data_PRDCC_000911
# 
_chem_comp.id                                    PRD_000911 
_chem_comp.name                                  "C4Z inhibitor" 
_chem_comp.formula                               "C27 H42 N6 O6" 
_chem_comp.formula_weight                        546.659 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000911 C1  C1  C 0 1 N N N -2.055 -20.883 36.345 6.045  -0.260 0.936  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000911 O1  O1  O 0 1 N N N -2.375 -22.059 36.319 6.024  -0.795 2.027  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000911 O2  O2  O 0 1 N N N -0.688 -20.493 36.052 7.218  -0.063 0.305  PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000911 C2  C2  C 0 1 N N N 0.277  -21.511 35.702 8.417  -0.514 0.987  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000911 C3  C3  C 0 1 Y N N 1.431  -20.927 35.000 9.623  -0.211 0.136  PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000911 C4  C4  C 0 1 Y N N 2.488  -21.719 34.573 10.280 0.998  0.272  PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000911 C5  C5  C 0 1 Y N N 3.550  -21.114 33.912 11.386 1.275  -0.509 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000911 C6  C6  C 0 1 Y N N 3.556  -19.740 33.682 11.836 0.344  -1.426 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000911 C7  C7  C 0 1 Y N N 2.498  -18.946 34.114 11.180 -0.865 -1.561 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000911 C8  C8  C 0 1 Y N N 1.431  -19.548 34.774 10.076 -1.145 -0.777 PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000911 N1  N1  N 0 1 N N N -2.908 -19.895 36.634 4.893  0.131  0.356  ALA 2 N    polymer 1 1 11 ? ? ? 
PRD_000911 C9  C9  C 0 1 N N S -2.431 -18.501 36.640 3.616  -0.090 1.039  ALA 2 CA   polymer 1 1 12 ? ? ? 
PRD_000911 C10 C10 C 0 1 N N N -1.460 -18.179 37.763 2.507  -0.160 0.022  ALA 2 C    polymer 1 1 13 ? ? ? 
PRD_000911 O3  O3  O 0 1 N N N -1.472 -18.791 38.823 2.758  -0.037 -1.158 ALA 2 O    polymer 1 1 14 ? ? ? 
PRD_000911 C11 C11 C 0 1 N N N -3.620 -17.534 36.695 3.350  1.066  2.006  ALA 2 CB   polymer 1 1 15 ? ? ? 
PRD_000911 N2  N2  N 0 1 N N N -0.588 -17.190 37.542 1.236  -0.358 0.424  VAL 3 N    polymer 1 1 16 ? ? ? 
PRD_000911 C12 C12 C 0 1 N N S 0.387  -16.748 38.537 0.157  -0.426 -0.566 VAL 3 CA   polymer 1 1 17 ? ? ? 
PRD_000911 C13 C13 C 0 1 N N N 0.282  -15.257 38.685 -1.146 -0.040 0.085  VAL 3 C    polymer 1 1 18 ? ? ? 
PRD_000911 O4  O4  O 0 1 N N N 0.656  -14.530 37.774 -1.260 -0.088 1.292  VAL 3 O    polymer 1 1 19 ? ? ? 
PRD_000911 C14 C14 C 0 1 N N N 1.806  -17.075 38.073 0.053  -1.852 -1.109 VAL 3 CB   polymer 1 1 20 ? ? ? 
PRD_000911 C15 C15 C 0 1 N N N 2.830  -16.154 38.726 -0.292 -2.809 0.033  VAL 3 CG1  polymer 1 1 21 ? ? ? 
PRD_000911 C16 C16 C 0 1 N N N 2.200  -18.500 38.423 -1.044 -1.913 -2.174 VAL 3 CG2  polymer 1 1 22 ? ? ? 
PRD_000911 N3  N3  N 0 1 N N N -0.241 -14.793 39.825 -2.186 0.360  -0.674 LEU 4 N    polymer 1 1 23 ? ? ? 
PRD_000911 C17 C17 C 0 1 N N S -0.373 -13.365 40.079 -3.416 0.838  -0.038 LEU 4 CA   polymer 1 1 24 ? ? ? 
