data_AR9
# 
_chem_comp.id                                    AR9 
_chem_comp.name                                  (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H45 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-21 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        439.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AR9 
_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        3DV1 
_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 
AR9 N1   N1   N 0 1 N N N 30.278 6.168  16.153 0.779   1.391  1.092  N1   AR9 1  
AR9 C3   C3   C 0 1 N N S 31.323 6.456  15.180 0.841   0.204  0.251  C3   AR9 2  
AR9 C5   C5   C 0 1 N N N 32.364 7.366  15.902 0.829   -1.038 1.154  C5   AR9 3  
AR9 C8   C8   C 0 1 N N R 31.705 8.757  16.161 1.368   -2.247 0.391  C8   AR9 4  
AR9 C10  C10  C 0 1 N N N 32.568 9.591  17.147 2.610   -2.787 1.105  C10  AR9 5  
AR9 C13  C13  C 0 1 N N N 32.367 9.096  18.591 3.555   -3.420 0.081  C13  AR9 6  
AR9 C16  C16  C 0 1 N N N 31.201 9.861  19.211 4.997   -3.019 0.404  C16  AR9 7  
AR9 C19  C19  C 0 1 N N N 30.968 9.424  20.696 5.453   -1.932 -0.572 C19  AR9 8  
AR9 C22  C22  C 0 1 N N N 29.861 8.350  20.772 6.086   -0.779 0.211  C22  AR9 9  
AR9 C25  C25  C 0 1 N N N 28.623 8.969  20.115 6.306   0.411  -0.726 C25  AR9 10 
AR9 C28  C28  C 0 1 N N N 27.438 8.029  20.109 5.728   1.676  -0.092 C28  AR9 11 
AR9 C31  C31  C 0 1 N N N 27.571 6.873  19.150 4.223   1.693  -0.274 C31  AR9 12 
AR9 N32  N32  N 0 1 N N N 27.946 7.135  17.863 3.574   2.821  0.125  N32  AR9 13 
AR9 C34  C34  C 0 1 N N S 28.008 6.015  16.900 2.169   3.057  -0.243 C34  AR9 14 
AR9 C36  C36  C 0 1 N N N 28.981 6.318  15.805 1.242   2.610  0.840  C36  AR9 15 
AR9 O37  O37  O 0 1 N N N 28.610 6.667  14.683 0.844   3.497  1.610  O37  AR9 16 
AR9 C38  C38  C 0 1 N N N 26.576 5.838  16.342 1.800   2.553  -1.626 C38  AR9 17 
AR9 O42  O42  O 0 1 N N N 27.328 5.755  19.581 3.680   0.715  -0.729 O42  AR9 18 
AR9 C43  C43  C 0 1 N N N 31.652 9.515  14.803 0.299   -3.343 0.350  C43  AR9 19 
AR9 C47  C47  C 0 1 N N S 31.974 5.155  14.664 -0.398  0.155  -0.652 C47  AR9 20 
AR9 O49  O49  O 0 1 N N N 32.610 4.458  15.747 -0.279  -0.937 -1.566 O49  AR9 21 
AR9 C51  C51  C 0 1 N N N 30.906 4.201  14.063 -1.649  -0.034 0.208  C51  AR9 22 
AR9 C54  C54  C 0 1 N N R 31.625 3.206  13.135 -2.895  0.070  -0.673 C54  AR9 23 
AR9 C56  C56  C 0 1 N N N 30.810 1.898  13.048 -2.896  -1.071 -1.692 C56  AR9 24 
AR9 C60  C60  C 0 1 N N N 31.666 3.731  11.708 -4.129  -0.025 0.187  C60  AR9 25 
AR9 O61  O61  O 0 1 N N N 30.756 4.431  11.293 -4.022  -0.162 1.388  O61  AR9 26 
AR9 N62  N62  N 0 1 N N N 32.730 3.385  10.981 -5.351  0.043  -0.377 N62  AR9 27 
AR9 C64  C64  C 0 1 N N N 32.842 3.809  9.590  -6.550  -0.049 0.459  C64  AR9 28 
AR9 C67  C67  C 0 1 N N N 34.201 3.298  9.066  -7.796  0.055  -0.422 C67  AR9 29 
AR9 C70  C70  C 0 1 N N N 34.331 3.477  7.529  -9.049  -0.041 0.451  C70  AR9 30 
AR9 C73  C73  C 0 1 N N N 34.469 4.972  7.162  -10.295 0.063  -0.430 C73  AR9 31 
AR9 HN1  HN1  H 0 1 N N N 30.519 5.861  17.074 0.325   1.272  1.973  HN1  AR9 32 
AR9 H3   H3   H 0 1 N N N 30.910 6.964  14.296 1.739   0.191  -0.354 H3   AR9 33 
AR9 H5   H5   H 0 1 N N N 32.660 6.909  16.858 1.450   -0.850 2.030  H5   AR9 34 
AR9 H5A  H5A  H 0 1 N N N 33.261 7.484  15.277 -0.195  -1.235 1.472  H5A  AR9 35 
AR9 H8   H8   H 0 1 N N N 30.702 8.616  16.590 1.631   -1.958 -0.626 H8   AR9 36 
