data_MIN
# 
_chem_comp.id                                    MIN 
_chem_comp.name                                  METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H34 N4 O2" 
_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                        386.531 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MIN 
_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        1TOM 
_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 
MIN N1   N1   N 0 1 N N N 10.316 -12.804 23.525 1.932  0.988  7.449  N1   MIN 1  
MIN C1   C1   C 0 1 N N N 11.322 -12.791 22.504 0.536  0.598  7.690  C1   MIN 2  
MIN C2   C2   C 0 1 N N N 12.596 -13.286 23.124 0.385  -0.909 7.478  C2   MIN 3  
MIN C3   C3   C 0 1 N N N 13.745 -13.251 22.146 0.773  -1.264 6.042  C3   MIN 4  
MIN C4   C4   C 0 1 N N N 13.920 -11.838 21.590 -0.139 -0.518 5.067  C4   MIN 5  
MIN C5   C5   C 0 1 N N N 12.659 -11.300 20.942 0.011  0.989  5.278  C5   MIN 6  
MIN C6   C6   C 0 1 N N N 11.548 -11.355 21.974 -0.377 1.344  6.715  C6   MIN 7  
MIN C7   C7   C 0 1 N N N 14.998 -11.809 20.571 0.249  -0.873 3.630  C7   MIN 8  
MIN N7   N7   N 0 1 N N N 16.325 -11.953 21.171 -0.625 -0.159 2.697  N7   MIN 9  
MIN C8   C8   C 0 1 N N N 17.117 -13.017 20.944 -0.466 -0.319 1.368  C8   MIN 10 
MIN O8   O8   O 0 1 N N N 16.729 -13.967 20.261 0.400  -1.054 0.945  O8   MIN 11 
MIN C9   C9   C 0 1 N N S 18.515 -13.097 21.569 -1.366 0.415  0.408  C9   MIN 12 
MIN C10  C10  C 0 1 N N N 19.580 -13.085 20.505 -2.831 -0.015 0.628  C10  MIN 13 
MIN C11  C11  C 0 1 N N N 20.555 -14.133 20.945 -3.401 -0.064 -0.814 C11  MIN 14 
MIN C12  C12  C 0 1 N N N 19.701 -15.176 21.626 -2.176 -0.570 -1.615 C12  MIN 15 
MIN N9   N9   N 0 1 N N N 18.662 -14.374 22.272 -1.015 0.077  -0.979 N9   MIN 16 
MIN C13  C13  C 0 1 N N N 17.822 -14.810 23.215 0.172  0.315  -1.568 C13  MIN 17 
MIN O13  O13  O 0 1 N N N 16.948 -14.071 23.692 1.061  0.856  -0.946 O13  MIN 18 
MIN C14  C14  C 0 1 N N N 15.819 -17.023 22.601 2.081  -1.725 -2.781 C14  MIN 19 
MIN N13  N13  N 0 1 N N N 16.618 -16.873 23.832 1.827  -0.347 -3.221 N13  MIN 20 
MIN C15  C15  C 0 1 N N R 17.932 -16.226 23.776 0.397  -0.091 -3.002 C15  MIN 21 
MIN C16  C16  C 0 1 N N N 18.532 -16.197 25.217 -0.067 1.032  -3.930 C16  MIN 22 
MIN C17  C17  C 0 1 Y N N 19.888 -15.541 25.381 0.156  0.625  -5.364 C17  MIN 23 
MIN C18  C18  C 0 1 Y N N 21.002 -16.155 24.859 -0.836 -0.043 -6.056 C18  MIN 24 
MIN C19  C19  C 0 1 Y N N 22.221 -15.529 24.960 -0.630 -0.416 -7.371 C19  MIN 25 
MIN C20  C20  C 0 1 Y N N 22.309 -14.314 25.604 0.567  -0.121 -7.994 C20  MIN 26 
MIN C21  C21  C 0 1 Y N N 21.184 -13.716 26.134 1.559  0.548  -7.302 C21  MIN 27 
MIN C22  C22  C 0 1 Y N N 19.968 -14.331 26.035 1.352  0.925  -5.988 C22  MIN 28 
MIN HN11 1HN1 H 0 0 N N N 9.450  -12.467 23.103 2.483  0.556  8.176  HN11 MIN 29 
MIN HN12 2HN1 H 0 0 N N N 10.585 -12.277 24.356 1.984  1.985  7.599  HN12 MIN 30 
MIN H1   H1   H 0 1 N N N 11.002 -13.433 21.650 0.259  0.851  8.713  H1   MIN 31 
MIN H21A 1H2  H 0 0 N N N 12.838 -12.724 24.056 -0.650 -1.199 7.656  H21A MIN 32 
