data_K7J
# 
_chem_comp.id                                    K7J 
_chem_comp.name                                  N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H36 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SUCCINYL-ALA-ALA-PRO-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                        504.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K7J 
_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        2QXH 
_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 
K7J CBF  CBF  C 0 1 Y N N 1.139  0.220  18.716 5.946   -2.055 -1.490 CBF  K7J 1  
K7J CBI  CBI  C 0 1 Y N N 1.912  0.455  19.847 5.443   -3.082 -2.266 CBI  K7J 2  
K7J CBJ  CBJ  C 0 1 Y N N 2.075  1.754  20.322 5.024   -4.257 -1.672 CBJ  K7J 3  
K7J CBK  CBK  C 0 1 Y N N 1.461  2.812  19.657 5.108   -4.406 -0.300 CBK  K7J 4  
K7J CBH  CBH  C 0 1 Y N N 0.689  2.574  18.523 5.610   -3.379 0.477  CBH  K7J 5  
K7J CBG  CBG  C 0 1 Y N N 0.522  1.276  18.046 6.035   -2.206 -0.118 CBG  K7J 6  
K7J CBD  CBD  C 0 1 N N N -0.292 0.977  16.783 6.583   -1.086 0.729  CBD  K7J 7  
K7J CAQ  CAQ  C 0 1 N N S -1.640 1.704  16.718 5.440   -0.167 1.161  CAQ  K7J 8  
K7J CAR  CAR  C 0 1 N N R -2.398 1.386  15.424 5.976   0.897  2.122  CAR  K7J 9  
K7J OAE  OAE  O 0 1 N N N -1.660 1.936  14.328 6.536   0.261  3.272  OAE  K7J 10 
K7J CAS  CAS  C 0 1 N N N -3.799 2.009  15.424 4.832   1.816  2.554  CAS  K7J 11 
K7J NAP  NAP  N 0 1 N N N -2.471 1.394  17.892 4.865   0.485  -0.018 NAP  K7J 12 
K7J CAO  CAO  C 0 1 N N N -3.031 2.369  18.603 3.589   0.920  0.007  CAO  K7J 13 
K7J OBC  OBC  O 0 1 N N N -2.885 3.566  18.360 2.918   0.772  1.006  OBC  K7J 14 
K7J CAN  CAN  C 0 1 N N S -3.867 1.936  19.813 2.998   1.591  -1.206 CAN  K7J 15 
K7J CBB  CBB  C 0 1 N N N -5.355 2.139  19.506 3.776   2.886  -1.521 CBB  K7J 16 
K7J CBA  CBA  C 0 1 N N N -5.507 3.649  19.696 2.657   3.864  -1.966 CBA  K7J 17 
K7J CAZ  CAZ  C 0 1 N N N -4.802 3.798  21.045 1.487   3.439  -1.043 CAZ  K7J 18 
K7J NAM  NAM  N 0 1 N N N -3.628 2.923  20.876 1.604   1.974  -0.936 NAM  K7J 19 
K7J CAL  CAL  C 0 1 N N N -2.515 2.965  21.612 0.600   1.125  -0.640 CAL  K7J 20 
K7J OAY  OAY  O 0 1 N N N -1.639 2.117  21.451 0.812   -0.068 -0.579 OAY  K7J 21 
K7J CAK  CAK  C 0 1 N N S -2.343 4.055  22.673 -0.786  1.658  -0.386 CAK  K7J 22 
K7J CAX  CAX  C 0 1 N N N -1.384 5.124  22.146 -0.753  2.619  0.804  CAX  K7J 23 
K7J NAJ  NAJ  N 0 1 N N N -1.802 3.471  23.908 -1.691  0.544  -0.088 NAJ  K7J 24 
K7J C    C    C 0 1 N N N -2.318 3.795  25.090 -3.013  0.670  -0.317 C    K7J 25 
K7J O    O    O 0 1 N N N -3.244 4.588  25.241 -3.454  1.705  -0.770 O    K7J 26 
K7J CA   CA   C 0 1 N N S -1.652 3.136  26.300 -3.943  -0.476 -0.011 CA   K7J 27 
K7J CB   CB   C 0 1 N N N -2.600 2.090  26.890 -3.538  -1.697 -0.840 CB   K7J 28 
K7J N    N    N 0 1 N N N -1.412 4.200  27.284 -5.317  -0.092 -0.345 N    K7J 29 
K7J CAF  CAF  C 0 1 N N N -0.224 4.766  27.477 -6.353  -0.693 0.272  CAF  K7J 30 
K7J OAU  OAU  O 0 1 N N N 0.802  4.454  26.878 -6.148  -1.552 1.104  OAU  K7J 31 
K7J CAE  CAE  C 0 1 N N N -0.211 5.869  28.539 -7.766  -0.299 -0.072 CAE  K7J 32 