AR9 H10  H10  H 0 1 N N N 33.629 9.487  16.875 3.119   -1.970 1.616  H10  AR9 37 
AR9 H10A H10A H 0 0 N N N 32.260 10.645 17.086 2.309   -3.540 1.834  H10A AR9 38 
AR9 H13  H13  H 0 1 N N N 32.145 8.019  18.587 3.464   -4.505 0.124  H13  AR9 39 
AR9 H13A H13A H 0 0 N N N 33.282 9.267  19.177 3.297   -3.074 -0.919 H13A AR9 40 
AR9 H16  H16  H 0 1 N N N 31.427 10.937 19.187 5.050   -2.638 1.423  H16  AR9 41 
AR9 H16A H16A H 0 0 N N N 30.291 9.641  18.634 5.646   -3.889 0.307  H16A AR9 42 
AR9 H19  H19  H 0 1 N N N 31.903 9.009  21.102 6.187   -2.348 -1.263 H19  AR9 43 
AR9 H19A H19A H 0 0 N N N 30.657 10.301 21.283 4.596   -1.562 -1.132 H19A AR9 44 
AR9 H22  H22  H 0 1 N N N 30.168 7.439  20.238 5.424   -0.484 1.023  H22  AR9 45 
AR9 H22A H22A H 0 0 N N N 29.658 8.057  21.813 7.044   -1.100 0.620  H22A AR9 46 
AR9 H25  H25  H 0 1 N N N 28.347 9.874  20.676 7.376   0.545  -0.894 H25  AR9 47 
AR9 H25A H25A H 0 0 N N N 28.876 9.196  19.069 5.814   0.220  -1.681 H25A AR9 48 
AR9 H28  H28  H 0 1 N N N 27.328 7.617  21.123 5.960   1.696  0.970  H28  AR9 49 
AR9 H28A H28A H 0 0 N N N 26.567 8.616  19.782 6.152   2.554  -0.579 H28A AR9 50 
AR9 HN32 HN32 H 0 0 N N N 28.174 8.066  17.578 4.061   3.489  0.674  HN32 AR9 51 
AR9 H34  H34  H 0 1 N N N 28.355 5.090  17.383 2.057   4.176  -0.290 H34  AR9 52 
AR9 H38  H38  H 0 1 N N N 25.860 5.796  17.176 1.866   1.465  -1.646 H38  AR9 53 
AR9 H38A H38A H 0 0 N N N 26.329 6.688  15.689 0.781   2.860  -1.864 H38A AR9 54 
AR9 H38B H38B H 0 0 N N N 26.521 4.904  15.764 2.487   2.973  -2.361 H38B AR9 55 
AR9 H43  H43  H 0 1 N N N 31.639 10.599 14.988 -0.636  -2.925 -0.023 H43  AR9 56 
AR9 H43A H43A H 0 0 N N N 32.537 9.256  14.204 0.627   -4.146 -0.311 H43A AR9 57 
AR9 H43B H43B H 0 0 N N N 30.742 9.226  14.257 0.145   -3.739 1.354  H43B AR9 58 
AR9 H47  H47  H 0 1 N N N 32.707 5.437  13.893 -0.479  1.088  -1.209 H47  AR9 59 
AR9 HO49 HO49 H 0 0 N N N 32.750 3.551  15.501 -0.121  -1.791 -1.140 HO49 AR9 60 
AR9 H51  H51  H 0 1 N N N 30.391 3.658  14.869 -1.620  -1.016 0.681  H51  AR9 61 
AR9 H51A H51A H 0 0 N N N 30.156 4.775  13.499 -1.682  0.738  0.977  H51A AR9 62 
AR9 H54  H54  H 0 1 N N N 32.635 3.055  13.543 -2.890  1.025  -1.197 H54  AR9 63 
AR9 H56  H56  H 0 1 N N N 30.616 1.656  11.993 -3.857  -1.100 -2.205 H56  AR9 64 
AR9 H56A H56A H 0 0 N N N 31.379 1.080  13.513 -2.100  -0.909 -2.420 H56A AR9 65 
AR9 H56B H56B H 0 0 N N N 29.854 2.026  13.576 -2.730  -2.018 -1.178 H56B AR9 66 
AR9 HN62 HN62 H 0 0 N N N 33.455 2.832  11.392 -5.436  0.153  -1.337 HN62 AR9 67 
AR9 H64  H64  H 0 1 N N N 32.020 3.384  8.995  -6.555  -1.005 0.984  H64  AR9 68 
AR9 H64A H64A H 0 0 N N N 32.780 4.904  9.510  -6.550  0.764  1.186  H64A AR9 69 
AR9 H67  H67  H 0 1 N N N 35.005 3.867  9.557  -7.791  1.011  -0.947 H67  AR9 70 
AR9 H67A H67A H 0 0 N N N 34.275 2.224  9.294  -7.796  -0.758 -1.148 H67A AR9 71 
AR9 H70  H70  H 0 1 N N N 35.223 2.937  7.179  -9.053  -0.997 0.976  H70  AR9 72 
AR9 H70A H70A H 0 0 N N N 33.426 3.077  7.048  -9.048  0.772  1.177  H70A AR9 73 
AR9 H73  H73  H 0 1 N N N 34.502 5.574  8.082  -10.295 -0.750 -1.157 H73  AR9 74 
AR9 H73A H73A H 0 0 N N N 35.396 5.125  6.590  -11.187 -0.005 0.192  H73A AR9 75 
AR9 H73B H73B H 0 0 N N N 33.607 5.281  6.552  -10.290 1.019  -0.955 H73B AR9 76 
# 
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 
AR9 N1  C3   SING N N 1  
AR9 N1  C36  SING N N 2  
AR9 C3  C5   SING N N 3  
AR9 C3  C47  SING N N 4  
AR9 C5  C8   SING N N 5  
AR9 C8  C10  SING N N 6  
