data_IVS
# 
_chem_comp.id                                    IVS 
_chem_comp.name                                  "3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H47 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-04 
_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                        485.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IVS 
_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        1ME6 
_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 
IVS C57  C57  C 0 1 N N N 54.273 65.534 24.303 -2.705 0.022  7.929   C57  IVS 1  
IVS O56  O56  O 0 1 N N N 53.442 64.342 24.460 -2.212 -0.346 6.614   O56  IVS 2  
IVS C53  C53  C 0 1 N N N 53.800 63.517 25.477 -0.977 0.017  6.234   C53  IVS 3  
IVS O75  O75  O 0 1 N N N 54.704 63.894 26.255 -0.276 0.651  6.986   O75  IVS 4  
IVS C52  C52  C 0 1 N N N 53.456 62.086 25.521 -0.466 -0.364 4.869   C52  IVS 5  
IVS C51  C51  C 0 1 N N S 53.723 61.295 24.209 0.956  0.168  4.690   C51  IVS 6  
IVS O72  O72  O 0 1 N N N 52.549 60.483 23.883 0.951  1.592  4.815   O72  IVS 7  
IVS C23  C23  C 0 1 N N S 54.979 60.342 24.324 1.476  -0.219 3.304   C23  IVS 8  
IVS C58  C58  C 0 1 N N N 55.228 59.522 23.042 2.899  0.314  3.125   C58  IVS 9  
IVS N22  N22  N 0 1 N N N 54.804 59.412 25.455 0.605  0.357  2.277   N22  IVS 10 
IVS C21  C21  C 0 1 N N N 55.793 59.197 26.277 0.332  -0.338 1.156   C21  IVS 11 
IVS O19  O19  O 0 1 N N N 56.804 59.918 26.346 0.716  -1.484 1.046   O19  IVS 12 
IVS C20  C20  C 0 1 N N S 55.638 57.967 27.190 -0.449 0.305  0.040   C20  IVS 13 
IVS N19  N19  N 0 1 N N N 56.636 56.994 26.702 -0.017 -0.252 -1.243  N19  IVS 14 
IVS C18  C18  C 0 1 N N N 56.298 55.742 26.349 -0.074 0.501  -2.358  C18  IVS 15 
IVS O36  O36  O 0 1 N N N 55.164 55.272 26.422 -0.401 1.666  -2.286  O36  IVS 16 
IVS C17  C17  C 0 1 N N S 57.448 54.867 25.858 0.269  -0.103 -3.695  C17  IVS 17 
IVS N16  N16  N 0 1 N N N 57.319 53.678 26.702 -0.449 0.609  -4.753  N16  IVS 18 
IVS C12  C12  C 0 1 N N N 58.332 53.433 27.589 -0.807 -0.038 -5.880  C12  IVS 19 
IVS O15  O15  O 0 1 N N N 59.350 54.136 27.726 -0.533 -1.212 -6.017  O15  IVS 20 
IVS C10  C10  C 0 1 N N N 58.104 52.201 28.427 -1.547 0.695  -6.968  C10  IVS 21 
IVS C2   C2   C 0 1 N N N 57.749 52.502 29.893 -1.830 -0.262 -8.127  C2   IVS 22 
IVS C6   C6   C 0 1 N N N 56.536 53.422 30.000 -2.581 0.482  -9.233  C6   IVS 23 
IVS C76  C76  C 0 1 N N N 53.608 66.531 23.348 -4.128 -0.511 8.108   C76  IVS 24 
IVS C60  C60  C 0 1 N N N 56.562 59.861 22.366 3.477  -0.206 1.808   C60  IVS 25 
IVS C67  C67  C 0 1 N N N 57.768 59.617 23.279 4.833  0.452  1.550   C67  IVS 26 
IVS C63  C63  C 0 1 N N N 56.707 59.011 21.148 3.655  -1.723 1.893   C63  IVS 27 