MIN H22A 2H2  H 0 0 N N N 12.466 -14.303 23.561 1.035  -1.440 8.173  H22A MIN 33 
MIN H31  1H3  H 0 1 N N N 14.687 -13.641 22.595 0.666  -2.338 5.891  H31  MIN 34 
MIN H32  2H3  H 0 1 N N N 13.625 -14.006 21.334 1.809  -0.974 5.863  H32  MIN 35 
MIN H4   H4   H 0 1 N N N 14.176 -11.196 22.465 -1.175 -0.808 5.245  H4   MIN 36 
MIN H51  1H5  H 0 1 N N N 12.796 -10.282 20.507 1.047  1.278  5.100  H51  MIN 37 
MIN H52  2H5  H 0 1 N N N 12.398 -11.830 19.996 -0.638 1.520  4.584  H52  MIN 38 
MIN H61  1H6  H 0 1 N N N 10.603 -10.916 21.575 -1.412 1.054  6.893  H61  MIN 39 
MIN H62  2H6  H 0 1 N N N 11.734 -10.639 22.808 -0.269 2.418  6.865  H62  MIN 40 
MIN H71  1H7  H 0 1 N N N 14.826 -12.575 19.779 0.141  -1.947 3.480  H71  MIN 41 
MIN H72  2H7  H 0 1 N N N 14.935 -10.889 19.942 1.284  -0.584 3.452  H72  MIN 42 
MIN HN7  HN7  H 0 1 N N N 16.729 -11.256 21.796 -1.318 0.428  3.035  HN7  MIN 43 
MIN H9   H9   H 0 1 N N N 18.626 -12.223 22.252 -1.269 1.490  0.558  H9   MIN 44 
MIN H101 1H10 H 0 0 N N N 19.192 -13.228 19.469 -3.366 0.719  1.229  H101 MIN 45 
MIN H102 2H10 H 0 0 N N N 20.036 -12.083 20.327 -2.874 -1.000 1.093  H102 MIN 46 
MIN H111 1H11 H 0 0 N N N 21.196 -14.532 20.124 -3.704 0.928  -1.148 H111 MIN 47 
MIN H112 2H11 H 0 0 N N N 21.389 -13.744 21.574 -4.231 -0.768 -0.882 H112 MIN 48 
MIN H121 1H12 H 0 0 N N N 19.319 -15.978 20.952 -2.255 -0.266 -2.659 H121 MIN 49 
MIN H122 2H12 H 0 0 N N N 20.256 -15.859 22.310 -2.095 -1.654 -1.540 H122 MIN 50 
MIN H141 1H14 H 0 0 N N N 14.819 -17.515 22.643 3.141  -1.954 -2.898 H141 MIN 51 
MIN H142 2H14 H 0 0 N N N 15.698 -16.017 22.133 1.800  -1.830 -1.733 H142 MIN 52 
MIN H143 3H14 H 0 0 N N N 16.439 -17.549 21.839 1.492  -2.414 -3.387 H143 MIN 53 
MIN HN3  HN3  H 0 1 N N N 16.728 -17.792 24.259 2.329  0.256  -2.587 HN3  MIN 54 
MIN H15  H15  H 0 1 N N N 18.600 -16.803 23.096 -0.170 -0.997 -3.216 H15  MIN 55 
MIN H161 1H16 H 0 0 N N N 17.802 -15.724 25.915 -1.129 1.221  -3.768 H161 MIN 56 
MIN H162 2H16 H 0 0 N N N 18.567 -17.233 25.627 0.499  1.937  -3.716 H162 MIN 57 
MIN H18  H18  H 0 1 N N N 20.918 -17.137 24.365 -1.772 -0.274 -5.569 H18  MIN 58 
MIN H19  H19  H 0 1 N N N 23.121 -15.997 24.527 -1.405 -0.939 -7.911 H19  MIN 59 
MIN H20  H20  H 0 1 N N N 23.288 -13.815 25.696 0.728  -0.413 -9.021 H20  MIN 60 
MIN H21  H21  H 0 1 N N N 21.257 -12.739 26.640 2.496  0.778  -7.788 H21  MIN 61 
MIN H22  H22  H 0 1 N N N 19.071 -13.861 26.473 2.127  1.448  -5.448 H22  MIN 62 
# 
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 
MIN N1  C1   SING N N 1  
MIN N1  HN11 SING N N 2  
MIN N1  HN12 SING N N 3  
MIN C1  C2   SING N N 4  
MIN C1  C6   SING N N 5  
MIN C1  H1   SING N N 6  
MIN C2  C3   SING N N 7  
MIN C2  H21A SING N N 8  
MIN C2  H22A SING N N 9  
MIN C3  C4   SING N N 10 
MIN C3  H31  SING N N 11 
MIN C3  H32  SING N N 12 
MIN C4  C5   SING N N 13 
MIN C4  C7   SING N N 14 
MIN C4  H4   SING N N 15 
MIN C5  C6   SING N N 16 
MIN C5  H51  SING N N 17 
MIN C5  H52  SING N N 18 