K7J CAD  CAD  C 0 1 N N N 0.082  5.310  29.933 -8.745  -1.126 0.764  CAD  K7J 33 
K7J CAB  CAB  C 0 1 N N N 1.545  4.891  30.080 -10.158 -0.732 0.420  CAB  K7J 34 
K7J OAA  OAA  O 0 1 N N N 2.385  5.476  29.359 -10.361 0.123  -0.409 OAA  K7J 35 
K7J OAC  OAC  O 0 1 N N N 1.788  3.979  30.898 -11.190 -1.330 1.034  OAC  K7J 36 
K7J HBF  HBF  H 0 1 N N N 1.015  -0.790 18.353 6.273   -1.137 -1.954 HBF  K7J 37 
K7J HBI  HBI  H 0 1 N N N 2.386  -0.370 20.358 5.377   -2.966 -3.338 HBI  K7J 38 
K7J HBJ  HBJ  H 0 1 N N N 2.674  1.940  21.201 4.630   -5.059 -2.279 HBJ  K7J 39 
K7J HBK  HBK  H 0 1 N N N 1.584  3.821  20.022 4.780   -5.324 0.165  HBK  K7J 40 
K7J HBH  HBH  H 0 1 N N N 0.217  3.400  18.011 5.676   -3.495 1.549  HBH  K7J 41 
K7J HBD  HBD  H 0 1 N N N 0.304  1.291  15.914 7.068   -1.503 1.612  HBD  K7J 42 
K7J HBDA HBDA H 0 0 N N N -0.511 -0.101 16.792 7.310   -0.516 0.150  HBDA K7J 43 
K7J HAQ  HAQ  H 0 1 N N N -1.423 2.782  16.723 4.671   -0.755 1.663  HAQ  K7J 44 
K7J HAR  HAR  H 0 1 N N N -2.503 0.294  15.338 6.745   1.484  1.620  HAR  K7J 45 
K7J HOAE HOAE H 0 0 N N N -2.239 2.058  13.585 7.269   -0.339 3.072  HOAE K7J 46 
K7J HAS  HAS  H 0 1 N N N -4.135 2.158  16.461 4.063   1.229  3.056  HAS  K7J 47 
K7J HASA HASA H 0 0 N N N -3.769 2.979  14.905 5.214   2.574  3.239  HASA K7J 48 
K7J HASB HASB H 0 0 N N N -4.499 1.337  14.906 4.404   2.302  1.677  HASB K7J 49 
K7J HNAP HNAP H 0 0 N N N -2.616 0.441  18.158 5.402   0.604  -0.817 HNAP K7J 50 
K7J HAN  HAN  H 0 1 N N N -3.615 0.896  20.068 3.038   0.915  -2.060 HAN  K7J 51 
K7J HBB  HBB  H 0 1 N N N -5.615 1.821  18.486 4.282   3.259  -0.630 HBB  K7J 52 
K7J HBBA HBBA H 0 0 N N N -6.025 1.542  20.142 4.488   2.721  -2.329 HBBA K7J 53 
K7J HBA  HBA  H 0 1 N N N -5.032 4.234  18.895 2.945   4.899  -1.780 HBA  K7J 54 
K7J HBAA HBAA H 0 0 N N N -6.541 4.022  19.665 2.401   3.714  -3.015 HBAA K7J 55 
K7J HAZ  HAZ  H 0 1 N N N -4.514 4.840  21.247 1.592   3.901  -0.061 HAZ  K7J 56 
K7J HAZA HAZA H 0 0 N N N -5.433 3.527  21.904 0.532   3.714  -1.490 HAZA K7J 57 
K7J HAK  HAK  H 0 1 N N N -3.321 4.510  22.891 -1.141  2.187  -1.270 HAK  K7J 58 
K7J HAX  HAX  H 0 1 N N N -1.154 5.839  22.950 -0.080  3.448  0.583  HAX  K7J 59 
K7J HAXA HAXA H 0 0 N N N -0.454 4.646  21.804 -1.755  3.005  0.988  HAXA K7J 60 
K7J HAXB HAXB H 0 0 N N N -1.854 5.656  21.306 -0.398  2.090  1.689  HAXB K7J 61 
K7J HNAJ HNAJ H 0 0 N N N -1.040 2.825  23.859 -1.338  -0.283 0.275  HNAJ K7J 62 
K7J HA   HA   H 0 1 N N N -0.711 2.639  26.021 -3.882  -0.720 1.049  HA   K7J 63 
K7J HB   HB   H 0 1 N N N -2.828 1.330  26.128 -3.599  -1.453 -1.900 HB   K7J 64 
K7J HBC  HBC  H 0 1 N N N -2.122 1.609  27.756 -2.516  -1.982 -0.591 HBC  K7J 65 
K7J HBE  HBE  H 0 1 N N N -3.532 2.579  27.209 -4.211  -2.525 -0.618 HBE  K7J 66 
K7J HN   HN   H 0 1 N N N -2.182 4.515  27.838 -5.480  0.594  -1.011 HN   K7J 67 
K7J HAE  HAE  H 0 1 N N N 0.570  6.599  28.280 -7.910  0.760  0.142  HAE  K7J 68 
K7J HAEA HAEA H 0 0 N N N -1.205 6.339  28.559 -7.947  -0.483 -1.131 HAEA K7J 69 
K7J HAD  HAD  H 0 1 N N N -0.139 6.088  30.679 -8.601  -2.185 0.549  HAD  K7J 70 
K7J HADA HADA H 0 0 N N N -0.547 4.421  30.086 -8.564  -0.942 1.823  HADA K7J 71 
