data_PCM
# 
_chem_comp.id                                    PCM 
_chem_comp.name                                  1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H42 N4 O7" 
_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                        594.698 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCM 
_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        1AU3 
_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 
PCM C1   C1   C 0 1 Y N N -26.764 -10.177 57.228 -1.475 -0.324 12.243  C1   PCM 1  
PCM C2   C2   C 0 1 Y N N -25.498 -10.642 57.582 -0.118 -0.335 11.981  C2   PCM 2  
PCM C3   C3   C 0 1 Y N N -24.846 -11.610 56.789 0.361  0.188  10.795  C3   PCM 3  
PCM C4   C4   C 0 1 Y N N -25.453 -12.120 55.644 -0.516 0.722  9.871   C4   PCM 4  
PCM C5   C5   C 0 1 Y N N -26.718 -11.648 55.303 -1.873 0.738  10.135  C5   PCM 5  
PCM C6   C6   C 0 1 Y N N -27.377 -10.678 56.092 -2.353 0.210  11.319  C6   PCM 6  
PCM C7   C7   C 0 1 N N N -24.756 -13.159 54.788 0.005  1.293  8.577   C7   PCM 7  
PCM O8   O8   O 0 1 N N N -24.069 -14.238 55.461 0.049  0.249  7.570   O8   PCM 8  
PCM C9   C9   C 0 1 N N N -24.195 -15.652 55.363 0.486  0.530  6.328   C9   PCM 9  
PCM O10  O10  O 0 1 N N N -24.831 -16.326 56.186 0.843  1.657  6.050   O10  PCM 10 
PCM C11  C11  C 0 1 N N S -23.573 -17.642 54.109 1.085  -0.156 4.068   C11  PCM 11 
PCM C12  C12  C 0 1 N N N -23.560 -17.982 52.626 2.432  -0.867 3.920   C12  PCM 12 
PCM C13  C13  C 0 1 N N N -24.786 -17.579 51.819 3.428  -0.289 4.928   C13  PCM 13 
PCM C14  C14  C 0 1 N N N -24.841 -16.076 51.573 4.731  -1.089 4.874   C14  PCM 14 
PCM C15  C15  C 0 1 N N N -24.703 -18.309 50.527 3.713  1.173  4.582   C15  PCM 15 
PCM C16  C16  C 0 1 N N N -22.363 -18.244 54.805 0.137  -0.651 3.007   C16  PCM 16 
PCM O17  O17  O 0 1 N N N -21.256 -18.251 54.265 -0.902 -1.187 3.325   O17  PCM 17 
PCM N18  N18  N 0 1 N N N -22.583 -18.724 56.022 0.444  -0.498 1.703   N18  PCM 18 
PCM C19  C19  C 0 1 N N R -21.637 -19.286 56.846 -0.477 -0.979 0.672   C19  PCM 19 
PCM N20  N20  N 0 1 N N N -23.566 -16.201 54.333 0.527  -0.439 5.393   N20  PCM 20 
PCM C21  C21  C 0 1 N N N -21.165 -20.682 56.537 0.294  -1.356 -0.603  C21  PCM 21 
PCM C22  C22  C 0 1 N N N -22.102 -19.322 58.293 -1.416 0.134  0.240   C22  PCM 22 
PCM O23  O23  O 0 1 N N N -22.305 -18.200 58.723 -1.867 1.029  0.913   O23  PCM 23 
PCM C24  C24  C 0 1 Y N N -13.389 -26.504 60.056 2.027  -0.183 -12.136 C24  PCM 24 
PCM C25  C25  C 0 1 Y N N -13.115 -25.194 59.679 0.658  -0.136 -11.950 C25  PCM 25 
PCM C26  C26  C 0 1 Y N N -14.036 -24.482 58.914 0.138  0.349  -10.765 C26  PCM 26 
PCM C27  C27  C 0 1 Y N N -15.230 -25.065 58.518 0.986  0.787  -9.765  C27  PCM 27 