PRD_000911 C18 C18 C 0 1 N N N 0.996  -12.750 40.016 -4.589 0.567  -0.945 LEU 4 C    polymer 1 1 25 ? ? ? 
PRD_000911 O5  O5  O 0 1 N N N 1.882  -13.084 40.788 -4.413 0.426  -2.136 LEU 4 O    polymer 1 1 26 ? ? ? 
PRD_000911 C19 C19 C 0 1 N N N -1.000 -13.255 41.465 -3.306 2.342  0.218  LEU 4 CB   polymer 1 1 27 ? ? ? 
PRD_000911 C20 C20 C 0 1 N N N -2.427 -13.798 41.420 -4.585 2.840  0.895  LEU 4 CG   polymer 1 1 28 ? ? ? 
PRD_000911 C21 C21 C 0 1 N N N -3.121 -13.679 42.773 -4.714 2.196  2.277  LEU 4 CD1  polymer 1 1 29 ? ? ? 
PRD_000911 C22 C22 C 0 1 N N N -3.252 -13.110 40.331 -4.524 4.361  1.045  LEU 4 CD2  polymer 1 1 30 ? ? ? 
PRD_000911 C23 C23 C 0 1 N N N 2.546  -9.736  39.167 -7.480 1.367  -1.978 0JU 5 C    polymer 1 1 31 ? ? ? 
PRD_000911 N4  N4  N 0 1 N N N 3.585  -9.233  39.670 -6.933 2.501  -1.749 0JU 5 NF   polymer 1 1 32 ? ? ? 
PRD_000911 C24 C24 C 0 1 N N S 2.509  -11.216 38.876 -6.959 0.128  -1.297 0JU 5 CA   polymer 1 1 33 ? ? ? 
PRD_000911 N5  N5  N 0 1 N N N 1.200  -11.852 39.051 -5.832 0.483  -0.432 0JU 5 N    polymer 1 1 34 ? ? ? 
PRD_000911 C25 C25 C 0 1 N N N 2.792  -11.462 37.398 -8.073 -0.498 -0.454 0JU 5 CB   polymer 1 1 35 ? ? ? 
PRD_000911 C26 C26 C 0 1 N N N 4.281  -11.502 37.113 -7.583 -1.821 0.136  0JU 5 CG   polymer 1 1 36 ? ? ? 
PRD_000911 C27 C27 C 0 1 N N N 4.480  -12.179 35.778 -8.679 -2.437 0.966  0JU 5 CD   polymer 1 1 37 ? ? ? 
PRD_000911 O6  O6  O 0 1 N N N 3.932  -11.752 34.775 -9.747 -1.873 1.075  0JU 5 OE   polymer 1 1 38 ? ? ? 
PRD_000911 N6  N6  N 0 1 N N N 5.253  -13.263 35.754 -8.473 -3.615 1.588  0JU 5 NE   polymer 1 1 39 ? ? ? 
PRD_000911 H1  H1  H 0 1 N N N 0.627  -22.005 36.620 8.508  0.003  1.943  PHQ 1 H21  polymer 1 1 40 ? ? ? 
PRD_000911 H2  H2  H 0 1 N N N -0.204 -22.253 35.047 8.355  -1.589 1.160  PHQ 1 H22  polymer 1 1 41 ? ? ? 
PRD_000911 H3  H3  H 0 1 N N N 2.485  -22.784 34.751 9.928  1.725  0.988  PHQ 1 H41  polymer 1 1 42 ? ? ? 
PRD_000911 H4  H4  H 0 1 N N N 4.380  -21.716 33.573 11.898 2.220  -0.403 PHQ 1 H51  polymer 1 1 43 ? ? ? 
PRD_000911 H5  H5  H 0 1 N N N 4.389  -19.287 33.164 12.700 0.561  -2.037 PHQ 1 H61  polymer 1 1 44 ? ? ? 
PRD_000911 H6  H6  H 0 1 N N N 2.505  -17.880 33.940 11.532 -1.593 -2.278 PHQ 1 H71  polymer 1 1 45 ? ? ? 
PRD_000911 H7  H7  H 0 1 N N N 0.600  -18.947 35.113 9.566  -2.091 -0.881 PHQ 1 H81  polymer 1 1 46 ? ? ? 
