data_ILI
# 
_chem_comp.id                                    ILI 
_chem_comp.name                                  N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-14 
_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                        540.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILI 
_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        2FTD 
_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 
ILI N3   N3   N 0 1 Y N N 85.471 -24.474 -102.103 -5.915 1.622  1.827  N3   ILI 1  
ILI C4   C4   C 0 1 Y N N 85.106 -24.785 -100.803 -5.880 0.918  0.713  C4   ILI 2  
ILI C5   C5   C 0 1 Y N N 84.884 -23.818 -99.791  -6.327 1.457  -0.479 C5   ILI 3  
ILI C6   C6   C 0 1 Y N N 85.051 -22.457 -100.147 -6.810 2.756  -0.493 C6   ILI 4  
ILI C13  C13  C 0 1 N N S 83.354 -27.630 -104.842 -1.139 -2.184 -0.540 C13  ILI 5  
ILI C15  C15  C 0 1 N N N 82.424 -25.683 -103.194 -1.925 -1.778 1.810  C15  ILI 6  
ILI C20  C20  C 0 1 N N N 82.482 -29.296 -106.419 1.027  -1.105 -0.790 C20  ILI 7  
ILI C22  C22  C 0 1 N N S 81.481 -30.448 -106.664 1.875  0.112  -1.058 C22  ILI 8  
ILI C24  C24  C 0 1 N N N 81.316 -33.033 -106.754 0.551  0.678  -3.100 C24  ILI 9  
ILI C26  C26  C 0 1 N N N 80.112 -33.105 -105.780 0.073  2.008  -2.514 C26  ILI 10 
ILI C28  C28  C 0 1 N N N 80.060 -29.292 -108.364 3.990  0.943  -0.179 C28  ILI 11 
ILI C1   C1   C 0 1 Y N N 85.423 -22.100 -101.467 -6.826 3.468  0.697  C1   ILI 12 
ILI C2   C2   C 0 1 Y N N 85.621 -23.136 -102.407 -6.363 2.862  1.850  C2   ILI 13 
ILI S7   S7   S 0 1 N N N 84.924 -26.551 -100.495 -5.263 -0.732 0.745  S7   ILI 14 
ILI O8   O8   O 0 1 N N N 84.286 -26.679 -99.181  -5.394 -1.167 2.091  O8   ILI 15 
ILI O9   O9   O 0 1 N N N 86.258 -27.132 -100.692 -5.830 -1.378 -0.387 O9   ILI 16 
ILI N10  N10  N 0 1 N N N 83.884 -27.070 -101.704 -3.630 -0.658 0.451  N10  ILI 17 
ILI C11  C11  C 0 1 N N N 84.268 -28.261 -102.514 -3.160 -0.733 -0.929 C11  ILI 18 
ILI C12  C12  C 0 1 N N S 84.644 -28.035 -103.992 -2.498 -2.071 -1.220 C12  ILI 19 
ILI C14  C14  C 0 1 N N N 82.316 -26.525 -104.453 -1.281 -2.454 0.923  C14  ILI 20 
ILI C16  C16  C 0 1 N N R 82.572 -26.384 -101.843 -2.713 -0.520 1.577  C16  ILI 21 
ILI O17  O17  O 0 1 N N N 85.562 -27.068 -104.099 -3.349 -3.130 -0.767 O17  ILI 22 
ILI C18  C18  C 0 1 N N N 81.395 -27.330 -101.517 -1.799 0.691  1.410  C18  ILI 23 
ILI N19  N19  N 0 1 N N N 82.479 -28.764 -105.156 -0.317 -1.003 -0.791 N19  ILI 24 
ILI O21  O21  O 0 1 N N N 83.211 -28.873 -107.339 1.554  -2.175 -0.572 O21  ILI 25 
ILI C23  C23  C 0 1 N N N 82.207 -31.799 -106.506 1.949  0.359  -2.566 C23  ILI 26 
ILI C25  C25  C 0 1 N N N 82.140 -34.294 -106.597 0.599  0.780  -4.626 C25  ILI 27 
ILI N27  N27  N 0 1 N N N 81.019 -30.238 -108.031 3.225  -0.108 -0.532 N27  ILI 28 
ILI O29  O29  O 0 1 N N N 79.542 -28.579 -107.506 3.526  2.068  -0.198 O29  ILI 29 
ILI C30  C30  C 0 1 Y N N 79.769 -29.194 -109.772 5.386  0.732  0.231  C30  ILI 30 
ILI C31  C31  C 0 1 Y N N 79.672 -30.118 -110.782 6.249  1.713  0.601  C31  ILI 31 
ILI C32  C32  C 0 1 Y N N 79.385 -29.429 -111.975 7.508  1.044  0.924  C32  ILI 32 