PCM C28  C28  C 0 1 Y N N -15.493 -26.373 58.903 2.355  0.745  -9.953  C28  PCM 28 
PCM C29  C29  C 0 1 Y N N -14.577 -27.093 59.669 2.876  0.255  -11.137 C29  PCM 29 
PCM C30  C30  C 0 1 N N N -16.202 -24.308 57.660 0.419  1.316  -8.473  C30  PCM 30 
PCM O31  O31  O 0 1 N N N -16.990 -24.941 56.627 0.265  0.224  -7.529  O31  PCM 31 
PCM C32  C32  C 0 1 N N N -18.406 -24.838 56.563 -0.227 0.462  -6.299  C32  PCM 32 
PCM O33  O33  O 0 1 N N N -19.076 -25.665 55.956 -0.543 1.591  -5.979  O33  PCM 33 
PCM C34  C34  C 0 1 N N S -20.388 -23.557 57.264 -0.968 -0.304 -4.108  C34  PCM 34 
PCM C35  C35  C 0 1 N N N -21.148 -24.782 57.776 -2.361 -0.935 -4.055  C35  PCM 35 
PCM C36  C36  C 0 1 N N N -21.798 -25.750 56.795 -3.256 -0.285 -5.113  C36  PCM 36 
PCM C37  C37  C 0 1 N N N -23.154 -25.247 56.410 -4.599 -1.016 -5.164  C37  PCM 37 
PCM C38  C38  C 0 1 N N N -21.913 -27.079 57.470 -3.488 1.182  -4.751  C38  PCM 38 
PCM C39  C39  C 0 1 N N N -20.559 -22.408 58.251 -0.100 -0.914 -3.038  C39  PCM 39 
PCM O40  O40  O 0 1 N N N -20.391 -22.622 59.452 0.918  -1.498 -3.344  O40  PCM 40 
PCM N41  N41  N 0 1 N N N -20.882 -21.183 57.816 -0.455 -0.811 -1.742  N41  PCM 41 
PCM C42  C42  C 0 1 N N N -21.000 -20.172 58.807 -1.655 -0.135 -1.234  C42  PCM 42 
PCM N43  N43  N 0 1 N N N -18.948 -23.807 57.204 -0.370 -0.551 -5.422  N43  PCM 43 
PCM H1   H1   H 0 1 N N N -27.277 -9.418  57.842 -1.850 -0.734 13.169  H1   PCM 44 
PCM H2   H2   H 0 1 N N N -25.012 -10.244 58.489 0.567  -0.753 12.703  H2   PCM 45 
PCM H3   H3   H 0 1 N N N -23.843 -11.974 57.069 1.421  0.180  10.590  H3   PCM 46 
PCM H5   H5   H 0 1 N N N -27.203 -12.047 54.396 -2.559 1.156  9.413   H5   PCM 47 
PCM H6   H6   H 0 1 N N N -28.379 -10.308 55.818 -3.413 0.219  11.523  H6   PCM 48 
PCM H71  1H7  H 0 1 N N N -25.487 -13.586 54.062 1.009  1.689  8.734   H71  PCM 49 
PCM H72  2H7  H 0 1 N N N -24.046 -12.647 54.096 -0.652 2.095  8.242   H72  PCM 50 
PCM H11  H11  H 0 1 N N N -24.512 -18.069 54.530 1.228  0.918  3.956   H11  PCM 51 
PCM H121 1H12 H 0 0 N N N -22.645 -17.554 52.153 2.812  -0.719 2.909   H121 PCM 52 
PCM H122 2H12 H 0 0 N N N -23.368 -19.072 52.494 2.303  -1.933 4.107   H122 PCM 53 
PCM H13  H13  H 0 1 N N N -25.713 -17.837 52.381 3.005  -0.349 5.931   H13  PCM 54 
PCM H141 1H14 H 0 0 N N N -25.739 -15.780 50.981 5.440  -0.677 5.592   H141 PCM 55 
PCM H142 2H14 H 0 0 N N N -24.782 -15.507 52.530 4.528  -2.131 5.121   H142 PCM 56 
PCM H143 3H14 H 0 0 N N N -23.903 -15.710 51.093 5.153  -1.028 3.871   H143 PCM 57 
PCM H151 1H15 H 0 0 N N N -25.601 -18.013 49.935 4.023  1.246  3.540   H151 PCM 58 
PCM H152 2H15 H 0 0 N N N -23.743 -18.138 49.985 2.810  1.765  4.734   H152 PCM 59 
PCM H153 3H15 H 0 0 N N N -24.599 -19.412 50.650 4.507  1.550  5.225   H153 PCM 60 
