data_PRDCC_000431
# 
_chem_comp.id                                    PRD_000431 
_chem_comp.name                                  "CASPASE-7 INHIBITOR AC-DMQD-CHO" 
_chem_comp.formula                               "C20 H33 N5 O10 S" 
_chem_comp.formula_weight                        535.569 
_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_000431 C1  C1  C 0 1 N N N 22.402 14.203 45.860 6.523  -0.711 -0.228 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000431 O1  O1  O 0 1 N N N 22.393 13.001 45.576 6.162  -1.579 0.538  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000431 C2  C2  C 0 1 N N N 22.615 14.646 47.293 7.712  -0.942 -1.125 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000431 N1  N1  N 0 1 N N N 22.236 15.171 44.972 5.856  0.460  -0.282 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_000431 C3  C3  C 0 1 N N S 21.931 14.955 43.561 4.634  0.644  0.505  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_000431 C4  C4  C 0 1 N N N 23.189 14.577 42.797 3.468  0.030  -0.226 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_000431 O2  O2  O 0 1 N N N 24.186 15.303 42.784 3.641  -0.508 -1.299 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_000431 C5  C5  C 0 1 N N N 21.291 16.197 42.943 4.379  2.139  0.708  ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_000431 C6  C6  C 0 1 N N N 19.882 16.522 43.383 5.477  2.725  1.558  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_000431 O3  O3  O 0 1 N N N 19.093 15.626 43.770 6.317  2.003  2.043  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_000431 O4  O4  O 0 1 N N N 19.512 17.722 43.341 5.523  4.048  1.776  ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_000431 N2  N2  N 0 1 N N N 23.207 13.422 42.135 2.234  0.079  0.312  MET 3 N    polymer 1 1 12 ? ? ? 
PRD_000431 C7  C7  C 0 1 N N S 24.402 13.024 41.392 1.100  -0.517 -0.398 MET 3 CA   polymer 1 1 13 ? ? ? 
PRD_000431 C8  C8  C 0 1 N N N 23.992 12.633 39.974 -0.176 0.158  0.035  MET 3 C    polymer 1 1 14 ? ? ? 
PRD_000431 O5  O5  O 0 1 N N N 22.783 12.618 39.735 -0.141 1.049  0.856  MET 3 O    polymer 1 1 15 ? ? ? 
PRD_000431 C9  C9  C 0 1 N N N 25.094 11.851 42.079 1.023  -2.010 -0.073 MET 3 CB   polymer 1 1 16 ? ? ? 
PRD_000431 C10 C10 C 0 1 N N N 25.331 12.098 43.567 2.263  -2.717 -0.623 MET 3 CG   polymer 1 1 17 ? ? ? 
PRD_000431 S1  S1  S 0 1 N N N 25.994 10.660 44.426 2.172  -4.487 -0.238 MET 3 SD   polymer 1 1 18 ? ? ? 
PRD_000431 C11 C11 C 0 1 N N N 27.755 10.932 44.201 3.702  -5.142 -0.959 MET 3 CE   polymer 1 1 19 ? ? ? 
PRD_000431 N3  N3  N 0 1 N N N 24.934 12.307 39.118 -1.355 -0.229 -0.491 GLN 4 N    polymer 1 1 20 ? ? ? 
PRD_000431 C12 C12 C 0 1 N N S 24.648 11.979 37.729 -2.595 0.427  -0.070 GLN 4 CA   polymer 1 1 21 ? ? ? 
PRD_000431 C13 C13 C 0 1 N N N 24.935 10.509 37.433 -3.756 -0.512 -0.278 GLN 4 C    polymer 1 1 22 ? ? ? 
PRD_000431 O6  O6  O 0 1 N N N 25.929 9.963  37.922 -3.566 -1.619 -0.734 GLN 4 O    polymer 1 1 23 ? ? ? 
PRD_000431 C14 C14 C 0 1 N N N 25.485 12.832 36.769 -2.809 1.694  -0.900 GLN 4 CB   polymer 1 1 24 ? ? ? 
PRD_000431 C15 C15 C 0 1 N N N 25.292 14.328 36.908 -1.695 2.698  -0.593 GLN 4 CG   polymer 1 1 25 ? ? ? 
PRD_000431 C16 C16 C 0 1 N N N 26.231 14.967 37.917 -1.906 3.947  -1.411 GLN 4 CD   polymer 1 1 26 ? ? ? 
PRD_000431 O7  O7  O 0 1 N N N 27.424 14.683 37.970 -2.852 4.026  -2.164 GLN 4 OE1  polymer 1 1 27 ? ? ? 
PRD_000431 N4  N4  N 0 1 N N N 25.689 15.856 38.739 -1.041 4.975  -1.304 GLN 4 NE2  polymer 1 1 28 ? ? ? 
PRD_000431 C17 C17 C 0 1 N N N 24.595 8.514  34.673 -6.626 -0.921 -1.606 ASJ 5 C    polymer 1 1 29 ? ? ? 
PRD_000431 N5  N5  N 0 1 N N N 24.072 9.911  36.626 -5.005 -0.120 0.041  ASJ 5 N    polymer 1 1 30 ? ? ? 
PRD_000431 O8  O8  O 0 1 N N N 25.281 7.456  34.089 -7.153 0.388  -1.831 ASJ 5 O    polymer 1 1 31 ? ? ? 
