data_IXS
# 
_chem_comp.id                                    IXS 
_chem_comp.name                                  "N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H44 F N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-24 
_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                        653.807 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IXS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QZL 
_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 
IXS O2   O2   O 0 1 N N N 26.631 45.203 2.453  -4.508 2.513  2.779  O2   IXS 1  
IXS S1   S1   S 0 1 N N N 26.124 44.933 1.152  -5.723 1.881  2.400  S1   IXS 2  
IXS O1   O1   O 0 1 N N N 24.713 44.705 1.169  -6.629 1.389  3.378  O1   IXS 3  
IXS C22  C22  C 0 1 N N N 26.417 46.315 0.251  -6.601 2.878  1.164  C22  IXS 4  
IXS N24  N24  N 0 1 N N N 26.865 43.739 0.502  -5.240 0.530  1.574  N24  IXS 5  
IXS C29  C29  C 0 1 N N N 26.215 43.021 -0.595 -6.114 -0.644 1.515  C29  IXS 6  
IXS C19  C19  C 0 1 Y N N 28.160 43.310 0.906  -3.999 0.510  0.932  C19  IXS 7  
IXS C20  C20  C 0 1 Y N N 29.150 44.225 1.301  -3.405 1.699  0.535  C20  IXS 8  
IXS C15  C15  C 0 1 Y N N 30.419 43.793 1.698  -2.166 1.683  -0.106 C15  IXS 9  
IXS C14  C14  C 0 1 N N N 31.487 44.752 2.147  -1.533 2.951  -0.528 C14  IXS 10 
IXS O5   O5   O 0 1 N N N 31.662 45.836 1.585  -2.093 4.009  -0.317 O5   IXS 11 
IXS N13  N13  N 0 1 N N N 32.218 44.357 3.192  -0.336 2.934  -1.148 N13  IXS 12 
IXS C12  C12  C 0 1 N N R 33.230 45.180 3.848  0.290  4.190  -1.566 C12  IXS 13 
IXS C50  C50  C 0 1 N N N 34.570 44.440 3.881  -0.250 4.597  -2.938 C50  IXS 14 
IXS C5   C5   C 0 1 Y N N 32.800 45.613 5.203  1.783  4.004  -1.648 C5   IXS 15 
IXS C6   C6   C 0 1 Y N N 32.477 44.692 6.205  2.306  2.835  -2.168 C6   IXS 16 
IXS C7   C7   C 0 1 Y N N 32.082 45.140 7.467  3.675  2.663  -2.244 C7   IXS 17 
IXS C4   C4   C 0 1 Y N N 32.725 46.985 5.479  2.629  5.005  -1.209 C4   IXS 18 
IXS C3   C3   C 0 1 Y N N 32.333 47.435 6.739  3.999  4.836  -1.284 C3   IXS 19 
IXS C2   C2   C 0 1 Y N N 32.010 46.512 7.727  4.523  3.662  -1.799 C2   IXS 20 
IXS F1   F1   F 0 1 N N N 31.637 46.942 8.942  5.862  3.495  -1.872 F1   IXS 21 
IXS C18  C18  C 0 1 Y N N 28.462 41.936 0.913  -3.361 -0.700 0.697  C18  IXS 22 
IXS C17  C17  C 0 1 Y N N 29.725 41.496 1.308  -2.121 -0.723 0.056  C17  IXS 23 
IXS C16  C16  C 0 1 Y N N 30.699 42.421 1.693  -1.525 0.469  -0.348 C16  IXS 24 
IXS C34  C34  C 0 1 N N N 30.058 40.032 1.331  -1.441 -2.012 -0.193 C34  IXS 25 
IXS O4   O4   O 0 1 N N N 29.638 39.279 0.468  -1.962 -3.052 0.160  O4   IXS 26 
IXS N35  N35  N 0 1 N N N 30.816 39.614 2.336  -0.244 -2.034 -0.812 N35  IXS 27 
IXS C36  C36  C 0 1 N N S 31.495 38.334 2.333  0.429  -3.312 -1.060 C36  IXS 28 
IXS C56  C56  C 0 1 N N N 32.955 38.496 2.748  -0.092 -3.919 -2.364 C56  IXS 29 
IXS C58  C58  C 0 1 Y N N 33.707 39.588 1.991  -1.551 -4.261 -2.211 C58  IXS 30 
