data_PRDCC_000924
# 
_chem_comp.id                                    PRD_000924 
_chem_comp.name                                  Ac-DEVD-CMK 
_chem_comp.formula                               "C21 H33 Cl N4 O11" 
_chem_comp.formula_weight                        552.960 
_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_000924 C1  C1  C  0 1 N N N -9.089  6.268  36.969 7.026  -0.691 -0.673 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000924 O1  O1  O  0 1 N N N -7.869  6.230  36.889 6.706  -1.587 0.079  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000924 C2  C2  C  0 1 N N N -9.725  6.181  38.344 8.126  -0.908 -1.679 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000924 N1  N1  N  0 1 N N N -9.891  6.575  35.941 6.394  0.498  -0.611 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_000924 C3  C3  C  0 1 N N S -9.397  6.749  34.574 5.247  0.673  0.284  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_000924 C4  C4  C  0 1 N N N -8.908  8.164  34.311 3.988  0.240  -0.422 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_000924 O2  O2  O  0 1 N N N -9.542  9.141  34.711 4.043  -0.174 -1.561 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_000924 C5  C5  C  0 1 N N N -10.473 6.407  33.552 5.130  2.146  0.680  ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_000924 C6  C6  C  0 1 N N N -10.875 4.956  33.602 6.325  2.540  1.509  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_000924 O3  O3  O  0 1 N N N -10.034 4.107  33.983 7.128  1.704  1.848  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_000924 O4  O4  O  0 1 N N N -12.031 4.672  33.246 6.497  3.822  1.871  ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_000924 N2  N2  N  0 1 N N N -7.770  8.257  33.647 2.801  0.312  0.212  GLU 3 N    polymer 1 1 12 ? ? ? 
PRD_000924 C7  C7  C  0 1 N N S -7.163  9.536  33.304 1.577  -0.108 -0.474 GLU 3 CA   polymer 1 1 13 ? ? ? 
PRD_000924 C8  C8  C  0 1 N N N -6.627  9.426  31.883 0.393  0.600  0.132  GLU 3 C    polymer 1 1 14 ? ? ? 
PRD_000924 O5  O5  O  0 1 N N N -6.387  8.320  31.392 0.555  1.379  1.047  GLU 3 O    polymer 1 1 15 ? ? ? 
PRD_000924 C9  C9  C  0 1 N N N -6.030  9.866  34.287 1.401  -1.620 -0.321 GLU 3 CB   polymer 1 1 16 ? ? ? 
PRD_000924 C10 C10 C  0 1 N N N -6.532  9.981  35.745 2.539  -2.343 -1.044 GLU 3 CG   polymer 1 1 17 ? ? ? 
PRD_000924 C11 C11 C  0 1 N N N -5.419  10.163 36.780 2.365  -3.832 -0.893 GLU 3 CD   polymer 1 1 18 ? ? ? 
PRD_000924 O6  O6  O  0 1 N N N -4.236  10.278 36.390 1.427  -4.271 -0.271 GLU 3 OE1  polymer 1 1 19 ? ? ? 
PRD_000924 O7  O7  O  0 1 N N N -5.740  10.187 37.995 3.253  -4.671 -1.450 GLU 3 OE2  polymer 1 1 20 ? ? ? 
PRD_000924 N3  N3  N  0 1 N N N -6.467  10.562 31.219 -0.847 0.367  -0.343 VAL 4 N    polymer 1 1 21 ? ? ? 
PRD_000924 C12 C12 C  0 1 N N S -5.889  10.544 29.882 -1.998 1.055  0.246  VAL 4 CA   polymer 1 1 22 ? ? ? 
PRD_000924 C13 C13 C  0 1 N N N -4.430  10.918 29.902 -3.243 0.237  0.019  VAL 4 C    polymer 1 1 23 ? ? ? 
PRD_000924 O8  O8  O  0 1 N N N -3.946  11.605 30.814 -3.264 -0.606 -0.853 VAL 4 O    polymer 1 1 24 ? ? ? 
PRD_000924 C14 C14 C  0 1 N N N -6.606  11.480 28.875 -2.163 2.427  -0.411 VAL 4 CB   polymer 1 1 25 ? ? ? 
PRD_000924 C15 C15 C  0 1 N N N -7.977  10.951 28.536 -0.951 3.300  -0.079 VAL 4 CG1  polymer 1 1 26 ? ? ? 
