data_INN
# 
_chem_comp.id                                    INN 
_chem_comp.name                                  "3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL PENTANOYL)L-3-(TERT-BUTYL)GLYCYL-L-ALANINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H37 N5 O5" 
_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                        415.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INN 
_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        1BKC 
_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 
INN N1   N1   N 0 1 N N N 5.682  90.185 41.239 -0.389 -0.312 -1.102 N1   INN 1  
INN C2   C2   C 0 1 N N N 8.703  88.803 39.319 3.625  -0.851 -3.875 C2   INN 2  
INN O2   O2   O 0 1 N N N 7.102  91.044 43.166 0.838  -1.064 1.157  O2   INN 3  
INN N3   N3   N 0 1 N N N 8.600  93.094 45.813 0.842  0.265  6.004  N3   INN 4  
INN C4   C4   C 0 1 N N N 5.436  90.432 39.670 -0.670 0.448  -2.179 C4   INN 5  
INN O4   O4   O 0 1 N N N 5.321  87.097 35.148 0.070  1.016  -8.299 O4   INN 6  
INN C5   C5   C 0 1 N N S 5.086  91.259 41.959 -1.050 -0.044 0.176  C5   INN 7  
INN C6   C6   C 0 1 N N N 3.961  90.664 42.894 -2.254 -0.974 0.334  C6   INN 8  
INN C8   C8   C 0 1 N N N 4.622  89.545 43.726 -1.772 -2.424 0.404  C8   INN 9  
INN C9   C9   C 0 1 N N N 3.360  91.760 43.819 -3.005 -0.623 1.620  C9   INN 10 
INN C10  C10  C 0 1 N N N 6.208  91.808 42.809 -0.078 -0.284 1.303  C10  INN 11 
INN C11  C11  C 0 1 N N S 7.006  93.594 44.007 0.772  0.213  3.531  C11  INN 12 
INN C12  C12  C 0 1 N N N 7.151  95.115 43.921 1.852  1.284  3.369  C12  INN 13 
INN N    N    N 0 1 N N N 5.133  87.952 36.167 -0.477 1.346  -7.035 N    INN 14 
INN C    C    C 0 1 N N N 4.774  87.751 37.417 -0.097 0.664  -5.937 C    INN 15 
INN O    O    O 0 1 N N N 4.955  86.674 37.949 0.714  -0.231 -6.030 O    INN 16 
INN C0   C0   C 0 1 N N N 4.416  88.929 38.259 -0.681 1.015  -4.593 C0   INN 17 
INN CA   CA   C 0 1 N N R 5.722  89.210 38.793 -0.086 0.097  -3.523 CA   INN 18 
INN CB   CB   C 0 1 N N N 6.865  89.726 37.870 1.432  0.279  -3.482 CB   INN 19 
INN C1   C1   C 0 1 N N N 8.156  90.121 38.680 2.113  -1.061 -3.764 C1   INN 20 
INN C3   C3   C 0 1 N N N 9.169  90.611 37.606 1.816  -2.034 -2.622 C3   INN 21 
INN O1   O1   O 0 1 N N N 4.918  91.444 39.240 -1.392 1.416  -2.065 O1   INN 22 
INN C7   C7   C 0 1 N N N 2.824  90.024 42.019 -3.189 -0.804 -0.864 C7   INN 23 
INN N2   N2   N 0 1 N N N 6.249  92.952 42.897 -0.229 0.366  2.474  N2   INN 24 
INN C13  C13  C 0 1 N N N 7.438  93.032 45.097 0.110  0.367  4.877  C13  INN 25 
INN O3   O3   O 0 1 N N N 6.359  93.182 45.654 -1.081 0.584  4.945  O3   INN 26 
INN C14  C14  C 0 1 N N N 8.610  92.919 47.248 0.198  0.415  7.311  C14  INN 27 
INN C15  C15  C 0 1 N N N 9.490  94.025 47.909 1.245  0.256  8.416  C15  INN 28 
INN N4   N4   N 0 1 N N N 8.664  94.654 48.981 0.600  0.406  9.727  N4   INN 29 
INN HN1  HN1  H 0 1 N N N 6.164  89.428 41.725 0.249  -1.038 -1.175 HN1  INN 30 
INN H21  1H2  H 0 1 N N N 9.617  89.082 39.892 4.110  -1.806 -4.076 H21  INN 31 
INN H22  2H2  H 0 1 N N N 7.945  88.263 39.933 3.837  -0.158 -4.689 H22  INN 32 
INN H23  3H2  H 0 1 N N N 8.880  87.992 38.574 4.004  -0.440 -2.940 H23  INN 33 
