data_K7I
# 
_chem_comp.id                                    K7I 
_chem_comp.name                                  L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ALA-ALA-PHE-CHLOROMETHYL KETONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-12 
_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                        307.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K7I 
_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        2QXG 
_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 
K7I CAK  CAK  C 0 1 Y N N -4.531 -3.393  40.965 -2.695 -1.803 1.085  CAK  K7I 1  
K7I CAI  CAI  C 0 1 Y N N -4.081 -3.301  42.308 -2.632 -3.157 0.813  CAI  K7I 2  
K7I CAH  CAH  C 0 1 Y N N -4.937 -3.684  43.371 -3.142 -3.648 -0.374 CAH  K7I 3  
K7I CAJ  CAJ  C 0 1 Y N N -6.266 -4.109  43.098 -3.717 -2.786 -1.288 CAJ  K7I 4  
K7I CAL  CAL  C 0 1 Y N N -6.735 -4.164  41.756 -3.781 -1.432 -1.016 CAL  K7I 5  
K7I CAR  CAR  C 0 1 Y N N -5.850 -3.850  40.666 -3.269 -0.941 0.170  CAR  K7I 6  
K7I CAM  CAM  C 0 1 N N N -6.248 -4.071  39.223 -3.338 0.535  0.466  CAM  K7I 7  
K7I CAV  CAV  C 0 1 N N S -7.174 -5.277  38.966 -2.078 1.222  -0.063 CAV  K7I 8  
K7I OAG  OAG  O 0 1 N N N -8.911 -4.257  37.776 -3.342 3.211  -0.593 OAG  K7I 9  
K7I NAO  NAO  N 0 1 N N N -6.409 -6.524  39.054 -0.910 0.733  0.674  NAO  K7I 10 
K7I CAQ  CAQ  C 0 1 N N N -6.773 -7.517  39.867 0.312  0.775  0.106  CAQ  K7I 11 
K7I OAF  OAF  O 0 1 N N N -7.925 -7.644  40.299 0.444  1.217  -1.016 OAF  K7I 12 
K7I CAU  CAU  C 0 1 N N S -5.638 -8.328  40.475 1.513  0.272  0.864  CAU  K7I 13 
K7I CAC  CAC  C 0 1 N N N -5.823 -9.821  40.179 1.678  1.079  2.153  CAC  K7I 14 
K7I NAN  NAN  N 0 1 N N N -5.717 -8.037  41.907 2.712  0.425  0.036  NAN  K7I 15 
K7I C    C    C 0 1 N N N -4.697 -8.153  42.753 3.781  -0.369 0.244  C    K7I 16 
K7I O    O    O 0 1 N N N -4.021 -7.180  43.085 3.750  -1.211 1.117  O    K7I 17 
K7I CA   CA   C 0 1 N N S -4.655 -9.433  43.592 5.014  -0.212 -0.608 CA   K7I 18 
K7I CB   CB   C 0 1 N N N -5.946 -9.579  44.399 4.655  -0.453 -2.075 CB   K7I 19 
K7I N    N    N 0 1 N N N -3.513 -9.417  44.500 6.029  -1.187 -0.185 N    K7I 20 
K7I CAT  CAT  C 0 1 N N R -7.923 -5.084  37.619 -2.203 2.735  0.126  CAT  K7I 21 
K7I CAB  CAB  C 0 1 N N N -8.448 -6.433  37.046 -0.942 3.421  -0.403 CAB  K7I 22 
K7I HAK  HAK  H 0 1 N N N -3.868 -3.114  40.160 -2.300 -1.420 2.014  HAK  K7I 23 
K7I HAI  HAI  H 0 1 N N N -3.086 -2.939  42.520 -2.183 -3.831 1.528  HAI  K7I 24 
K7I HAH  HAH  H 0 1 N N N -4.579 -3.653  44.390 -3.092 -4.706 -0.586 HAH  K7I 25 
K7I HAJ  HAJ  H 0 1 N N N -6.920 -4.390  43.910 -4.115 -3.170 -2.216 HAJ  K7I 26 
K7I HAL  HAL  H 0 1 N N N -7.759 -4.442  41.555 -4.230 -0.758 -1.731 HAL  K7I 27 
K7I HAM  HAM  H 0 1 N N N -6.778 -3.169  38.884 -4.216 0.962  -0.019 HAM  K7I 28 
K7I HAMA HAMA H 0 0 N N N -5.316 -4.281  38.678 -3.409 0.687  1.543  HAMA K7I 29 
K7I HAV  HAV  H 0 1 N N N -7.950 -5.344  39.743 -1.959 0.996  -1.123 HAV  K7I 30 
K7I HOAG HOAG H 0 0 N N N -9.012 -4.055  38.699 -3.305 3.045  -1.545 HOAG K7I 31 
K7I HNAO HNAO H 0 0 N N N -5.591 -6.634  38.489 -1.015 0.379  1.571  HNAO K7I 32 
K7I HAU  HAU  H 0 1 N N N -4.652 -8.069  40.062 1.373  -0.781 1.110  HAU  K7I 33 
K7I HAC  HAC  H 0 1 N N N -5.867 -9.977  39.091 2.547  0.716  2.701  HAC  K7I 34 
K7I HACA HACA H 0 0 N N N -4.976 -10.385 40.596 1.817  2.132  1.907  HACA K7I 35 
K7I HACB HACB H 0 0 N N N -6.759 -10.172 40.638 0.786  0.965  2.769  HACB K7I 36 
K7I HNAN HNAN H 0 0 N N N -6.596 -7.731  42.274 2.737  1.098  -0.663 HNAN K7I 37 