ILI C33  C33  C 0 1 Y N N 79.316 -28.070 -111.607 7.280  -0.327 0.701  C33  ILI 33 
ILI O34  O34  O 0 1 Y N N 79.550 -27.936 -110.278 6.005  -0.466 0.290  O34  ILI 34 
ILI C35  C35  C 0 1 Y N N 79.170 -29.785 -113.342 8.760  1.484  1.361  C35  ILI 35 
ILI C36  C36  C 0 1 Y N N 78.893 -28.752 -114.290 9.761  0.577  1.572  C36  ILI 36 
ILI C37  C37  C 0 1 Y N N 78.831 -27.387 -113.880 9.541  -0.776 1.353  C37  ILI 37 
ILI C38  C38  C 0 1 Y N N 79.043 -27.015 -112.520 8.313  -1.230 0.921  C38  ILI 38 
ILI H5   H5   H 0 1 N N N 84.599 -24.107 -98.790  -6.299 0.874  -1.387 H5   ILI 39 
ILI H6   H6   H 0 1 N N N 84.894 -21.686 -99.407  -7.165 3.204  -1.410 H6   ILI 40 
ILI H13  H13  H 0 1 N N N 83.981 -27.185 -105.628 -0.612 -3.049 -0.992 H13  ILI 41 
ILI H15  H15  H 0 1 N N N 82.397 -24.605 -103.252 -1.892 -2.166 2.842  H15  ILI 42 
ILI H22  H22  H 0 1 N N N 80.640 -30.462 -105.955 1.432  0.979  -0.569 H22  ILI 43 
ILI H24  H24  H 0 1 N N N 80.921 -32.943 -107.776 -0.138 -0.115 -2.810 H24  ILI 44 
ILI H261 1H26 H 0 0 N N N 79.534 -34.019 -105.979 -0.062 1.904  -1.438 H261 ILI 45 
ILI H262 2H26 H 0 0 N N N 79.469 -32.225 -105.927 0.815  2.781  -2.714 H262 ILI 46 
ILI H263 3H26 H 0 0 N N N 80.479 -33.122 -104.743 -0.875 2.288  -2.974 H263 ILI 47 
ILI H1   H1   H 0 1 N N N 85.552 -21.065 -101.747 -7.196 4.482  0.723  H1   ILI 48 
ILI H2   H2   H 0 1 N N N 85.904 -22.868 -103.414 -6.373 3.410  2.781  H2   ILI 49 
ILI H111 1H11 H 0 0 N N N 83.362 -28.884 -102.546 -4.031 -0.631 -1.590 H111 ILI 50 
ILI H112 2H11 H 0 0 N N N 85.148 -28.706 -102.027 -2.483 0.085  -1.148 H112 ILI 51 
ILI H12  H12  H 0 1 N N N 85.058 -28.975 -104.385 -2.367 -2.173 -2.303 H12  ILI 52 
ILI H14  H14  H 0 1 N N N 81.480 -26.352 -105.114 -0.767 -3.356 1.300  H14  ILI 53 
ILI H16  H16  H 0 1 N N N 82.541 -25.583 -101.089 -3.331 -0.339 2.481  H16  ILI 54 
ILI HO17 HO17 H 0 0 N N N 85.780 -26.740 -103.234 -4.182 -3.045 -1.250 HO17 ILI 55 
ILI H181 1H18 H 0 0 N N N 81.508 -28.265 -102.086 -1.141 0.534  0.555  H181 ILI 56 
ILI H182 2H18 H 0 0 N N N 80.447 -26.844 -101.793 -2.404 1.582  1.244  H182 ILI 57 
ILI H183 3H18 H 0 0 N N N 81.392 -27.555 -100.440 -1.200 0.821  2.311  H183 ILI 58 
ILI HN19 HN19 H 0 0 N N N 81.882 -29.148 -104.451 -0.738 -0.146 -0.960 HN19 ILI 59 
ILI H231 1H23 H 0 0 N N N 82.545 -31.857 -105.461 2.333  -0.532 -3.062 H231 ILI 60 
ILI H232 2H23 H 0 0 N N N 83.032 -31.826 -107.234 2.614  1.200  -2.764 H232 ILI 61 
ILI H251 1H25 H 0 0 N N N 81.586 -35.020 -105.984 1.288  1.573  -4.915 H251 ILI 62 
ILI H252 2H25 H 0 0 N N N 83.093 -34.050 -106.105 0.940  -0.168 -5.042 H252 ILI 63 
ILI H253 3H25 H 0 0 N N N 82.340 -34.728 -107.588 -0.397 1.007  -5.006 H253 ILI 64 
ILI HN27 HN27 H 0 0 N N N 81.410 -30.800 -108.760 3.568  -1.011 -0.439 HN27 ILI 65 
ILI H31  H31  H 0 1 N N N 79.794 -31.186 -110.679 6.045  2.773  0.650  H31  ILI 66 
ILI H35  H35  H 0 1 N N N 79.216 -30.818 -113.654 8.936  2.535  1.533  H35  ILI 67 
ILI H36  H36  H 0 1 N N N 78.729 -29.007 -115.327 10.729 0.916  1.910  H36  ILI 68 
ILI H37  H37  H 0 1 N N N 78.620 -26.622 -114.613 10.341 -1.481 1.523  H37  ILI 69 
