data_MIM
# 
_chem_comp.id                                    MIM 
_chem_comp.name                                  [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H52 N6 O4" 
_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                        596.804 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MIM 
_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        2NMT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MIM CIB  CIB  C 0 1 N N N 27.921 29.272 77.507 2.268  0.126  12.798  CIB  MIM 1  
MIM NGB  NGB  N 0 1 Y N N 28.915 30.435 75.420 0.458  1.225  14.133  NGB  MIM 2  
MIM CBB  CBB  C 0 1 Y N N 27.836 29.861 76.089 0.855  0.569  13.077  CBB  MIM 3  
MIM NAB  NAB  N 0 1 Y N N 26.682 29.924 75.242 -0.209 0.358  12.273  NAB  MIM 4  
MIM CEB  CEB  C 0 1 Y N N 27.093 30.545 74.053 -1.298 0.912  12.890  CEB  MIM 5  
MIM CDB  CDB  C 0 1 Y N N 28.471 30.857 74.172 -0.861 1.450  14.045  CDB  MIM 6  
MIM C9B  C9B  C 0 1 N N N 25.307 29.417 75.587 -0.201 -0.340 10.986  C9B  MIM 7  
MIM C8B  C8B  C 0 1 N N N 24.167 29.737 74.570 0.052  0.665  9.861   C8B  MIM 8  
MIM C7B  C7B  C 0 1 N N N 23.150 30.804 75.156 0.060  -0.064 8.516   C7B  MIM 9  
MIM C6B  C6B  C 0 1 N N N 23.965 32.066 75.202 0.313  0.940  7.391   C6B  MIM 10 
MIM C3B  C3B  C 0 1 Y N N 23.984 32.789 73.838 0.322  0.221  6.067   C3B  MIM 11 
MIM C2B  C2B  C 0 1 Y N N 25.008 33.761 73.696 -0.853 0.071  5.355   C2B  MIM 12 
MIM C1B  C1B  C 0 1 Y N N 25.205 34.410 72.505 -0.845 -0.588 4.140   C1B  MIM 13 
MIM C0B  C0B  C 0 1 Y N N 24.380 34.108 71.375 0.337  -1.097 3.638   C0B  MIM 14 
MIM C5B  C5B  C 0 1 Y N N 23.330 33.120 71.478 1.512  -0.946 4.349   C5B  MIM 15 
MIM C4B  C4B  C 0 1 Y N N 23.143 32.441 72.719 1.505  -0.283 5.562   C4B  MIM 16 
MIM CAB  CAB  C 0 1 N N N 24.641 34.892 70.065 0.345  -1.817 2.314   CAB  MIM 17 
MIM CB   CB   C 0 1 N N N 24.245 36.274 70.351 0.594  -0.827 1.205   CB   MIM 18 
MIM OB   OB   O 0 1 N N N 23.386 36.488 71.192 0.749  0.347  1.465   OB   MIM 19 
MIM NS   NS   N 0 1 N N N 24.765 37.248 69.718 0.644  -1.246 -0.074  NS   MIM 20 
MIM CAS  CAS  C 0 1 N N S 24.303 38.615 70.054 0.885  -0.284 -1.151  CAS  MIM 21 
MIM CS   CS   C 0 1 N N N 24.897 39.561 69.107 0.204  -0.757 -2.410  CS   MIM 22 
MIM OS   OS   O 0 1 N N N 25.682 39.206 68.279 -0.421 -1.795 -2.406  OS   MIM 23 
MIM CBS  CBS  C 0 1 N N N 24.833 38.955 71.511 2.390  -0.165 -1.400  CBS  MIM 24 