PRD_000924 C16 C16 C  0 1 N N N -6.658  12.934 29.379 -2.269 2.257  -1.928 VAL 4 CG2  polymer 1 1 27 ? ? ? 
PRD_000924 C17 C17 C  0 1 N N N -2.266  11.854 27.498 -6.600 0.320  -0.125 AKZ 5 C    polymer 1 1 28 ? ? ? 
PRD_000924 N4  N4  N  0 1 N N N -3.744  10.455 28.876 -4.333 0.441  0.785  AKZ 5 N    polymer 1 1 29 ? ? ? 
PRD_000924 O9  O9  O  0 1 N N N -1.173  11.904 26.850 -7.769 -0.498 -0.201 AKZ 5 O    polymer 1 1 30 ? ? ? 
PRD_000924 C18 C18 C  0 1 N N S -2.362  10.823 28.625 -5.504 -0.427 0.639  AKZ 5 CA   polymer 1 1 31 ? ? ? 
PRD_000924 C19 C19 C  0 1 N N N -1.503  9.563  28.351 -6.024 -0.819 2.023  AKZ 5 CB   polymer 1 1 32 ? ? ? 
PRD_000924 C20 C20 C  0 1 N N N -1.156  8.731  29.578 -4.991 -1.659 2.728  AKZ 5 CG   polymer 1 1 33 ? ? ? 
PRD_000924 O10 O10 O  0 1 N N N -0.978  7.514  29.504 -3.945 -1.918 2.180  AKZ 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000924 O11 O11 O  0 1 N N N -1.080  9.340  30.660 -5.231 -2.121 3.966  AKZ 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000924 C21 C21 C  0 1 N N N -2.840  13.234 28.041 -6.109 0.640  -1.538 0QE 6 C1   polymer 1 1 36 ? ? ? 
PRD_000924 CL1 CL1 CL 0 0 N Y N ?       ?      ?      -7.321 1.679  -2.375 0QE 6 CL1  polymer 1 1 37 ? ? ? 
PRD_000924 H1  H1  H  0 1 N N N -8.938  6.091  39.107 7.700  -1.288 -2.607 ACE 1 H1   polymer 1 1 38 ? ? ? 
PRD_000924 H2  H2  H  0 1 N N N -10.317 7.089  38.532 8.634  0.037  -1.873 ACE 1 H2   polymer 1 1 39 ? ? ? 
PRD_000924 H3  H3  H  0 1 N N N -10.382 5.300  38.389 8.842  -1.631 -1.285 ACE 1 H3   polymer 1 1 40 ? ? ? 
PRD_000924 H4  H4  H  0 1 N N N -10.869 6.690  36.115 6.698  1.238  -1.160 ASP 2 H    polymer 1 1 41 ? ? ? 
PRD_000924 H5  H5  H  0 1 N N N -8.551  6.064  34.416 5.389  0.066  1.179  ASP 2 HA   polymer 1 1 42 ? ? ? 
PRD_000924 H6  H6  H  0 1 N N N -11.360 7.026  33.753 5.091  2.762  -0.219 ASP 2 HB2  polymer 1 1 43 ? ? ? 
PRD_000924 H7  H7  H  0 1 N N N -10.089 6.632  32.546 4.219  2.294  1.261  ASP 2 HB3  polymer 1 1 44 ? ? ? 
PRD_000924 H8  H8  H  0 1 N N N -12.161 3.733  33.311 7.278  4.026  2.402  ASP 2 HD2  polymer 1 1 45 ? ? ? 
PRD_000924 H9  H9  H  0 1 N N N -7.307  7.416  33.369 2.757  0.643  1.123  GLU 3 H    polymer 1 1 46 ? ? ? 
PRD_000924 H10 H10 H  0 1 N N N -7.917  10.336 33.345 1.649  0.144  -1.532 GLU 3 HA   polymer 1 1 47 ? ? ? 
PRD_000924 H11 H11 H  0 1 N N N -5.274  9.069  34.235 1.418  -1.883 0.737  GLU 3 HB2  polymer 1 1 48 ? ? ? 
PRD_000924 H12 H12 H  0 1 N N N -5.575  10.823 33.993 0.447  -1.920 -0.754 GLU 3 HB3  polymer 1 1 49 ? ? ? 
PRD_000924 H13 H13 H  0 1 N N N -7.208  10.846 35.810 2.522  -2.080 -2.102 GLU 3 HG2  polymer 1 1 50 ? ? ? 