IVS C38  C38  C 0 1 N N N 55.876 58.369 28.701 -1.941 0.031  0.239   C38  IVS 28 
IVS C40  C40  C 0 1 N N N 54.833 59.386 29.156 -2.177 -1.477 0.317   C40  IVS 29 
IVS C44  C44  C 0 1 N N N 55.752 57.145 29.618 -2.411 0.688  1.539   C44  IVS 30 
IVS C25  C25  C 0 1 N N N 57.327 54.579 24.330 1.776  0.012  -3.935  C25  IVS 31 
IVS C27  C27  C 0 1 N N N 57.442 55.860 23.536 2.204  1.473  -3.792  C27  IVS 32 
IVS C31  C31  C 0 1 N N N 58.448 53.696 23.881 2.523  -0.841 -2.908  C31  IVS 33 
IVS C1   C1   C 0 1 N N N 57.560 51.140 30.581 -0.508 -0.798 -8.681  C1   IVS 34 
IVS H571 1H57 H 0 0 N N N 54.517 66.001 25.285 -2.710 1.108  8.024   H571 IVS 35 
IVS H572 2H57 H 0 0 N N N 55.308 65.277 23.978 -2.058 -0.406 8.693   H572 IVS 36 
IVS H521 1H52 H 0 0 N N N 53.975 61.594 26.376 -0.461 -1.450 4.774   H521 IVS 37 
IVS H522 2H52 H 0 0 N N N 52.394 61.957 25.835 -1.113 0.064  4.105   H522 IVS 38 
IVS H511 1H51 H 0 0 N N N 53.929 62.043 23.408 1.604  -0.260 5.454   H511 IVS 39 
IVS HO72 HO72 H 0 0 N N N 52.712 59.999 23.081 0.367  1.931  4.123   HO72 IVS 40 
IVS H231 1H23 H 0 0 N N N 55.864 61.000 24.485 1.480  -1.305 3.209   H231 IVS 41 
IVS H581 1H58 H 0 0 N N N 55.151 58.428 23.247 2.879  1.403  3.108   H581 IVS 42 
IVS H582 2H58 H 0 0 N N N 54.379 59.632 22.327 3.521  -0.024 3.954   H582 IVS 43 
IVS H221 1H22 H 0 0 N N N 53.956 58.891 25.680 0.225  1.241  2.404   H221 IVS 44 
IVS H201 1H20 H 0 0 N N N 54.612 57.530 27.154 -0.272 1.380  0.047   H201 IVS 45 
IVS H191 1H19 H 0 0 N N N 57.629 57.201 26.601 0.308  -1.165 -1.290  H191 IVS 46 
IVS H171 1H17 H 0 0 N N N 58.457 55.332 25.947 -0.019 -1.154 -3.703  H171 IVS 47 
IVS H161 1H16 H 0 0 N N N 56.533 53.028 26.672 -0.668 1.548  -4.643  H161 IVS 48 
IVS H101 1H10 H 0 0 N N N 57.329 51.548 27.961 -2.488 1.077  -6.574  H101 IVS 49 
IVS H102 2H10 H 0 0 N N N 58.983 51.518 28.368 -0.938 1.526  -7.325  H102 IVS 50 
IVS HC21 1HC2 H 0 0 N N N 58.560 53.067 30.407 -2.439 -1.093 -7.771  HC21 IVS 51 
IVS HC61 1HC6 H 0 0 N N N 56.278 53.640 31.062 -2.783 -0.200 -10.058 HC61 IVS 52 
IVS HC62 2HC6 H 0 0 N N N 56.683 54.360 29.415 -3.523 0.864  -8.838  HC62 IVS 53 
IVS HC63 3HC6 H 0 0 N N N 55.661 53.008 29.445 -1.973 1.313  -9.589  HC63 IVS 54 
IVS H761 1H76 H 0 0 N N N 54.242 67.440 23.228 -4.498 -0.234 9.095   H761 IVS 55 
IVS H762 2H76 H 0 0 N N N 53.363 66.063 22.365 -4.776 -0.081 7.344   H762 IVS 56 
IVS H763 3H76 H 0 0 N N N 52.572 66.787 23.672 -4.124 -1.596 8.013   H763 IVS 57 
IVS H601 1H60 H 0 0 N N N 56.545 60.947 22.113 2.795  0.033  0.992   H601 IVS 58 
IVS H671 1H67 H 0 0 N N N 58.738 59.863 22.787 5.245  0.081  0.612   H671 IVS 59 
IVS H672 2H67 H 0 0 N N N 57.657 60.166 24.242 4.706  1.533  1.489   H672 IVS 60 