MIM OGS  OGS  O 0 1 N N N 24.209 40.065 72.165 2.914  -1.440 -1.775  OGS  MIM 25 
MIM NK   NK   N 0 1 N N N 24.515 40.794 69.178 0.290  -0.025 -3.538  NK   MIM 26 
MIM CAK  CAK  C 0 1 N N S 25.037 41.766 68.257 -0.372 -0.485 -4.761  CAK  MIM 27 
MIM CK   CK   C 0 1 N N N 24.515 43.137 68.528 0.400  -0.003 -5.962  CK   MIM 28 
MIM OK   OK   O 0 1 N N N 23.701 43.410 69.467 1.405  0.658  -5.812  OK   MIM 29 
MIM CBK  CBK  C 0 1 N N N 24.745 41.374 66.764 -1.795 0.074  -4.812  CBK  MIM 30 
MIM CGK  CGK  C 0 1 N N N 23.328 40.880 66.487 -2.579 -0.414 -3.592  CGK  MIM 31 
MIM CDK  CDK  C 0 1 N N N 22.752 41.398 65.190 -4.002 0.145  -3.643  CDK  MIM 32 
MIM CEK  CEK  C 0 1 N N N 21.655 40.468 64.682 -4.786 -0.344 -2.423  CEK  MIM 33 
MIM NZK  NZK  N 0 1 N N N 20.497 40.631 65.554 -6.152 0.193  -2.472  NZK  MIM 34 
MIM NY   NY   N 0 1 N N N 25.049 44.024 67.710 -0.025 -0.308 -7.204  NY   MIM 35 
MIM CAY  CAY  C 0 1 N N N 24.780 45.424 67.819 0.724  0.160  -8.372  CAY  MIM 36 
MIM CBY  CBY  C 0 1 N N N 26.031 45.844 68.576 0.032  -0.319 -9.649  CBY  MIM 37 
MIM CGY  CGY  C 0 1 N N N 26.290 47.328 68.505 0.816  0.169  -10.869 CGY  MIM 38 
MIM CKY  CKY  C 0 1 N N N 25.726 48.024 69.790 0.125  -0.310 -12.146 CKY  MIM 39 
MIM CHY  CHY  C 0 1 N N N 26.017 49.515 69.700 0.909  0.178  -13.365 CHY  MIM 40 
MIM CZY  CZY  C 0 1 N N N 27.551 49.708 69.624 0.961  1.707  -13.358 CZY  MIM 41 
MIM CEY  CEY  C 0 1 N N N 28.100 49.050 68.321 1.653  2.187  -12.080 CEY  MIM 42 
MIM CDY  CDY  C 0 1 N N N 27.827 47.541 68.376 0.869  1.698  -10.861 CDY  MIM 43 
MIM HIB1 1HIB H 0 0 N N N 27.057 28.812 78.042 2.966  0.826  13.258  HIB1 MIM 44 
MIM HIB2 2HIB H 0 0 N N N 28.741 28.517 77.499 2.425  -0.868 13.214  HIB2 MIM 45 
MIM HIB3 3HIB H 0 0 N N N 28.330 30.069 78.169 2.435  0.101  11.721  HIB3 MIM 46 
MIM HEB  HEB  H 0 1 N N N 26.448 30.750 73.181 -2.313 0.920  12.520  HEB  MIM 47 
MIM HDB  HDB  H 0 1 N N N 29.099 31.351 73.412 -1.466 1.970  14.772  HDB  MIM 48 
MIM H9B1 1H9B H 0 0 N N N 25.348 28.317 75.768 0.588  -1.092 10.986  H9B1 MIM 49 
MIM H9B2 2H9B H 0 0 N N N 25.017 29.781 76.600 -1.164 -0.825 10.830  H9B2 MIM 50 
MIM H8B1 1H8B H 0 0 N N N 24.577 30.061 73.585 -0.736 1.417  9.861   H8B1 MIM 51 
MIM H8B2 2H8B H 0 0 N N N 23.641 28.810 74.240 1.015  1.150  10.017  H8B2 MIM 52 
MIM H7B1 1H7B H 0 0 N N N 22.192 30.890 74.591 0.849  -0.816 8.516   H7B1 MIM 53 