PRD_000924 H14 H14 H  0 1 N N N -7.086  9.064  35.992 3.493  -2.043 -0.611 GLU 3 HG3  polymer 1 1 51 ? ? ? 
PRD_000924 H15 H15 H  0 1 N N N -4.961  10.302 38.527 3.099  -5.618 -1.326 GLU 3 HE2  polymer 1 1 52 ? ? ? 
PRD_000924 H16 H16 H  0 1 N N N -6.742  11.429 31.635 -0.976 -0.256 -1.075 VAL 4 H    polymer 1 1 53 ? ? ? 
PRD_000924 H17 H17 H  0 1 N N N -5.966  9.521  29.486 -1.837 1.182  1.316  VAL 4 HA   polymer 1 1 54 ? ? ? 
PRD_000924 H18 H18 H  0 1 N N N -6.010  11.477 27.950 -3.068 2.904  -0.035 VAL 4 HB   polymer 1 1 55 ? ? ? 
PRD_000924 H19 H19 H  0 0 N N N -8.466  11.630 27.822 -0.067 2.897  -0.572 VAL 4 HG11 polymer 1 1 56 ? ? ? 
PRD_000924 H20 H20 H  0 0 N N N -7.883  9.951  28.087 -1.130 4.318  -0.428 VAL 4 HG12 polymer 1 1 57 ? ? ? 
PRD_000924 H21 H21 H  0 0 N N N -8.582  10.886 29.453 -0.794 3.309  0.999  VAL 4 HG13 polymer 1 1 58 ? ? ? 
PRD_000924 H22 H22 H  0 0 N N N -7.173  13.562 28.637 -3.189 1.726  -2.171 VAL 4 HG21 polymer 1 1 59 ? ? ? 
PRD_000924 H23 H23 H  0 0 N N N -7.204  12.972 30.333 -2.278 3.237  -2.404 VAL 4 HG22 polymer 1 1 60 ? ? ? 
PRD_000924 H24 H24 H  0 0 N N N -5.634  13.307 29.527 -1.414 1.686  -2.290 VAL 4 HG23 polymer 1 1 61 ? ? ? 
PRD_000924 H25 H25 H  0 1 N N N -4.194  9.824  28.244 -4.342 1.163  1.433  AKZ 5 H    polymer 1 1 62 ? ? ? 
PRD_000924 H26 H26 H  0 1 N N N -1.961  11.295 29.534 -5.224 -1.325 0.088  AKZ 5 HA   polymer 1 1 63 ? ? ? 
PRD_000924 H27 H27 H  0 1 N N N -2.057  8.920  27.650 -6.220 0.081  2.606  AKZ 5 HB2  polymer 1 1 64 ? ? ? 
PRD_000924 H28 H28 H  0 1 N N N -0.562  9.889  27.884 -6.946 -1.391 1.916  AKZ 5 HB3  polymer 1 1 65 ? ? ? 
PRD_000924 H29 H29 H  0 1 N N N -0.874  8.726  31.356 -4.539 -2.655 4.377  AKZ 5 HD2  polymer 1 1 66 ? ? ? 
PRD_000924 H30 H30 H  0 1 N N N -1.231  12.576 26.181 -7.630 -1.342 -0.653 AKZ 5 HO   polymer 1 1 67 ? ? ? 
PRD_000924 H31 H31 H  0 1 N N N -3.036  11.528 26.784 -6.838 1.247  0.396  AKZ 5 H1   polymer 1 1 68 ? ? ? 
PRD_000924 H32 H32 H  0 1 N N N -2.184  14.053 28.373 -5.156 1.167  -1.481 0QE 6 HA   polymer 1 1 69 ? ? ? 
PRD_000924 H33 H33 H  0 1 N N N -3.806  13.304 28.562 -5.978 -0.287 -2.096 0QE 6 HB   polymer 1 1 70 ? ? ? 