PCM HN8  HN8  H 0 1 N N N -23.547 -18.656 56.347 1.276  -0.069 1.449   HN8  PCM 61 
PCM H19  H19  H 0 1 N N N -20.777 -18.601 56.660 -1.045 -1.834 1.039   H19  PCM 62 
PCM HN2  HN2  H 0 1 N N N -23.089 -15.532 53.728 0.187  -1.324 5.596   HN2  PCM 63 
PCM H211 1H21 H 0 0 N N N -21.872 -21.297 55.934 1.293  -0.921 -0.574  H211 PCM 64 
PCM H212 2H21 H 0 0 N N N -20.323 -20.745 55.807 0.362  -2.441 -0.688  H212 PCM 65 
PCM H24  H24  H 0 1 N N N -12.665 -27.075 60.661 2.434  -0.563 -13.061 H24  PCM 66 
PCM H25  H25  H 0 1 N N N -12.167 -24.720 59.986 -0.004 -0.479 -12.730 H25  PCM 67 
PCM H26  H26  H 0 1 N N N -13.816 -23.442 58.617 -0.931 0.385  -10.619 H26  PCM 68 
PCM H28  H28  H 0 1 N N N -16.441 -26.845 58.596 3.018  1.088  -9.173  H28  PCM 69 
PCM H29  H29  H 0 1 N N N -14.792 -28.132 59.969 3.945  0.218  -11.282 H29  PCM 70 
PCM H301 1H30 H 0 0 N N N -16.906 -23.776 58.341 -0.552 1.772  -8.663  H301 PCM 71 
PCM H302 2H30 H 0 0 N N N -15.646 -23.464 57.188 1.096  2.063  -8.058  H302 PCM 72 
PCM H34  H34  H 0 1 N N N -20.791 -23.322 56.251 -1.049 0.769  -3.942  H34  PCM 73 
PCM H351 1H35 H 0 0 N N N -20.468 -25.362 58.442 -2.284 -2.004 -4.252  H351 PCM 74 
PCM H352 2H35 H 0 0 N N N -21.926 -24.435 58.494 -2.794 -0.778 -3.067  H352 PCM 75 
PCM H36  H36  H 0 1 N N N -21.183 -25.841 55.869 -2.771 -0.347 -6.087  H36  PCM 76 
PCM H371 1H37 H 0 0 N N N -23.629 -25.955 55.692 -5.236 -0.553 -5.917  H371 PCM 77 
PCM H372 2H37 H 0 0 N N N -23.798 -25.055 57.299 -4.433 -2.063 -5.421  H372 PCM 78 
PCM H373 3H37 H 0 0 N N N -23.117 -24.206 56.010 -5.084 -0.955 -4.190  H373 PCM 79 
PCM H381 1H38 H 0 0 N N N -22.388 -27.787 56.752 -3.894 1.248  -3.742  H381 PCM 80 
PCM H382 2H38 H 0 0 N N N -20.937 -27.450 57.861 -2.543 1.722  -4.798  H382 PCM 81 
PCM H383 3H38 H 0 0 N N N -22.452 -27.023 58.444 -4.194 1.623  -5.456  H383 PCM 82 
PCM H421 1H42 H 0 0 N N N -20.054 -19.623 59.025 -1.807 0.803  -1.766  H421 PCM 83 
PCM H422 2H42 H 0 0 N N N -21.152 -20.553 59.843 -2.526 -0.779 -1.357  H422 PCM 84 
PCM HN4  HN4  H 0 1 N N N -18.256 -23.205 57.651 -0.077 -1.444 -5.662  HN4  PCM 85 
# 
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 
PCM C1  C2   DOUB Y N 1  
PCM C1  C6   SING Y N 2  
PCM C1  H1   SING N N 3  
PCM C2  C3   SING Y N 4  
PCM C2  H2   SING N N 5  
PCM C3  C4   DOUB Y N 6  
PCM C3  H3   SING N N 7  
PCM C4  C5   SING Y N 8  
PCM C4  C7   SING N N 9  
PCM C5  C6   DOUB Y N 10 
PCM C5  H5   SING N N 11 
PCM C6  H6   SING N N 12 
PCM C7  O8   SING N N 13 
PCM C7  H71  SING N N 14 
PCM C7  H72  SING N N 15 
PCM O8  C9   SING N N 16 
PCM C9  O10  DOUB N N 17 
PCM C9  N20  SING N N 18 
PCM C11 C12  SING N N 19 
PCM C11 C16  SING N N 20 
PCM C11 N20  SING N N 21 
PCM C11 H11  SING N N 22 