MIM H7B2 2H7B H 0 0 N N N 22.684 30.516 76.127 -0.903 -0.549 8.360   H7B2 MIM 54 
MIM H6B1 1H6B H 0 0 N N N 23.616 32.744 76.015 -0.475 1.692  7.392   H6B1 MIM 55 
MIM H6B2 2H6B H 0 0 N N N 24.998 31.867 75.570 1.277  1.425  7.548   H6B2 MIM 56 
MIM H2B  H2B  H 0 1 N N N 25.671 34.020 74.537 -1.777 0.469  5.748   H2B  MIM 57 
MIM H1B  H1B  H 0 1 N N N 26.011 35.160 72.456 -1.763 -0.706 3.584   H1B  MIM 58 
MIM H5B  H5B  H 0 1 N N N 22.678 32.886 70.619 2.436  -1.343 3.956   H5B  MIM 59 
MIM H4B  H4B  H 0 1 N N N 22.365 31.664 72.811 2.424  -0.164 6.118   H4B  MIM 60 
MIM HAB1 1HAB H 0 0 N N N 25.684 34.794 69.684 1.135  -2.569 2.313   HAB1 MIM 61 
MIM HAB2 2HAB H 0 0 N N N 24.134 34.455 69.172 -0.618 -2.302 2.158   HAB2 MIM 62 
MIM HNS  HNS  H 0 1 N N N 25.463 36.968 69.029 0.519  -2.186 -0.281  HNS  MIM 63 
MIM HAS  HAS  H 0 1 N N N 23.191 38.681 70.006 0.486  0.688  -0.866  HAS  MIM 64 
MIM HBS1 1HBS H 0 0 N N N 24.766 38.049 72.158 2.570  0.551  -2.202  HBS1 MIM 65 
MIM HBS2 2HBS H 0 0 N N N 25.937 39.103 71.486 2.883  0.176  -0.490  HBS2 MIM 66 
MIM HOGS SHOG H 0 0 N N N 24.526 40.268 73.037 3.862  -1.321 -1.922  HOGS MIM 67 
MIM HNK  HNK  H 0 1 N N N 23.840 40.988 69.918 0.791  0.805  -3.541  HNK  MIM 68 
MIM HAK  HAK  H 0 1 N N N 26.140 41.774 68.414 -0.409 -1.574 -4.767  HAK  MIM 69 
MIM HBK1 1HBK H 0 0 N N N 24.993 42.225 66.088 -1.757 1.163  -4.806  HBK1 MIM 70 
MIM HBK2 2HBK H 0 0 N N N 25.489 40.621 66.412 -2.288 -0.267 -5.722  HBK2 MIM 71 
MIM HGK1 1HGK H 0 0 N N N 23.284 39.766 66.521 -2.616 -1.504 -3.598  HGK1 MIM 72 
MIM HGK2 2HGK H 0 0 N N N 22.652 41.118 67.341 -2.086 -0.072 -2.682  HGK2 MIM 73 
MIM HDK1 1HDK H 0 0 N N N 22.392 42.448 65.287 -3.964 1.234  -3.637  HDK1 MIM 74 
MIM HDK2 2HDK H 0 0 N N N 23.543 41.563 64.422 -4.495 -0.197 -4.553  HDK2 MIM 75 
MIM HEK1 1HEK H 0 0 N N N 21.413 40.630 63.605 -4.823 -1.433 -2.429  HEK1 MIM 76 
MIM HEK2 2HEK H 0 0 N N N 21.989 39.407 64.599 -4.293 -0.002 -1.513  HEK2 MIM 77 
MIM HNZ1 1HNZ H 0 0 N N N 19.763 40.009 65.214 -6.629 -0.153 -1.653  HNZ1 MIM 78 
MIM HNZ2 2HNZ H 0 0 N N N 20.190 41.601 65.629 -6.074 1.193  -2.361  HNZ2 MIM 79 
MIM HNY  HNY  H 0 1 N N N 25.665 43.630 66.998 -0.829 -0.837 -7.325  HNY  MIM 80 
MIM HAY1 1HAY H 0 0 N N N 24.574 45.963 66.865 0.762  1.249  -8.366  HAY1 MIM 81 
MIM HAY2 2HAY H 0 0 N N N 23.804 45.705 68.280 1.738  -0.238 -8.336  HAY2 MIM 82 