# 
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_000924 C1  O1  DOUB N N 1  
PRD_000924 C1  C2  SING N N 2  
PRD_000924 C2  H1  SING N N 3  
PRD_000924 C2  H2  SING N N 4  
PRD_000924 C2  H3  SING N N 5  
PRD_000924 N1  C3  SING N N 6  
PRD_000924 N1  H4  SING N N 7  
PRD_000924 C3  C4  SING N N 8  
PRD_000924 C3  C5  SING N N 9  
PRD_000924 C3  H5  SING N N 10 
PRD_000924 C4  O2  DOUB N N 11 
PRD_000924 C5  C6  SING N N 12 
PRD_000924 C5  H6  SING N N 13 
PRD_000924 C5  H7  SING N N 14 
PRD_000924 C6  O3  DOUB N N 15 
PRD_000924 C6  O4  SING N N 16 
PRD_000924 O4  H8  SING N N 17 
PRD_000924 N2  C7  SING N N 18 
PRD_000924 N2  H9  SING N N 19 
PRD_000924 C7  C8  SING N N 20 
PRD_000924 C7  C9  SING N N 21 
PRD_000924 C7  H10 SING N N 22 
PRD_000924 C8  O5  DOUB N N 23 
PRD_000924 C9  C10 SING N N 24 
PRD_000924 C9  H11 SING N N 25 
PRD_000924 C9  H12 SING N N 26 
PRD_000924 C10 C11 SING N N 27 
PRD_000924 C10 H13 SING N N 28 
PRD_000924 C10 H14 SING N N 29 
PRD_000924 C11 O6  DOUB N N 30 
PRD_000924 C11 O7  SING N N 31 
PRD_000924 O7  H15 SING N N 32 
PRD_000924 N3  C12 SING N N 33 
PRD_000924 N3  H16 SING N N 34 
PRD_000924 C12 C13 SING N N 35 
PRD_000924 C12 C14 SING N N 36 
PRD_000924 C12 H17 SING N N 37 
PRD_000924 C13 O8  DOUB N N 38 
PRD_000924 C14 C15 SING N N 39 
PRD_000924 C14 C16 SING N N 40 
PRD_000924 C14 H18 SING N N 41 
PRD_000924 C15 H19 SING N N 42 
PRD_000924 C15 H20 SING N N 43 
PRD_000924 C15 H21 SING N N 44 
PRD_000924 C16 H22 SING N N 45 
PRD_000924 C16 H23 SING N N 46 
PRD_000924 C16 H24 SING N N 47 
PRD_000924 C17 O9  SING N N 48 
PRD_000924 N4  C18 SING N N 49 
PRD_000924 N4  H25 SING N N 50 
PRD_000924 C18 C17 SING N N 51 
PRD_000924 C18 C19 SING N N 52 
PRD_000924 C18 H26 SING N N 53 
PRD_000924 C19 H27 SING N N 54 
PRD_000924 C19 H28 SING N N 55 
PRD_000924 C20 C19 SING N N 56 
PRD_000924 C20 O11 SING N N 57 
PRD_000924 O10 C20 DOUB N N 58 
PRD_000924 O11 H29 SING N N 59 
PRD_000924 O9  H30 SING N N 60 
PRD_000924 C17 H31 SING N N 61 
PRD_000924 C21 CL1 SING N N 62 
PRD_000924 C21 H32 SING N N 63 
PRD_000924 C21 H33 SING N N 64 
PRD_000924 C1  N1  SING N N 65 
PRD_000924 C4  N2  SING N N 66 
PRD_000924 C8  N3  SING N N 67 
PRD_000924 C13 N4  SING N N 68 
PRD_000924 C17 C21 SING N N 69 
# 
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_000924 SMILES           ACDLabs              12.01 "O=C(NC(CC(=O)O)C(O)CCl)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)C(C)C"                                                                                                                                                                              
PRD_000924 InChI            InChI                1.03  "InChI=1S/C21H33ClN4O11/c1-9(2)18(21(37)25-12(6-16(31)32)14(28)8-22)26-19(35)11(4-5-15(29)30)24-20(36)13(7-17(33)34)23-10(3)27/h9,11-14,18,28H,4-8H2,1-3H3,(H,23,27)(H,24,36)(H,25,37)(H,26,35)(H,29,30)(H,31,32)(H,33,34)/t11?,12-,13+,14-,18+/m1/s1" 
PRD_000924 InChIKey         InChI                1.03  SHEGYZHNMSOJBK-DJQDYWCJSA-N                                                                                                                                                                                                                            
PRD_000924 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)[C@H](O)CCl"                                                                                                                                                         
PRD_000924 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(O)=O)[CH](O)CCl"                                                                                                                                                               
PRD_000924 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(CCl)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C"                                                                                                                                                            
PRD_000924 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC(=O)O)C(CCl)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C"                                                                                                                                                                              
# 
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_000924 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl)amino]-5-chloro-2,3,5-trideoxy-D-threo-pentonic acid"                                                                                                                       
PRD_000924 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(3S)-5-chloranyl-1,4-bis(oxidanyl)-1-oxidanylidene-pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