PRD_000911 H8  H8  H 0 1 N N N -3.864 -20.101 36.845 4.909  0.557  -0.515 ALA 2 H    polymer 1 1 47 ? ? ? 
PRD_000911 H9  H9  H 0 1 N N N -1.907 -18.318 35.690 3.659  -1.026 1.595  ALA 2 HA   polymer 1 1 48 ? ? ? 
PRD_000911 H10 H10 H 0 1 N N N -3.251 -16.498 36.699 2.400  0.902  2.515  ALA 2 HB1  polymer 1 1 49 ? ? ? 
PRD_000911 H11 H11 H 0 1 N N N -4.261 -17.691 35.815 4.152  1.116  2.742  ALA 2 HB2  polymer 1 1 50 ? ? ? 
PRD_000911 H12 H12 H 0 1 N N N -4.201 -17.719 37.610 3.307  2.002  1.450  ALA 2 HB3  polymer 1 1 51 ? ? ? 
PRD_000911 H13 H13 H 0 1 N N N -0.604 -16.731 36.654 1.035  -0.456 1.368  VAL 3 H    polymer 1 1 52 ? ? ? 
PRD_000911 H14 H14 H 0 1 N N N 0.196  -17.234 39.505 0.371  0.261  -1.385 VAL 3 HA   polymer 1 1 53 ? ? ? 
PRD_000911 H15 H15 H 0 1 N N N 1.860  -16.948 36.982 1.005  -2.143 -1.552 VAL 3 HB   polymer 1 1 54 ? ? ? 
PRD_000911 H16 H16 H 0 0 N N N 3.838  -16.416 38.371 -1.245 -2.519 0.476  VAL 3 HG11 polymer 1 1 55 ? ? ? 
PRD_000911 H17 H17 H 0 0 N N N 2.607  -15.110 38.459 -0.366 -3.826 -0.354 VAL 3 HG12 polymer 1 1 56 ? ? ? 
PRD_000911 H18 H18 H 0 0 N N N 2.784  -16.271 39.819 0.489  -2.766 0.792  VAL 3 HG13 polymer 1 1 57 ? ? ? 
PRD_000911 H19 H19 H 0 0 N N N 3.225  -18.694 38.073 -0.862 -1.146 -2.928 VAL 3 HG21 polymer 1 1 58 ? ? ? 
PRD_000911 H20 H20 H 0 0 N N N 2.153  -18.636 39.514 -1.038 -2.895 -2.647 VAL 3 HG22 polymer 1 1 59 ? ? ? 
PRD_000911 H21 H21 H 0 0 N N N 1.507  -19.202 37.936 -2.014 -1.740 -1.708 VAL 3 HG23 polymer 1 1 60 ? ? ? 
PRD_000911 H22 H22 H 0 1 N N N -0.549 -15.443 40.520 -2.120 0.330  -1.641 LEU 4 H    polymer 1 1 61 ? ? ? 
PRD_000911 H23 H23 H 0 1 N N N -1.033 -12.896 39.334 -3.562 0.318  0.909  LEU 4 HA   polymer 1 1 62 ? ? ? 
PRD_000911 H24 H24 H 0 1 N N N -0.407 -13.840 42.184 -2.452 2.539  0.867  LEU 4 HB2  polymer 1 1 63 ? ? ? 
PRD_000911 H25 H25 H 0 1 N N N -1.018 -12.200 41.777 -3.170 2.863  -0.729 LEU 4 HB3  polymer 1 1 64 ? ? ? 
PRD_000911 H26 H26 H 0 1 N N N -2.369 -14.867 41.168 -5.447 2.569  0.286  LEU 4 HG   polymer 1 1 65 ? ? ? 
PRD_000911 H27 H27 H 0 0 N N N -4.143 -14.080 42.698 -3.887 2.521  2.908  LEU 4 HD11 polymer 1 1 66 ? ? ? 
PRD_000911 H28 H28 H 0 0 N N N -2.558 -14.250 43.525 -5.658 2.497  2.731  LEU 4 HD12 polymer 1 1 67 ? ? ? 
PRD_000911 H29 H29 H 0 0 N N N -3.163 -12.621 43.072 -4.689 1.111  2.176  LEU 4 HD13 polymer 1 1 68 ? ? ? 