IXS C65  C65  C 0 1 Y N N 33.494 39.841 0.629  -1.924 -5.508 -1.746 C65  IXS 31 
IXS C64  C64  C 0 1 Y N N 34.207 40.851 -0.027 -3.263 -5.819 -1.600 C64  IXS 32 
IXS C63  C63  C 0 1 Y N N 35.142 41.619 0.666  -4.229 -4.884 -1.920 C63  IXS 33 
IXS C62  C62  C 0 1 Y N N 35.362 41.377 2.020  -3.856 -3.636 -2.385 C62  IXS 34 
IXS C61  C61  C 0 1 Y N N 34.643 40.360 2.674  -2.517 -3.325 -2.531 C61  IXS 35 
IXS C37  C37  C 0 1 N N N 30.793 37.430 3.339  1.938  -3.080 -1.172 C37  IXS 36 
IXS N38  N38  N 0 1 N N N 29.414 37.203 2.928  2.418  -2.388 0.032  N38  IXS 37 
IXS C39  C39  C 0 1 N N S 28.940 35.824 2.809  3.865  -2.148 -0.040 C39  IXS 38 
IXS C8   C8   C 0 1 N N N 27.424 35.806 2.661  4.129  -0.853 -0.810 C8   IXS 39 
IXS C1   C1   C 0 1 N N N 29.577 35.111 1.643  4.424  -2.027 1.354  C1   IXS 40 
IXS O3   O3   O 0 1 N N N 29.634 35.677 0.556  3.690  -2.131 2.313  O3   IXS 41 
IXS N9   N9   N 0 1 N N N 30.062 33.879 1.826  5.741  -1.804 1.534  N9   IXS 42 
IXS C10  C10  C 0 1 N N N 30.510 33.086 0.680  6.285  -1.687 2.890  C10  IXS 43 
IXS C51  C51  C 0 1 N N N 31.319 31.839 1.048  7.793  -1.437 2.814  C51  IXS 44 
IXS C52  C52  C 0 1 N N N 30.559 30.899 1.979  8.053  -0.081 2.155  C52  IXS 45 
IXS C53  C53  C 0 1 N N N 31.764 31.085 -0.202 8.381  -1.438 4.226  C53  IXS 46 
IXS H221 1H22 H 0 0 N N N 26.481 47.184 0.922  -6.957 3.798  1.627  H221 IXS 47 
IXS H222 2H22 H 0 0 N N N 27.365 46.202 -0.295 -5.923 3.122  0.347  H222 IXS 48 
IXS H223 3H22 H 0 0 N N N 25.597 46.466 -0.466 -7.449 2.313  0.778  H223 IXS 49 
IXS H291 1H29 H 0 0 N N N 26.052 43.708 -1.438 -5.895 -1.303 2.356  H291 IXS 50 
IXS H292 2H29 H 0 0 N N N 26.857 42.189 -0.920 -7.155 -0.325 1.566  H292 IXS 51 
IXS H293 3H29 H 0 0 N N N 25.247 42.626 -0.252 -5.943 -1.179 0.581  H293 IXS 52 
IXS H20  H20  H 0 1 N N N 28.927 45.282 1.298  -3.903 2.639  0.722  H20  IXS 53 
IXS HN13 HN13 H 0 0 N N N 32.062 43.436 3.549  0.110  2.089  -1.316 HN13 IXS 54 
IXS H12  H12  H 0 1 N N N 33.361 46.100 3.259  0.061  4.970  -0.839 H12  IXS 55 
IXS H501 1H50 H 0 0 N N N 34.917 44.263 2.852  -0.020 3.818  -3.665 H501 IXS 56 
IXS H502 2H50 H 0 0 N N N 35.312 45.049 4.418  -1.330 4.732  -2.879 H502 IXS 57 
IXS H503 3H50 H 0 0 N N N 34.444 43.476 4.396  0.216  5.532  -3.249 H503 IXS 58 
IXS H6   H6   H 0 1 N N N 32.533 43.633 6.002  1.644  2.055  -2.515 H6   IXS 59 
IXS H7   H7   H 0 1 N N N 31.833 44.429 8.240  4.083  1.749  -2.650 H7   IXS 60 
IXS H4   H4   H 0 1 N N N 32.973 47.700 4.709  2.220  5.920  -0.807 H4   IXS 61 
IXS H3   H3   H 0 1 N N N 32.281 48.494 6.946  4.660  5.618  -0.941 H3   IXS 62 
IXS H18  H18  H 0 1 N N N 27.713 41.219 0.611  -3.823 -1.623 1.012  H18  IXS 63 
IXS H16  H16  H 0 1 N N N 31.678 42.074 1.990  -0.566 0.454  -0.845 H16  IXS 64 
IXS HN35 HN35 H 0 0 N N N 30.924 40.209 3.132  0.172  -1.204 -1.094 HN35 IXS 65 