IVS H673 3H67 H 0 0 N N N 57.770 58.571 23.666 5.515  0.211  2.366   H673 IVS 61 
IVS H631 1H63 H 0 0 N N N 57.677 59.257 20.656 4.405  -1.959 2.648   H631 IVS 62 
IVS H632 2H63 H 0 0 N N N 56.605 57.923 21.371 2.706  -2.185 2.168   H632 IVS 63 
IVS H633 3H63 H 0 0 N N N 55.839 59.106 20.454 3.979  -2.106 0.926   H633 IVS 64 
IVS H381 1H38 H 0 0 N N N 56.901 58.801 28.767 -2.501 0.444  -0.599  H381 IVS 65 
IVS H401 1H40 H 0 0 N N N 55.000 59.669 30.221 -3.240 -1.672 0.458   H401 IVS 66 
IVS H402 2H40 H 0 0 N N N 54.807 60.279 28.489 -1.842 -1.945 -0.608  H402 IVS 67 
IVS H403 3H40 H 0 0 N N N 53.794 59.019 28.983 -1.617 -1.890 1.156   H403 IVS 68 
IVS H441 1H44 H 0 0 N N N 55.919 57.428 30.683 -1.975 0.164  2.389   H441 IVS 69 
IVS H442 2H44 H 0 0 N N N 54.776 56.623 29.479 -2.095 1.731  1.554   H442 IVS 70 
IVS H443 3H44 H 0 0 N N N 56.431 56.320 29.298 -3.498 0.637  1.599   H443 IVS 71 
IVS H251 1H25 H 0 0 N N N 56.337 54.094 24.160 2.012  -0.339 -4.939  H251 IVS 72 
IVS H271 1H27 H 0 0 N N N 57.355 55.654 22.443 3.277  1.556  -3.963  H271 IVS 73 
IVS H272 2H27 H 0 0 N N N 56.702 56.623 23.873 1.672  2.081  -4.523  H272 IVS 74 
IVS H273 3H27 H 0 0 N N N 58.377 56.415 23.779 1.968  1.825  -2.787  H273 IVS 75 
IVS H311 1H31 H 0 0 N N N 58.361 53.490 22.788 2.240  -0.529 -1.902  H311 IVS 76 
IVS H312 2H31 H 0 0 N N N 59.444 54.119 24.147 2.264  -1.890 -3.049  H312 IVS 77 
IVS H313 3H31 H 0 0 N N N 58.503 52.756 24.479 3.597  -0.711 -3.040  H313 IVS 78 
IVS HC11 1HC1 H 0 0 N N N 57.302 51.358 31.643 0.099  0.032  -9.037  HC11 IVS 79 
IVS HC12 2HC1 H 0 0 N N N 56.814 50.486 30.070 0.026  -1.329 -7.893  HC12 IVS 80 
IVS HC13 3HC1 H 0 0 N N N 58.438 50.461 30.468 -0.710 -1.481 -9.506  HC13 IVS 81 
# 
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 
IVS C57 O56  SING N N 1  
IVS C57 C76  SING N N 2  
IVS C57 H571 SING N N 3  
IVS C57 H572 SING N N 4  
IVS O56 C53  SING N N 5  
IVS C53 O75  DOUB N N 6  
IVS C53 C52  SING N N 7  
IVS C52 C51  SING N N 8  
IVS C52 H521 SING N N 9  
IVS C52 H522 SING N N 10 
IVS C51 O72  SING N N 11 
IVS C51 C23  SING N N 12 
IVS C51 H511 SING N N 13 
IVS O72 HO72 SING N N 14 
IVS C23 C58  SING N N 15 
IVS C23 N22  SING N N 16 
IVS C23 H231 SING N N 17 
IVS C58 C60  SING N N 18 
IVS C58 H581 SING N N 19 
IVS C58 H582 SING N N 20 
IVS N22 C21  SING N N 21 
IVS N22 H221 SING N N 22 
IVS C21 O19  DOUB N N 23 
IVS C21 C20  SING N N 24 
IVS C20 N19  SING N N 25 
IVS C20 C38  SING N N 26 
IVS C20 H201 SING N N 27 
IVS N19 C18  SING N N 28 
IVS N19 H191 SING N N 29 
IVS C18 O36  DOUB N N 30 
IVS C18 C17  SING N N 31 
IVS C17 N16  SING N N 32 
IVS C17 C25  SING N N 33 
IVS C17 H171 SING N N 34 
IVS N16 C12  SING N N 35 
IVS N16 H161 SING N N 36 
IVS C12 O15  DOUB N N 37 