MIM HBY1 1HBY H 0 0 N N N 25.991 45.496 69.634 -0.004 -1.409 -9.655  HBY1 MIM 83 
MIM HBY2 2HBY H 0 0 N N N 26.919 45.267 68.228 -0.980 0.079  -9.685  HBY2 MIM 84 
MIM HGY  HGY  H 0 1 N N N 25.778 47.780 67.623 1.830  -0.229 -10.833 HGY  MIM 85 
MIM HKY1 1HKY H 0 0 N N N 24.644 47.808 69.953 0.087  -1.399 -12.151 HKY1 MIM 86 
MIM HKY2 2HKY H 0 0 N N N 26.116 47.568 70.729 -0.888 0.088  -12.182 HKY2 MIM 87 
MIM HHY1 1HHY H 0 0 N N N 25.480 50.006 68.855 1.922  -0.220 -13.329 HHY1 MIM 88 
MIM HHY2 2HHY H 0 0 N N N 25.552 50.093 70.532 0.416  -0.163 -14.275 HHY2 MIM 89 
MIM HZY1 1HZY H 0 0 N N N 27.843 50.780 69.708 1.520  2.056  -14.226 HZY1 MIM 90 
MIM HZY2 2HZY H 0 0 N N N 28.067 49.328 70.536 -0.051 2.106  -13.394 HZY2 MIM 91 
MIM HEY1 1HEY H 0 0 N N N 27.689 49.523 67.399 2.667  1.789  -12.044 HEY1 MIM 92 
MIM HEY2 2HEY H 0 0 N N N 29.176 49.282 68.147 1.691  3.277  -12.075 HEY2 MIM 93 
MIM HDY1 1HDY H 0 0 N N N 28.400 47.029 69.183 -0.144 2.097  -10.897 HDY1 MIM 94 
MIM HDY2 2HDY H 0 0 N N N 28.265 46.993 67.509 1.362  2.040  -9.951  HDY2 MIM 95 
# 
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 
MIM CIB CBB  SING N N 1  
MIM CIB HIB1 SING N N 2  
MIM CIB HIB2 SING N N 3  
MIM CIB HIB3 SING N N 4  
MIM NGB CBB  DOUB Y N 5  
MIM NGB CDB  SING Y N 6  
MIM CBB NAB  SING Y N 7  
MIM NAB CEB  SING Y N 8  
MIM NAB C9B  SING N N 9  
MIM CEB CDB  DOUB Y N 10 
MIM CEB HEB  SING N N 11 
MIM CDB HDB  SING N N 12 
MIM C9B C8B  SING N N 13 
MIM C9B H9B1 SING N N 14 
MIM C9B H9B2 SING N N 15 
MIM C8B C7B  SING N N 16 
MIM C8B H8B1 SING N N 17 
MIM C8B H8B2 SING N N 18 
MIM C7B C6B  SING N N 19 
MIM C7B H7B1 SING N N 20 
MIM C7B H7B2 SING N N 21 
MIM C6B C3B  SING N N 22 
MIM C6B H6B1 SING N N 23 
MIM C6B H6B2 SING N N 24 
MIM C3B C2B  DOUB Y N 25 
MIM C3B C4B  SING Y N 26 
MIM C2B C1B  SING Y N 27 
MIM C2B H2B  SING N N 28 
MIM C1B C0B  DOUB Y N 29 
MIM C1B H1B  SING N N 30 
MIM C0B C5B  SING Y N 31 
MIM C0B CAB  SING N N 32 
MIM C5B C4B  DOUB Y N 33 
MIM C5B H5B  SING N N 34 
MIM C4B H4B  SING N N 35 
MIM CAB CB   SING N N 36 
MIM CAB HAB1 SING N N 37 
MIM CAB HAB2 SING N N 38 
MIM CB  OB   DOUB N N 39 
MIM CB  NS   SING N N 40 
MIM NS  CAS  SING N N 41 
MIM NS  HNS  SING N N 42 
MIM CAS CS   SING N N 43 
MIM CAS CBS  SING N N 44 
MIM CAS HAS  SING N N 45 
MIM CS  OS   DOUB N N 46 
MIM CS  NK   SING N N 47 
MIM CBS OGS  SING N N 48 