IXS H36  H36  H 0 1 N N N 31.466 37.905 1.321  0.227  -3.995 -0.235 H36  IXS 66 
IXS H561 1H56 H 0 0 N N N 33.467 37.541 2.560  0.030  -3.199 -3.174 H561 IXS 67 
IXS H562 2H56 H 0 0 N N N 32.953 38.789 3.808  0.471  -4.823 -2.594 H562 IXS 68 
IXS H65  H65  H 0 1 N N N 32.774 39.252 0.081  -1.169 -6.239 -1.496 H65  IXS 69 
IXS H64  H64  H 0 1 N N N 34.032 41.037 -1.076 -3.554 -6.794 -1.238 H64  IXS 70 
IXS H63  H63  H 0 1 N N N 35.692 42.396 0.156  -5.275 -5.128 -1.808 H63  IXS 71 
IXS H62  H62  H 0 1 N N N 36.082 41.968 2.566  -4.611 -2.906 -2.635 H62  IXS 72 
IXS H61  H61  H 0 1 N N N 34.820 40.175 3.723  -2.226 -2.349 -2.890 H61  IXS 73 
IXS H371 1H37 H 0 0 N N N 31.320 36.466 3.391  2.447  -4.039 -1.267 H371 IXS 74 
IXS H372 2H37 H 0 0 N N N 30.800 37.914 4.327  2.147  -2.469 -2.050 H372 IXS 75 
IXS HN38 HN38 H 0 0 N N N 29.314 37.618 2.024  2.178  -2.904 0.865  HN38 IXS 76 
IXS H39  H39  H 0 1 N N N 29.229 35.291 3.727  4.346  -2.981 -0.554 H39  IXS 77 
IXS H81  1H8  H 0 1 N N N 26.958 35.802 3.657  5.203  -0.675 -0.864 H81  IXS 78 
IXS H82  2H8  H 0 1 N N N 27.099 36.700 2.108  3.724  -0.940 -1.818 H82  IXS 79 
IXS H83  3H8  H 0 1 N N N 27.120 34.903 2.110  3.648  -0.020 -0.296 H83  IXS 80 
IXS HN9  HN9  H 0 1 N N N 30.119 33.498 2.749  6.329  -1.722 0.767  HN9  IXS 81 
IXS H101 1H10 H 0 0 N N N 31.147 33.728 0.054  5.804  -0.854 3.403  H101 IXS 82 
IXS H102 2H10 H 0 0 N N N 29.603 32.734 0.166  6.097  -2.610 3.438  H102 IXS 83 
IXS H51  H51  H 0 1 N N N 32.207 32.196 1.591  8.262  -2.224 2.224  H51  IXS 84 
IXS H521 1H52 H 0 0 N N N 30.376 29.943 1.466  9.127  0.097  2.101  H521 IXS 85 
IXS H522 2H52 H 0 0 N N N 31.155 30.720 2.886  7.633  -0.080 1.148  H522 IXS 86 
IXS H523 3H52 H 0 0 N N N 29.598 31.356 2.256  7.583  0.706  2.745  H523 IXS 87 
IXS H531 1H53 H 0 0 N N N 31.871 31.791 -1.038 8.196  -2.404 4.696  H531 IXS 88 
IXS H532 2H53 H 0 0 N N N 32.730 30.595 -0.010 9.455  -1.260 4.173  H532 IXS 89 
IXS H533 3H53 H 0 0 N N N 31.012 30.325 -0.459 7.912  -0.651 4.817  H533 IXS 90 
# 
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 
IXS C29 N24  SING N N 1  
IXS C53 C51  SING N N 2  
IXS C64 C65  DOUB N N 3  
IXS C64 C63  SING N N 4  
IXS C22 S1   SING N N 5  
IXS O4  C34  DOUB N N 6  
IXS N24 C19  SING N N 7  
IXS N24 S1   SING N N 8  
IXS O3  C1   DOUB N N 9  
IXS C65 C58  SING N N 10 
IXS C63 C62  DOUB N N 11 
IXS C10 C51  SING N N 12 
IXS C10 N9   SING Y N 13 
IXS C19 C18  DOUB Y N 14 
IXS C19 C20  SING Y N 15 
IXS C18 C17  SING N N 16 
IXS C51 C52  SING N N 17 
IXS S1  O1   DOUB N N 18 
IXS S1  O2   DOUB N N 19 
IXS C20 C15  DOUB N N 20 
IXS C17 C34  SING N N 21 
IXS C17 C16  DOUB N N 22 
IXS C34 N35  SING N N 23 
IXS O5  C14  DOUB N N 24 
IXS C1  N9   SING N N 25 
IXS C1  C39  SING N N 26 
IXS C16 C15  SING N N 27 
IXS C15 C14  SING Y N 28 
IXS C58 C61  DOUB Y N 29 
IXS C58 C56  SING Y N 30 
IXS C62 C61  SING N N 31 
IXS C14 N13  SING Y N 32 