K7J HOAC HOAC H 0 0 N N N 2.719  3.790  30.894 -12.078 -1.044 0.781  HOAC K7J 72 
# 
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 
K7J CBG CBF  DOUB Y N 1  
K7J CBF CBI  SING N N 2  
K7J CBF HBF  SING Y N 3  
K7J CBI CBJ  DOUB N N 4  
K7J CBI HBI  SING N N 5  
K7J CBK CBJ  SING Y N 6  
K7J CBJ HBJ  SING N N 7  
K7J CBH CBK  DOUB Y N 8  
K7J CBK HBK  SING N N 9  
K7J CBG CBH  SING Y N 10 
K7J CBH HBH  SING Y N 11 
K7J CBD CBG  SING N N 12 
K7J CAQ CBD  SING N N 13 
K7J CBD HBD  SING N N 14 
K7J CBD HBDA SING N N 15 
K7J CAR CAQ  SING N N 16 
K7J CAQ NAP  SING N N 17 
K7J CAQ HAQ  SING N N 18 
K7J OAE CAR  SING N N 19 
K7J CAS CAR  SING N N 20 
K7J CAR HAR  SING N N 21 
K7J OAE HOAE SING N N 22 
K7J CAS HAS  SING N N 23 
K7J CAS HASA SING N N 24 
K7J CAS HASB SING N N 25 
K7J NAP CAO  SING N N 26 
K7J NAP HNAP SING N N 27 
K7J OBC CAO  DOUB N N 28 
K7J CAO CAN  SING N N 29 
K7J CBB CAN  SING N N 30 
K7J CAN NAM  SING N N 31 
K7J CAN HAN  SING N N 32 
K7J CBB CBA  SING N N 33 
K7J CBB HBB  SING N N 34 
K7J CBB HBBA SING N N 35 
K7J CBA CAZ  SING N N 36 
K7J CBA HBA  SING N N 37 
K7J CBA HBAA SING N N 38 
K7J NAM CAZ  SING N N 39 
K7J CAZ HAZ  SING N N 40 
K7J CAZ HAZA SING N N 41 
K7J NAM CAL  SING N N 42 
K7J OAY CAL  DOUB N N 43 
K7J CAL CAK  SING N N 44 
K7J CAX CAK  SING N N 45 
K7J CAK NAJ  SING N N 46 
K7J CAK HAK  SING N N 47 
K7J CAX HAX  SING N N 48 
K7J CAX HAXA SING N N 49 
K7J CAX HAXB SING N N 50 
K7J NAJ C    SING N N 51 
K7J NAJ HNAJ SING N N 52 
K7J C   O    DOUB N N 53 
K7J C   CA   SING N N 54 
K7J CA  CB   SING N N 55 
K7J CA  N    SING N N 56 
K7J CA  HA   SING N N 57 
K7J CB  HB   SING N N 58 
K7J CB  HBC  SING N N 59 
K7J CB  HBE  SING N N 60 
K7J N   CAF  SING N N 61 
K7J N   HN   SING N N 62 
K7J OAU CAF  DOUB N N 63 
K7J CAF CAE  SING N N 64 
K7J CAE CAD  SING N N 65 
K7J CAE HAE  SING N N 66 
K7J CAE HAEA SING N N 67 
K7J CAD CAB  SING N N 68 
K7J CAD HAD  SING N N 69 
K7J CAD HADA SING N N 70 
K7J OAA CAB  DOUB N N 71 
K7J CAB OAC  SING N N 72 
K7J OAC HOAC SING N N 73 
# 
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 
K7J SMILES           ACDLabs              10.04 O=C(NC(Cc1ccccc1)C(O)C)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2 
K7J InChI            InChI                1.02b 
InChI=1/C25H36N4O7/c1-15(26-21(31)11-12-22(32)33)23(34)27-16(2)25(36)29-13-7-10-20(29)24(35)28-19(17(3)30)14-18-8-5-4-6-9-18/h4-6,8-9,15-17,19-20,30H,7,10-14H2,1-3H3,(H,26,31)(H,27,34)(H,28,35)(H,32,33)/t15-,16-,17+,19-,20-/m0/s1/f/h26-28,32H 
K7J InChIKey         InChI                1.02b CORNUDIJBQWFKX-SQCHGTJIDQ 
K7J SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(O)=O 
K7J SMILES           CACTVS               3.341 C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCC(O)=O 
K7J SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)O 
K7J SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O)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 
K7J "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide                                                                            
K7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-4-oxo-butanoic acid" 
# 