AR9 C8  C43  SING N N 7  
AR9 C10 C13  SING N N 8  
AR9 C13 C16  SING N N 9  
AR9 C16 C19  SING N N 10 
AR9 C19 C22  SING N N 11 
AR9 C22 C25  SING N N 12 
AR9 C25 C28  SING N N 13 
AR9 C28 C31  SING N N 14 
AR9 C31 N32  SING N N 15 
AR9 C31 O42  DOUB N N 16 
AR9 N32 C34  SING N N 17 
AR9 C34 C36  SING N N 18 
AR9 C34 C38  SING N N 19 
AR9 C36 O37  DOUB N N 20 
AR9 C47 O49  SING N N 21 
AR9 C47 C51  SING N N 22 
AR9 C51 C54  SING N N 23 
AR9 C54 C56  SING N N 24 
AR9 C54 C60  SING N N 25 
AR9 C60 O61  DOUB N N 26 
AR9 C60 N62  SING N N 27 
AR9 N62 C64  SING N N 28 
AR9 C64 C67  SING N N 29 
AR9 C67 C70  SING N N 30 
AR9 C70 C73  SING N N 31 
AR9 N1  HN1  SING N N 32 
AR9 C3  H3   SING N N 33 
AR9 C5  H5   SING N N 34 
AR9 C5  H5A  SING N N 35 
AR9 C8  H8   SING N N 36 
AR9 C10 H10  SING N N 37 
AR9 C10 H10A SING N N 38 
AR9 C13 H13  SING N N 39 
AR9 C13 H13A SING N N 40 
AR9 C16 H16  SING N N 41 
AR9 C16 H16A SING N N 42 
AR9 C19 H19  SING N N 43 
AR9 C19 H19A SING N N 44 
AR9 C22 H22  SING N N 45 
AR9 C22 H22A SING N N 46 
AR9 C25 H25  SING N N 47 
AR9 C25 H25A SING N N 48 
AR9 C28 H28  SING N N 49 
AR9 C28 H28A SING N N 50 
AR9 N32 HN32 SING N N 51 
AR9 C34 H34  SING N N 52 
AR9 C38 H38  SING N N 53 
AR9 C38 H38A SING N N 54 
AR9 C38 H38B SING N N 55 
AR9 C43 H43  SING N N 56 
AR9 C43 H43A SING N N 57 
AR9 C43 H43B SING N N 58 
AR9 C47 H47  SING N N 59 
AR9 O49 HO49 SING N N 60 
AR9 C51 H51  SING N N 61 
AR9 C51 H51A SING N N 62 
AR9 C54 H54  SING N N 63 
AR9 C56 H56  SING N N 64 
AR9 C56 H56A SING N N 65 
AR9 C56 H56B SING N N 66 
AR9 N62 HN62 SING N N 67 
AR9 C64 H64  SING N N 68 
AR9 C64 H64A SING N N 69 
AR9 C67 H67  SING N N 70 
AR9 C67 H67A SING N N 71 
AR9 C70 H70  SING N N 72 
AR9 C70 H70A SING N N 73 
AR9 C73 H73  SING N N 74 
AR9 C73 H73A SING N N 75 
AR9 C73 H73B SING N N 76 
# 
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 
AR9 SMILES           ACDLabs              10.04 O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCCCCC(C)C1)C                                                                                                                                                  
AR9 InChI            InChI                1.02b InChI=1/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1/f/h25-27H 
AR9 InChIKey         InChI                1.02b ZUIGWVKXPZANDI-UBYKOMSTDR                                                                                                                                                                           
AR9 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1                                                                                                                            
AR9 SMILES           CACTVS               3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1                                                                                                                                   
AR9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O                                                                                                                           
AR9 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)C(C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)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 
AR9 "SYSTEMATIC NAME" ACDLabs              10.04 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide 
AR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methyl-butanamide  
# 