MIM CBS HBS1 SING N N 49 
MIM CBS HBS2 SING N N 50 
MIM OGS HOGS SING N N 51 
MIM NK  CAK  SING N N 52 
MIM NK  HNK  SING N N 53 
MIM CAK CK   SING N N 54 
MIM CAK CBK  SING N N 55 
MIM CAK HAK  SING N N 56 
MIM CK  OK   DOUB N N 57 
MIM CK  NY   SING N N 58 
MIM CBK CGK  SING N N 59 
MIM CBK HBK1 SING N N 60 
MIM CBK HBK2 SING N N 61 
MIM CGK CDK  SING N N 62 
MIM CGK HGK1 SING N N 63 
MIM CGK HGK2 SING N N 64 
MIM CDK CEK  SING N N 65 
MIM CDK HDK1 SING N N 66 
MIM CDK HDK2 SING N N 67 
MIM CEK NZK  SING N N 68 
MIM CEK HEK1 SING N N 69 
MIM CEK HEK2 SING N N 70 
MIM NZK HNZ1 SING N N 71 
MIM NZK HNZ2 SING N N 72 
MIM NY  CAY  SING N N 73 
MIM NY  HNY  SING N N 74 
MIM CAY CBY  SING N N 75 
MIM CAY HAY1 SING N N 76 
MIM CAY HAY2 SING N N 77 
MIM CBY CGY  SING N N 78 
MIM CBY HBY1 SING N N 79 
MIM CBY HBY2 SING N N 80 
MIM CGY CKY  SING N N 81 
MIM CGY CDY  SING N N 82 
MIM CGY HGY  SING N N 83 
MIM CKY CHY  SING N N 84 
MIM CKY HKY1 SING N N 85 
MIM CKY HKY2 SING N N 86 
MIM CHY CZY  SING N N 87 
MIM CHY HHY1 SING N N 88 
MIM CHY HHY2 SING N N 89 
MIM CZY CEY  SING N N 90 
MIM CZY HZY1 SING N N 91 
MIM CZY HZY2 SING N N 92 
MIM CEY CDY  SING N N 93 
MIM CEY HEY1 SING N N 94 
MIM CEY HEY2 SING N N 95 
MIM CDY HDY1 SING N N 96 
MIM CDY HDY2 SING N N 97 
# 
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 
MIM SMILES           ACDLabs              10.04 O=C(NCCC1CCCCC1)C(NC(=O)C(NC(=O)Cc2ccc(cc2)CCCCn3ccnc3C)CO)CCCCN 
MIM InChI            InChI                1.02b 
;InChI=1/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1/f/h36-38H
;
MIM InChIKey         InChI                1.02b WHLPIOSHBKQGHA-IDCCBABPDY 
MIM SMILES_CANONICAL CACTVS               3.341 Cc1nccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3)cc2 
MIM SMILES           CACTVS               3.341 Cc1nccn1CCCCc2ccc(CC(=O)N[CH](CO)C(=O)N[CH](CCCCN)C(=O)NCCC3CCCCC3)cc2 
MIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 
MIM SMILES           "OpenEye OEToolkits" 1.5.0 Cc1nccn1CCCCc2ccc(cc2)CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCCC3 
# 
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 
MIM "SYSTEMATIC NAME" ACDLabs              10.04 N-({4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide                                           
MIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]ethanoylamino]propanoyl]amino]hexanamide 
# 
