 -13.862 -4.338 -2.009 -6.453 H5   I10 57 
I10 H6   H6   H 0 1 N N N 35.784 24.025 -11.901 -4.136 -1.617 -8.873 H6   I10 58 
I10 H17  H17  H 0 1 N N N 35.374 15.678 -6.773  2.651  -0.758 -4.574 H17  I10 59 
I10 HO3  HO3  H 0 1 N N N 33.141 11.018 -10.976 2.804  0.810  2.662  HO3  I10 60 
I10 HN3  HN3  H 0 1 N N N 34.586 10.152 -7.875  1.672  -1.114 4.847  HN3  I10 61 
I10 H44  H44  H 0 1 N N N 38.548 6.474  -6.943  -3.825 1.738  6.030  H44  I10 62 
I10 H45  H45  H 0 1 N N N 40.483 7.490  -8.331  -4.956 -0.347 6.688  H45  I10 63 
I10 H46  H46  H 0 1 N N N 39.810 8.998  -10.332 -3.587 -2.334 7.288  H46  I10 64 
I10 H47  H47  H 0 1 N N N 37.345 9.348  -10.808 -1.110 -2.142 7.202  H47  I10 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 
I10 C1  C2   DOUB Y N 1  
I10 C1  C6   SING Y N 2  
I10 C1  H1   SING N N 3  
I10 C2  C3   SING Y N 4  
I10 C2  H2   SING N N 5  
I10 C3  C7   SING N N 6  
I10 C3  C4   DOUB Y N 7  
I10 C7  C8   SING Y N 8  
I10 C7  C12  DOUB Y N 9  
I10 C8  C9   DOUB Y N 10 
I10 C8  H8   SING N N 11 
I10 C9  C10  SING Y N 12 
I10 C9  C13  SING N N 13 
I10 C10 C11  DOUB Y N 14 
I10 C10 H10  SING N N 15 
I10 C11 C12  SING Y N 16 
I10 C11 H11  SING N N 17 
I10 C12 H12  SING N N 18 
I10 C13 C14  SING N N 19 
I10 C13 C16  SING N N 20 
I10 C13 H13  SING N N 21 
I10 C14 N29  SING N N 22 
I10 C14 O15  DOUB N N 23 
I10 C16 C17  SING N N 24 
I10 C16 H161 SING N N 25 
I10 C16 H162 SING N N 26 
I10 C20 C17  SING N N 27 
I10 C20 H201 SING N N 28 
I10 C20 H202 SING N N 29 
I10 C20 H203 SING N N 30 
I10 C24 C17  SING N N 31 
I10 C24 H241 SING N N 32 
I10 C24 H242 SING N N 33 
I10 C24 H243 SING N N 34 
I10 N29 C30  SING N N 35 
I10 N29 HN2  SING N N 36 
I10 C30 C31  SING N N 37 
I10 C30 H301 SING N N 38 
I10 C30 H302 SING N N 39 
I10 C31 C35  SING N N 40 
I10 C31 O34  SING N N 41 
I10 C31 H31  SING N N 42 
I10 C35 N36  SING N N 43 
I10 C35 H351 SING N N 44 
I10 C35 H352 SING N N 45 
I10 C4  C5   SING Y N 46 
I10 C4  H4   SING N N 47 
I10 C5  C6   DOUB Y N 48 
I10 C5  H5   SING N N 49 
I10 C6  H6   SING N N 50 
I10 C17 H17  SING N N 51 
I10 O34 HO3  SING N N 52 
I10 N36 S39  SING N N 53 
I10 N36 HN3  SING N N 54 
I10 S39 O40  DOUB N N 55 
I10 S39 O41  DOUB N N 56 
I10 S39 C42  SING N N 57 
I10 C42 N43  DOUB Y N 58 
I10 C42 C47  SING Y N 59 
I10 N43 C44  SING Y N 60 
I10 C44 C45  DOUB Y N 61 
I10 C44 H44  SING N N 62 
I10 C45 C46  SING Y N 63 
I10 C45 H45  SING N N 64 
I10 C46 C47  DOUB Y N 65 
I10 C46 H46  SING N N 66 
I10 C47 H47  SING N N 67 
# 
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 
I10 SMILES           ACDLabs              10.04 O=S(=O)(c1ncccc1)NCC(O)CNC(=O)C(c3cccc(c2ccccc2)c3)CC(C)C                                                                                                                                            
I10 InChI            InChI                1.02b InChI=1/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1/f/h28H 
I10 InChIKey         InChI                1.02b YCDHZDINQZLSRR-JBXZTBDQDQ                                                                                                                                                                            
I10 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](C(=O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3                                                                                                                                
I10 SMILES           CACTVS               3.341 CC(C)C[CH](C(=O)NC[CH](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3                                                                                                                                    
I10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](c1cccc(c1)c2ccccc2)C(=O)NC[C@H](CNS(=O)(=O)c3ccccn3)O                                                                                                                                    
I10 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(c1cccc(c1)c2ccccc2)C(=O)NCC(CNS(=O)(=O)c3ccccn3)O                                                                                                                                            
# 
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 
I10 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-biphenyl-3-yl-N-{(2R)-2-hydroxy-3-[(pyridin-2-ylsulfonyl)amino]propyl}-4-methylpentanamide  
I10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-N-[(2R)-2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide 
# 