K7I HA   HA   H 0 1 N N N -4.554 -10.288 42.907 5.410  0.797  -0.492 HA   K7I 38 
K7I HB   HB   H 0 1 N N N -5.706 -9.614  45.472 3.902  0.270  -2.388 HB   K7I 39 
K7I HBA  HBA  H 0 1 N N N -6.603 -8.720  44.198 5.547  -0.340 -2.691 HBA  K7I 40 
K7I HBB  HBB  H 0 1 N N N -6.457 -10.508 44.107 4.260  -1.463 -2.191 HBB  K7I 41 
K7I HN   HN   H 0 1 N N N -2.665 -9.413  43.970 5.664  -2.127 -0.222 HN   K7I 42 
K7I HNA  HNA  H 0 1 N N N -3.553 -8.597  45.071 6.866  -1.101 -0.742 HNA  K7I 43 
K7I HAT  HAT  H 0 1 N N N -7.204 -4.672  36.896 -2.322 2.960  1.186  HAT  K7I 44 
K7I HAB  HAB  H 0 1 N N N -8.572 -6.346  35.956 -0.824 3.196  -1.463 HAB  K7I 45 
K7I HABA HABA H 0 0 N N N -7.726 -7.232  37.270 -1.032 4.499  -0.269 HABA K7I 46 
K7I HABB HABB H 0 0 N N N -9.417 -6.674  37.507 -0.073 3.057  0.145  HABB K7I 47 
# 
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 
K7I CAK CAI  DOUB Y N 1  
K7I CAK CAR  SING Y N 2  
K7I CAI CAH  SING N N 3  
K7I CAH CAJ  DOUB Y N 4  
K7I CAJ CAL  SING N N 5  
K7I CAL CAR  DOUB Y N 6  
K7I CAR CAM  SING N N 7  
K7I CAM CAV  SING Y N 8  
K7I CAV NAO  SING N N 9  
K7I CAV CAT  SING Y N 10 
K7I OAG CAT  SING N N 11 
K7I NAO CAQ  SING N N 12 
K7I CAQ OAF  DOUB N N 13 
K7I CAQ CAU  SING N N 14 
K7I CAU CAC  SING N N 15 
K7I CAU NAN  SING N N 16 
K7I NAN C    SING N N 17 
K7I C   O    DOUB N N 18 
K7I C   CA   SING N N 19 
K7I CA  CB   SING N N 20 
K7I CA  N    SING N N 21 
K7I CAT CAB  SING N N 22 
K7I CAK HAK  SING N N 23 
K7I CAI HAI  SING N N 24 
K7I CAH HAH  SING N N 25 
K7I CAJ HAJ  SING N N 26 
K7I CAL HAL  SING N N 27 
K7I CAM HAM  SING N N 28 
K7I CAM HAMA SING N N 29 
K7I CAV HAV  SING N N 30 
K7I OAG HOAG SING N N 31 
K7I NAO HNAO SING N N 32 
K7I CAU HAU  SING N N 33 
K7I CAC HAC  SING N N 34 
K7I CAC HACA SING N N 35 
K7I CAC HACB SING N N 36 
K7I NAN HNAN SING N N 37 
K7I CA  HA   SING N N 38 
K7I CB  HB   SING N N 39 
K7I CB  HBA  SING N N 40 
K7I CB  HBB  SING N N 41 
K7I N   HN   SING N N 42 
K7I N   HNA  SING N N 43 
K7I CAT HAT  SING N N 44 
K7I CAB HAB  SING N N 45 
K7I CAB HABA SING N N 46 
K7I CAB HABB SING N N 47 
# 
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 
K7I SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C)C)C(N)C                                                                                                                             
K7I InChI            InChI                1.02b InChI=1/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1/f/h18-19H 
K7I InChIKey         InChI                1.02b CPAOOGAUUDSJCS-DDENJWRTDP                                                                                                                                          
K7I SMILES_CANONICAL CACTVS               3.341 C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O                                                                                                          
K7I SMILES           CACTVS               3.341 C[CH](N)C(=O)N[CH](C)C(=O)N[CH](Cc1ccccc1)[CH](C)O                                                                                                                 
K7I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O                                                                                                             
K7I SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)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 
K7I "SYSTEMATIC NAME" ACDLabs              10.04 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide                                
K7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-phenyl-butan-2-yl]propanamide 
# 