IXS C36 N35  SING N N 33 
IXS C36 C56  SING Y N 34 
IXS C36 C37  SING N N 35 
IXS C8  C39  SING Y N 36 
IXS C39 N38  SING N N 37 
IXS N38 C37  SING N N 38 
IXS N13 C12  SING Y N 39 
IXS C12 C50  SING N N 40 
IXS C12 C5   SING N N 41 
IXS C5  C4   DOUB Y N 42 
IXS C5  C6   SING Y N 43 
IXS C4  C3   SING N N 44 
IXS C6  C7   DOUB N N 45 
IXS C3  C2   DOUB N N 46 
IXS C7  C2   SING N N 47 
IXS C2  F1   SING N N 48 
IXS C22 H221 SING N N 49 
IXS C22 H222 SING N N 50 
IXS C22 H223 SING N N 51 
IXS C29 H291 SING N N 52 
IXS C29 H292 SING N N 53 
IXS C29 H293 SING Y N 54 
IXS C20 H20  SING N N 55 
IXS N13 HN13 SING Y N 56 
IXS C12 H12  SING N N 57 
IXS C50 H501 SING Y N 58 
IXS C50 H502 SING Y N 59 
IXS C50 H503 SING N N 60 
IXS C6  H6   SING Y N 61 
IXS C7  H7   SING N N 62 
IXS C4  H4   SING Y N 63 
IXS C3  H3   SING N N 64 
IXS C18 H18  SING N N 65 
IXS C16 H16  SING N N 66 
IXS N35 HN35 SING N N 67 
IXS C36 H36  SING N N 68 
IXS C56 H561 SING N N 69 
IXS C56 H562 SING N N 70 
IXS C65 H65  SING N N 71 
IXS C64 H64  SING N N 72 
IXS C63 H63  SING N N 73 
IXS C62 H62  SING N N 74 
IXS C61 H61  SING N N 75 
IXS C37 H371 SING N N 76 
IXS C37 H372 SING N N 77 
IXS N38 HN38 SING N N 78 
IXS C39 H39  SING N N 79 
IXS C8  H81  SING N N 80 
IXS C8  H82  SING N N 81 
IXS C8  H83  SING N N 82 
IXS N9  HN9  SING N N 83 
IXS C10 H101 SING N N 84 
IXS C10 H102 SING N N 85 
IXS C51 H51  SING N N 86 
IXS C52 H521 SING N N 87 
IXS C52 H522 SING N N 88 
IXS C52 H523 SING N N 89 
IXS C53 H531 SING N N 90 
IXS C53 H532 SING N N 91 
IXS C53 H533 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 
IXS SMILES           ACDLabs              10.04 O=S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccc(F)cc2)C)C(=O)NC(Cc3ccccc3)CNC(C(=O)NCC(C)C)C)C)C 
IXS InChI            InChI                1.02b 
;InChI=1/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1/f/h37-39H
;
IXS InChIKey         InChI                1.02b FZTXBRKPIRTQCY-DBLYTYIJDK 
IXS SMILES_CANONICAL CACTVS               3.341 CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccc(F)cc3)N(C)[S](C)(=O)=O 
IXS SMILES           CACTVS               3.341 CC(C)CNC(=O)[CH](C)NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccc(F)cc3)N(C)[S](C)(=O)=O 
IXS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c3ccc(cc3)F 
IXS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CNC(=O)C(C)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccc(cc3)F 
# 
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 
IXS "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(1S)-1-benzyl-2-({(1S)-1-methyl-2-[(2-methylpropyl)amino]-2-oxoethyl}amino)ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide"    
IXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-(methyl-methylsulfonyl-amino)-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxo-propan-2-yl]amino]-3-phenyl-propan-2-yl]benzene-1,3-dicarboxamide" 
# 