PRD_000911 H30 H30 H 0 0 N N N -4.271 -13.524 40.326 -4.432 4.820  0.060  LEU 4 HD21 polymer 1 1 69 ? ? ? 
PRD_000911 H31 H31 H 0 0 N N N -3.296 -12.029 40.532 -5.436 4.715  1.527  LEU 4 HD22 polymer 1 1 70 ? ? ? 
PRD_000911 H32 H32 H 0 0 N N N -2.782 -13.282 39.351 -3.662 4.632  1.654  LEU 4 HD23 polymer 1 1 71 ? ? ? 
PRD_000911 H33 H33 H 0 1 N Y N 1.691  -9.115  38.946 -8.316 1.299  -2.659 0JU 5 H1   polymer 1 1 72 ? ? ? 
PRD_000911 H34 H34 H 0 1 N N N 3.491  -8.248  39.817 -7.268 3.299  -2.187 0JU 5 HNF  polymer 1 1 73 ? ? ? 
PRD_000911 H35 H35 H 0 1 N N N 3.267  -11.731 39.484 -6.628 -0.588 -2.050 0JU 5 HA   polymer 1 1 74 ? ? ? 
PRD_000911 H36 H36 H 0 1 N N N 0.449  -11.609 38.438 -5.981 0.657  0.511  0JU 5 H    polymer 1 1 75 ? ? ? 
PRD_000911 H37 H37 H 0 1 N N N 2.337  -10.652 36.808 -8.342 0.183  0.353  0JU 5 H7   polymer 1 1 76 ? ? ? 
PRD_000911 H38 H38 H 0 1 N N N 2.347  -12.424 37.105 -8.945 -0.680 -1.082 0JU 5 H8   polymer 1 1 77 ? ? ? 
PRD_000911 H39 H39 H 0 1 N N N 4.797  -12.070 37.901 -7.313 -2.502 -0.672 0JU 5 H9   polymer 1 1 78 ? ? ? 
PRD_000911 H40 H40 H 0 1 N N N 4.682  -10.478 37.076 -6.711 -1.638 0.764  0JU 5 H10  polymer 1 1 79 ? ? ? 
PRD_000911 H41 H41 H 0 1 N N N 5.399  -13.754 34.895 -7.619 -4.066 1.501  0JU 5 H11  polymer 1 1 80 ? ? ? 
PRD_000911 H42 H42 H 0 1 N N N 5.687  -13.586 36.595 -9.179 -4.011 2.123  0JU 5 H12  polymer 1 1 81 ? ? ? 
# 
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 
PRD_000911 C1  O1  DOUB N N 1  
PRD_000911 C1  O2  SING N N 2  
PRD_000911 O2  C2  SING N N 3  
PRD_000911 C2  C3  SING N N 4  
PRD_000911 C2  H1  SING N N 5  
PRD_000911 C2  H2  SING N N 6  
PRD_000911 C3  C4  DOUB Y N 7  
PRD_000911 C3  C8  SING Y N 8  
PRD_000911 C4  C5  SING Y N 9  
PRD_000911 C4  H3  SING N N 10 
PRD_000911 C5  C6  DOUB Y N 11 
PRD_000911 C5  H4  SING N N 12 
PRD_000911 C6  C7  SING Y N 13 
PRD_000911 C6  H5  SING N N 14 
PRD_000911 C7  C8  DOUB Y N 15 
PRD_000911 C7  H6  SING N N 16 
PRD_000911 C8  H7  SING N N 17 
PRD_000911 N1  C9  SING N N 18 
PRD_000911 N1  H8  SING N N 19 
PRD_000911 C9  C10 SING N N 20 
PRD_000911 C9  C11 SING N N 21 
PRD_000911 C9  H9  SING N N 22 
PRD_000911 C10 O3  DOUB N N 23 
PRD_000911 C11 H10 SING N N 24 
PRD_000911 C11 H11 SING N N 25 
PRD_000911 C11 H12 SING N N 26 
PRD_000911 N2  C12 SING N N 27 
PRD_000911 N2  H13 SING N N 28 
PRD_000911 C12 C13 SING N N 29 
PRD_000911 C12 C14 SING N N 30 
PRD_000911 C12 H14 SING N N 31 
PRD_000911 C13 O4  DOUB N N 32 
PRD_000911 C14 C15 SING N N 33 
PRD_000911 C14 C16 SING N N 34 
PRD_000911 C14 H15 SING N N 35 
PRD_000911 C15 H16 SING N N 36 
PRD_000911 C15 H17 SING N N 37 
PRD_000911 C15 H18 SING N N 38 
PRD_000911 C16 H19 SING N N 39 
PRD_000911 C16 H20 SING N N 40 
PRD_000911 C16 H21 SING N N 41 
PRD_000911 N3  C17 SING N N 42 
PRD_000911 N3  H22 SING N N 43 
PRD_000911 C17 C18 SING N N 44 
PRD_000911 C17 C19 SING N N 45 
PRD_000911 C17 H23 SING N N 46 
PRD_000911 C18 O5  DOUB N N 47 
PRD_000911 C19 C20 SING N N 48 
PRD_000911 C19 H24 SING N N 49 
PRD_000911 C19 H25 SING N N 50 
PRD_000911 C20 C21 SING N N 51 
PRD_000911 C20 C22 SING N N 52 
PRD_000911 C20 H26 SING N N 53 
PRD_000911 C21 H27 SING N N 54 
PRD_000911 C21 H28 SING N N 55 
PRD_000911 C21 H29 SING N N 56 
PRD_000911 C22 H30 SING N N 57 
PRD_000911 C22 H31 SING N N 58 