PCM C12 C13  SING N N 23 
PCM C12 H121 SING N N 24 
PCM C12 H122 SING N N 25 
PCM C13 C14  SING N N 26 
PCM C13 C15  SING N N 27 
PCM C13 H13  SING N N 28 
PCM C14 H141 SING N N 29 
PCM C14 H142 SING N N 30 
PCM C14 H143 SING N N 31 
PCM C15 H151 SING N N 32 
PCM C15 H152 SING N N 33 
PCM C15 H153 SING N N 34 
PCM C16 O17  DOUB N N 35 
PCM C16 N18  SING N N 36 
PCM N18 C19  SING N N 37 
PCM N18 HN8  SING N N 38 
PCM C19 C21  SING N N 39 
PCM C19 C22  SING N N 40 
PCM C19 H19  SING N N 41 
PCM N20 HN2  SING N N 42 
PCM C21 N41  SING N N 43 
PCM C21 H211 SING N N 44 
PCM C21 H212 SING N N 45 
PCM C22 O23  DOUB N N 46 
PCM C22 C42  SING N N 47 
PCM C24 C25  DOUB Y N 48 
PCM C24 C29  SING Y N 49 
PCM C24 H24  SING N N 50 
PCM C25 C26  SING Y N 51 
PCM C25 H25  SING N N 52 
PCM C26 C27  DOUB Y N 53 
PCM C26 H26  SING N N 54 
PCM C27 C28  SING Y N 55 
PCM C27 C30  SING N N 56 
PCM C28 C29  DOUB Y N 57 
PCM C28 H28  SING N N 58 
PCM C29 H29  SING N N 59 
PCM C30 O31  SING N N 60 
PCM C30 H301 SING N N 61 
PCM C30 H302 SING N N 62 
PCM O31 C32  SING N N 63 
PCM C32 O33  DOUB N N 64 
PCM C32 N43  SING N N 65 
PCM C34 C35  SING N N 66 
PCM C34 C39  SING N N 67 
PCM C34 N43  SING N N 68 
PCM C34 H34  SING N N 69 
PCM C35 C36  SING N N 70 
PCM C35 H351 SING N N 71 
PCM C35 H352 SING N N 72 
PCM C36 C37  SING N N 73 
PCM C36 C38  SING N N 74 
PCM C36 H36  SING N N 75 
PCM C37 H371 SING N N 76 
PCM C37 H372 SING N N 77 
PCM C37 H373 SING N N 78 
PCM C38 H381 SING N N 79 
PCM C38 H382 SING N N 80 
PCM C38 H383 SING N N 81 
PCM C39 O40  DOUB N N 82 
PCM C39 N41  SING N N 83 
PCM N41 C42  SING N N 84 
PCM C42 H421 SING N N 85 
PCM C42 H422 SING N N 86 
PCM N43 HN4  SING N N 87 
# 
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 
PCM SMILES           ACDLabs              10.04 O=C(N2CC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2)C(NC(=O)OCc3ccccc3)CC(C)C 
PCM InChI            InChI                1.02b 
InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1/f/h33-35H 
PCM InChIKey         InChI                1.02b GXENQLUSOCKXDN-TZGOINBZDR 
PCM SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 
PCM SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CN(CC2=O)C(=O)[CH](CC(C)C)NC(=O)OCc3ccccc3 
PCM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3 
PCM SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3 
# 
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 
PCM "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxopyrrolidin-3-yl]-L-leucinamide                                                
PCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-4-methyl-1-[[(3R)-1-[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]-4-oxo-pyrrolidin-3-yl]amino]-1-oxo-pentan-2-yl]carbamate" 
# 