ILI H38  H38  H 0 1 N N N 78.998 -25.985 -112.200 8.154  -2.285 0.755  H38  ILI 70 
# 
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 
ILI N3  C4   SING Y N 1  
ILI N3  C2   DOUB Y N 2  
ILI C4  C5   DOUB Y N 3  
ILI C4  S7   SING N N 4  
ILI C5  C6   SING Y N 5  
ILI C5  H5   SING N N 6  
ILI C6  C1   DOUB Y N 7  
ILI C6  H6   SING N N 8  
ILI C13 C12  SING N N 9  
ILI C13 C14  SING N N 10 
ILI C13 N19  SING N N 11 
ILI C13 H13  SING N N 12 
ILI C15 C14  DOUB N N 13 
ILI C15 C16  SING N N 14 
ILI C15 H15  SING N N 15 
ILI C20 C22  SING N N 16 
ILI C20 N19  SING N N 17 
ILI C20 O21  DOUB N N 18 
ILI C22 C23  SING N N 19 
ILI C22 N27  SING N N 20 
ILI C22 H22  SING N N 21 
ILI C24 C26  SING N N 22 
ILI C24 C23  SING N N 23 
ILI C24 C25  SING N N 24 
ILI C24 H24  SING N N 25 
ILI C26 H261 SING N N 26 
ILI C26 H262 SING N N 27 
ILI C26 H263 SING N N 28 
ILI C28 N27  SING N N 29 
ILI C28 O29  DOUB N N 30 
ILI C28 C30  SING N N 31 
ILI C1  C2   SING Y N 32 
ILI C1  H1   SING N N 33 
ILI C2  H2   SING N N 34 
ILI S7  O8   DOUB N N 35 
ILI S7  O9   DOUB N N 36 
ILI S7  N10  SING N N 37 
ILI N10 C11  SING N N 38 
ILI N10 C16  SING N N 39 
ILI C11 C12  SING N N 40 
ILI C11 H111 SING N N 41 
ILI C11 H112 SING N N 42 
ILI C12 O17  SING N N 43 
ILI C12 H12  SING N N 44 
ILI C14 H14  SING N N 45 
ILI C16 C18  SING N N 46 
ILI C16 H16  SING N N 47 
ILI O17 HO17 SING N N 48 
ILI C18 H181 SING N N 49 
ILI C18 H182 SING N N 50 
ILI C18 H183 SING N N 51 
ILI N19 HN19 SING N N 52 
ILI C23 H231 SING N N 53 
ILI C23 H232 SING N N 54 
ILI C25 H251 SING N N 55 
ILI C25 H252 SING N N 56 
ILI C25 H253 SING N N 57 
ILI N27 HN27 SING N N 58 
ILI C30 C31  DOUB Y N 59 
ILI C30 O34  SING Y N 60 
ILI C31 C32  SING Y N 61 
ILI C31 H31  SING N N 62 
ILI C32 C33  SING Y N 63 
ILI C32 C35  DOUB Y N 64 
ILI C33 O34  SING Y N 65 
ILI C33 C38  DOUB Y N 66 
ILI C35 C36  SING Y N 67 
ILI C35 H35  SING N N 68 
ILI C36 C37  DOUB Y N 69 
ILI C36 H36  SING N N 70 
ILI C37 C38  SING Y N 71 
ILI C37 H37  SING N N 72 
ILI C38 H38  SING N N 73 
# 
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 
ILI SMILES           ACDLabs              10.04 O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)C(O)C4)C 
ILI InChI            InChI                1.02b 
InChI=1/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1/f/h29-30H 
ILI InChIKey         InChI                1.02b IJRITYSDIWFZKF-RIAQARISDT 
ILI SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4 
ILI SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N(C[CH]3O)[S](=O)(=O)c4ccccn4 
ILI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C=C[C@@H]([C@H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3 
ILI SMILES           "OpenEye OEToolkits" 1.5.0 CC1C=CC(C(CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3 
# 
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 
ILI "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide    
ILI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonyl-2,3,4,7-tetrahydroazepin-4-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-1-benzofuran-2-carboxamide 
# 