INN HN3  HN3  H 0 1 N N N 9.452  93.269 45.281 1.795  0.092  5.949  HN3  INN 34 
INN HO4  HO4  H 0 1 N N N 5.580  87.242 34.245 -0.329 1.616  -8.942 HO4  INN 35 
INN H5   H5   H 0 1 N N N 4.631  92.036 41.301 -1.385 0.992  0.201  H5   INN 36 
INN H81  1H8  H 0 1 N N N 3.827  89.124 44.386 -2.631 -3.087 0.516  H81  INN 37 
INN H82  2H8  H 0 1 N N N 5.128  88.773 43.101 -1.238 -2.674 -0.511 H82  INN 38 
INN H83  3H8  H 0 1 N N N 5.523  89.886 44.285 -1.106 -2.545 1.258  H83  INN 39 
INN H91  1H9  H 0 1 N N N 2.565  91.339 44.479 -2.319 -0.673 2.466  H91  INN 40 
INN H92  2H9  H 0 1 N N N 4.151  92.277 44.409 -3.411 0.385  1.540  H92  INN 41 
INN H93  3H9  H 0 1 N N N 2.986  92.631 43.232 -3.819 -1.332 1.770  H93  INN 42 
INN H11  H11  H 0 1 N N N 7.579  92.673 43.748 1.226  -0.774 3.461  H11  INN 43 
INN H121 1H12 H 0 0 N N N 7.717  95.595 44.752 1.398  2.272  3.439  H121 INN 44 
INN H122 2H12 H 0 0 N N N 7.600  95.398 42.940 2.598  1.170  4.156  H122 INN 45 
INN H123 3H12 H 0 0 N N N 6.145  95.587 43.823 2.331  1.172  2.396  H123 INN 46 
INN HN   HN   H 0 1 N N N 5.292  88.936 35.951 -1.127 2.063  -6.961 HN   INN 47 
INN H01  1H0  H 0 1 N N N 3.898  89.770 37.742 -1.763 0.886  -4.621 H01  INN 48 
INN H02  2H0  H 0 1 N N N 3.596  88.779 39.000 -0.445 2.052  -4.354 H02  INN 49 
INN HA   HA   H 0 1 N N N 6.095  88.241 39.198 -0.322 -0.939 -3.762 HA   INN 50 
INN HB1  1HB  H 0 1 N N N 7.102  88.985 37.070 1.729  0.637  -2.497 HB1  INN 51 
INN HB2  2HB  H 0 1 N N N 6.516  90.571 37.231 1.731  1.005  -4.238 HB2  INN 52 
INN H1   H1   H 0 1 N N N 7.977  90.890 39.466 1.734  -1.472 -4.700 H1   INN 53 
INN H31  1H3  H 0 1 N N N 8.778  91.550 37.150 2.250  -1.653 -1.697 H31  INN 54 
INN H32  2H3  H 0 1 N N N 10.199 90.730 38.014 0.738  -2.136 -2.502 H32  INN 55 
INN H33  3H3  H 0 1 N N N 9.395  89.829 36.844 2.250  -3.007 -2.852 H33  INN 56 
INN H71  1H7  H 0 1 N N N 2.029  89.603 42.679 -2.654 -1.054 -1.781 H71  INN 57 
INN H72  2H7  H 0 1 N N N 2.412  90.744 41.274 -4.047 -1.467 -0.752 H72  INN 58 
INN H73  3H7  H 0 1 N N N 3.221  89.264 41.306 -3.532 0.228  -0.914 H73  INN 59 
INN HN2  HN2  H 0 1 N N N 5.706  93.332 42.122 -1.002 0.935  2.616  HN2  INN 60 
INN H141 1H14 H 0 0 N N N 7.580  92.892 47.674 -0.255 1.403  7.381  H141 INN 61 
INN H142 2H14 H 0 0 N N N 8.933  91.893 47.543 -0.571 -0.347 7.427  H142 INN 62 
INN H151 1H15 H 0 0 N N N 10.470 93.643 48.277 1.699  -0.732 8.346  H151 INN 63 
INN H152 2H15 H 0 0 N N N 9.892  94.762 47.175 2.015  1.019  8.300  H152 INN 64 
INN HN41 1HN4 H 0 0 N N N 9.239  95.377 49.413 1.323  0.294  10.421 HN41 INN 65 
INN HN42 2HN4 H 0 0 N N N 8.296  93.979 49.652 0.286  1.363  9.787  HN42 INN 66 
# 
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 
INN N1  C4   SING N N 1  
INN N1  C5   SING N N 2  
INN N1  HN1  SING N N 3  
INN C2  C1   SING N N 4  
INN C2  H21  SING N N 5  
INN C2  H22  SING N N 6  
INN C2  H23  SING N N 7  
INN O2  C10  DOUB N N 8  
INN N3  C13  SING N N 9  
INN N3  C14  SING N N 10 
INN N3  HN3  SING N N 11 
INN C4  CA   SING N N 12 
INN C4  O1   DOUB N N 13 
INN O4  N    SING N N 14 
INN O4  HO4  SING N N 15 
INN C5  C6   SING N N 16 