IVS C12 C10  SING N N 38 
IVS C10 C2   SING N N 39 
IVS C10 H101 SING N N 40 
IVS C10 H102 SING N N 41 
IVS C2  C6   SING N N 42 
IVS C2  C1   SING N N 43 
IVS C2  HC21 SING N N 44 
IVS C6  HC61 SING N N 45 
IVS C6  HC62 SING N N 46 
IVS C6  HC63 SING N N 47 
IVS C76 H761 SING N N 48 
IVS C76 H762 SING N N 49 
IVS C76 H763 SING N N 50 
IVS C60 C67  SING N N 51 
IVS C60 C63  SING N N 52 
IVS C60 H601 SING N N 53 
IVS C67 H671 SING N N 54 
IVS C67 H672 SING N N 55 
IVS C67 H673 SING N N 56 
IVS C63 H631 SING N N 57 
IVS C63 H632 SING N N 58 
IVS C63 H633 SING N N 59 
IVS C38 C40  SING N N 60 
IVS C38 C44  SING N N 61 
IVS C38 H381 SING N N 62 
IVS C40 H401 SING N N 63 
IVS C40 H402 SING N N 64 
IVS C40 H403 SING N N 65 
IVS C44 H441 SING N N 66 
IVS C44 H442 SING N N 67 
IVS C44 H443 SING N N 68 
IVS C25 C27  SING N N 69 
IVS C25 C31  SING N N 70 
IVS C25 H251 SING N N 71 
IVS C27 H271 SING N N 72 
IVS C27 H272 SING N N 73 
IVS C27 H273 SING N N 74 
IVS C31 H311 SING N N 75 
IVS C31 H312 SING N N 76 
IVS C31 H313 SING N N 77 
IVS C1  HC11 SING N N 78 
IVS C1  HC12 SING N N 79 
IVS C1  HC13 SING N N 80 
# 
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 
IVS SMILES           ACDLabs              10.04 O=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C                                                                                                                                               
IVS InChI            InChI                1.02b InChI=1/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1/f/h26-28H 
IVS InChIKey         InChI                1.02b SMVMSLPPAGGLDL-UFDNNKAZDY                                                                                                                                                                                    
IVS SMILES_CANONICAL CACTVS               3.341 CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C                                                                                                                             
IVS SMILES           CACTVS               3.341 CCOC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C                                                                                                                                   
IVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O                                                                                                                              
IVS SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(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 
IVS "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide                                   
IVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate" 
# 