MIN C6  H61  SING N N 19 
MIN C6  H62  SING N N 20 
MIN C7  N7   SING N N 21 
MIN C7  H71  SING N N 22 
MIN C7  H72  SING N N 23 
MIN N7  C8   SING N N 24 
MIN N7  HN7  SING N N 25 
MIN C8  O8   DOUB N N 26 
MIN C8  C9   SING N N 27 
MIN C9  C10  SING N N 28 
MIN C9  N9   SING N N 29 
MIN C9  H9   SING N N 30 
MIN C10 C11  SING N N 31 
MIN C10 H101 SING N N 32 
MIN C10 H102 SING N N 33 
MIN C11 C12  SING N N 34 
MIN C11 H111 SING N N 35 
MIN C11 H112 SING N N 36 
MIN C12 N9   SING N N 37 
MIN C12 H121 SING N N 38 
MIN C12 H122 SING N N 39 
MIN N9  C13  SING N N 40 
MIN C13 O13  DOUB N N 41 
MIN C13 C15  SING N N 42 
MIN C14 N13  SING N N 43 
MIN C14 H141 SING N N 44 
MIN C14 H142 SING N N 45 
MIN C14 H143 SING N N 46 
MIN N13 C15  SING N N 47 
MIN N13 HN3  SING N N 48 
MIN C15 C16  SING N N 49 
MIN C15 H15  SING N N 50 
MIN C16 C17  SING N N 51 
MIN C16 H161 SING N N 52 
MIN C16 H162 SING N N 53 
MIN C17 C18  DOUB Y N 54 
MIN C17 C22  SING Y N 55 
MIN C18 C19  SING Y N 56 
MIN C18 H18  SING N N 57 
MIN C19 C20  DOUB Y N 58 
MIN C19 H19  SING N N 59 
MIN C20 C21  SING Y N 60 
MIN C20 H20  SING N N 61 
MIN C21 C22  DOUB Y N 62 
MIN C21 H21  SING N N 63 
MIN C22 H22  SING N N 64 
# 
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 
MIN SMILES           ACDLabs              10.04 O=C(NCC1CCC(N)CC1)C3N(C(=O)C(NC)Cc2ccccc2)CCC3                                                                                                                                     
MIN InChI            InChI                1.02b InChI=1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1/f/h25H 
MIN InChIKey         InChI                1.02b MDSVGJAUFNXYRR-BLVPXJGIDA                                                                                                                                                          
MIN SMILES_CANONICAL CACTVS               3.341 CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N)CC3                                                                                                                     
MIN SMILES           CACTVS               3.341 CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NC[CH]3CC[CH](N)CC3                                                                                                                           
MIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N                                                                                                                               
MIN SMILES           "OpenEye OEToolkits" 1.5.0 CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N                                                                                                                                       
# 
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 
MIN "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-D-phenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide                             
MIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-methylamino-3-phenyl-propanoyl]pyrrolidine-2-carboxamide 
# 