PRD_000911 C22 H32 SING N N 59 
PRD_000911 O6  C27 DOUB N N 60 
PRD_000911 N6  C27 SING N N 61 
PRD_000911 C27 C26 SING N N 62 
PRD_000911 C26 C25 SING N N 63 
PRD_000911 C25 C24 SING N N 64 
PRD_000911 C24 N5  SING N N 65 
PRD_000911 C24 C23 SING N N 66 
PRD_000911 C23 N4  DOUB N N 67 
PRD_000911 C23 H33 SING N N 68 
PRD_000911 N4  H34 SING N N 69 
PRD_000911 C24 H35 SING N N 70 
PRD_000911 N5  H36 SING N N 71 
PRD_000911 C25 H37 SING N N 72 
PRD_000911 C25 H38 SING N N 73 
PRD_000911 C26 H39 SING N N 74 
PRD_000911 C26 H40 SING N N 75 
PRD_000911 N6  H41 SING N N 76 
PRD_000911 N6  H42 SING N N 77 
PRD_000911 C1  N1  SING N N 78 
PRD_000911 C10 N2  SING N N 79 
PRD_000911 C13 N3  SING N N 80 
PRD_000911 C18 N5  SING N N 81 
# 
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 
PRD_000911 SMILES           ACDLabs              12.01 "O=C(N)CCC(C=[N@H])NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C(C)C)CC(C)C"                                                                                                                                                                                      
PRD_000911 InChI            InChI                1.03  "InChI=1S/C27H42N6O6/c1-16(2)13-21(25(36)31-20(14-28)11-12-22(29)34)32-26(37)23(17(3)4)33-24(35)18(5)30-27(38)39-15-19-9-7-6-8-10-19/h6-10,14,16-18,20-21,23,28H,11-13,15H2,1-5H3,(H2,29,34)(H,30,38)(H,31,36)(H,32,37)(H,33,35)/b28-14+/t18-,20+,21-,23+/m0/s1" 
PRD_000911 InChIKey         InChI                1.03  KWWXATSZVNLQDH-MYNUAGLYSA-N                                                                                                                                                                                                                                      
PRD_000911 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C=N"                                                                                                                                                                        
PRD_000911 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](CCC(N)=O)C=N"                                                                                                                                                                              
PRD_000911 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C=N)NC(=O)OCc1ccccc1"                                                                                                                                                                      
PRD_000911 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CCC(=O)N)C=N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc1ccccc1"                                                                                                                                                                                          
# 
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 
PRD_000911 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-alanyl-L-valyl-N-[(2R)-5-amino-1-imino-5-oxopentan-2-yl]-L-leucinamide"                                                                                                                                         
PRD_000911 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-azanylidene-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate" 
# 