INN C5  C10  SING N N 17 
INN C5  H5   SING N N 18 
INN C6  C8   SING N N 19 
INN C6  C9   SING N N 20 
INN C6  C7   SING N N 21 
INN C8  H81  SING N N 22 
INN C8  H82  SING N N 23 
INN C8  H83  SING N N 24 
INN C9  H91  SING N N 25 
INN C9  H92  SING N N 26 
INN C9  H93  SING N N 27 
INN C10 N2   SING N N 28 
INN C11 C12  SING N N 29 
INN C11 N2   SING N N 30 
INN C11 C13  SING N N 31 
INN C11 H11  SING N N 32 
INN C12 H121 SING N N 33 
INN C12 H122 SING N N 34 
INN C12 H123 SING N N 35 
INN N   C    SING N N 36 
INN N   HN   SING N N 37 
INN C   O    DOUB N N 38 
INN C   C0   SING N N 39 
INN C0  CA   SING N N 40 
INN C0  H01  SING N N 41 
INN C0  H02  SING N N 42 
INN CA  CB   SING N N 43 
INN CA  HA   SING N N 44 
INN CB  C1   SING N N 45 
INN CB  HB1  SING N N 46 
INN CB  HB2  SING N N 47 
INN C1  C3   SING N N 48 
INN C1  H1   SING N N 49 
INN C3  H31  SING N N 50 
INN C3  H32  SING N N 51 
INN C3  H33  SING N N 52 
INN C7  H71  SING N N 53 
INN C7  H72  SING N N 54 
INN C7  H73  SING N N 55 
INN N2  HN2  SING N N 56 
INN C13 O3   DOUB N N 57 
INN C14 C15  SING N N 58 
INN C14 H141 SING N N 59 
INN C14 H142 SING N N 60 
INN C15 N4   SING N N 61 
INN C15 H151 SING N N 62 
INN C15 H152 SING N N 63 
INN N4  HN41 SING N N 64 
INN N4  HN42 SING N N 65 
# 
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 
INN SMILES           ACDLabs              10.04 O=C(NCCN)C(NC(=O)C(NC(=O)C(CC(C)C)CC(=O)NO)C(C)(C)C)C                                                                                                                                             
INN InChI            InChI                1.02b InChI=1/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13+,15+/m0/s1/f/h21-24H 
INN InChIKey         InChI                1.02b LMIQCBIEAHJAMZ-FRIJZWEJDG                                                                                                                                                                         
INN SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C                                                                                                                                
INN SMILES           CACTVS               3.341 CC(C)C[CH](CC(=O)NO)C(=O)N[CH](C(=O)N[CH](C)C(=O)NCCN)C(C)(C)C                                                                                                                                    
INN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC(C)C(=O)NCCN)C(C)(C)C                                                                                                                                     
INN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C                                                                                                                                             
# 
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 
INN "SYSTEMATIC NAME" ACDLabs              10.04 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide                                  
INN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N-[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-propan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide" 
# 