PRD_000431 C18 C18 C 0 1 N N S 24.215 8.553  36.121 -6.133 -1.032 -0.162 ASJ 5 CA   polymer 1 1 32 ? ? ? 
PRD_000431 C19 C19 C 0 1 N N N 22.882 7.803  36.259 -7.269 -0.659 0.794  ASJ 5 CB   polymer 1 1 33 ? ? ? 
PRD_000431 C20 C20 C 0 1 N N N 22.716 7.077  37.568 -6.823 -0.886 2.216  ASJ 5 CG   polymer 1 1 34 ? ? ? 
PRD_000431 O9  O9  O 0 1 N N N 23.743 6.827  38.235 -7.661 -0.625 3.231  ASJ 5 OD1  polymer 1 1 35 ? ? ? 
PRD_000431 O10 O10 O 0 1 N N N 21.559 6.769  37.915 -5.712 -1.303 2.441  ASJ 5 OD2  polymer 1 1 36 ? ? ? 
PRD_000431 H1  H1  H 0 1 N N N 22.743 13.762 47.935 8.114  -1.939 -0.944 ACE 1 H1   polymer 1 1 37 ? ? ? 
PRD_000431 H2  H2  H 0 1 N N N 23.515 15.275 47.352 7.403  -0.859 -2.167 ACE 1 H2   polymer 1 1 38 ? ? ? 
PRD_000431 H3  H3  H 0 1 N N N 21.742 15.222 47.632 8.478  -0.197 -0.912 ACE 1 H3   polymer 1 1 39 ? ? ? 
PRD_000431 H4  H4  H 0 1 N N N 22.326 16.115 45.290 6.185  1.180  -0.843 ASP 2 H    polymer 1 1 40 ? ? ? 
PRD_000431 H5  H5  H 0 1 N N N 21.215 14.124 43.474 4.751  0.160  1.475  ASP 2 HA   polymer 1 1 41 ? ? ? 
PRD_000431 H6  H6  H 0 1 N N N 21.926 17.059 43.193 4.362  2.639  -0.260 ASP 2 HB2  polymer 1 1 42 ? ? ? 
PRD_000431 H7  H7  H 0 1 N N N 21.276 16.057 41.852 3.420  2.279  1.207  ASP 2 HB3  polymer 1 1 43 ? ? ? 
PRD_000431 H8  H8  H 0 1 N N N 18.610 17.786 43.633 6.246  4.378  2.327  ASP 2 HD2  polymer 1 1 44 ? ? ? 
PRD_000431 H9  H9  H 0 1 N N N 22.404 12.827 42.146 2.096  0.510  1.171  MET 3 H    polymer 1 1 45 ? ? ? 
PRD_000431 H10 H10 H 0 1 N N N 25.104 13.869 41.338 1.235  -0.386 -1.472 MET 3 HA   polymer 1 1 46 ? ? ? 
PRD_000431 H11 H11 H 0 1 N N N 24.465 10.956 41.966 0.978  -2.145 1.008  MET 3 HB2  polymer 1 1 47 ? ? ? 
PRD_000431 H12 H12 H 0 1 N N N 26.065 11.680 41.591 0.129  -2.436 -0.530 MET 3 HB3  polymer 1 1 48 ? ? ? 
PRD_000431 H13 H13 H 0 1 N N N 26.043 12.929 43.675 2.308  -2.582 -1.704 MET 3 HG2  polymer 1 1 49 ? ? ? 
PRD_000431 H14 H14 H 0 1 N N N 24.373 12.373 44.033 3.157  -2.291 -0.167 MET 3 HG3  polymer 1 1 50 ? ? ? 
PRD_000431 H15 H15 H 0 1 N N N 28.317 10.117 44.681 3.711  -4.946 -2.031 MET 3 HE1  polymer 1 1 51 ? ? ? 
PRD_000431 H16 H16 H 0 1 N N N 27.988 10.954 43.126 4.560  -4.655 -0.494 MET 3 HE2  polymer 1 1 52 ? ? ? 
PRD_000431 H17 H17 H 0 1 N N N 28.039 11.892 44.657 3.756  -6.216 -0.785 MET 3 HE3  polymer 1 1 53 ? ? ? 
PRD_000431 H18 H18 H 0 1 N N N 25.883 12.283 39.433 -1.382 -0.943 -1.148 GLN 4 H    polymer 1 1 54 ? ? ? 
PRD_000431 H19 H19 H 0 1 N N N 23.585 12.172 37.523 -2.527 0.691  0.986  GLN 4 HA   polymer 1 1 55 ? ? ? 
PRD_000431 H20 H20 H 0 1 N N N 26.546 12.607 36.949 -2.789 1.442  -1.960 GLN 4 HB2  polymer 1 1 56 ? ? ? 
PRD_000431 H21 H21 H 0 1 N N N 25.219 12.548 35.740 -3.774 2.134  -0.649 GLN 4 HB3  polymer 1 1 57 ? ? ? 
PRD_000431 H22 H22 H 0 1 N N N 25.465 14.794 35.927 -1.715 2.950  0.467  GLN 4 HG2  polymer 1 1 58 ? ? ? 
PRD_000431 H23 H23 H 0 1 N N N 24.256 14.518 37.227 -0.730 2.258  -0.844 GLN 4 HG3  polymer 1 1 59 ? ? ? 
PRD_000431 H24 H24 H 0 0 N N N 26.255 16.314 39.424 -0.284 4.912  -0.701 GLN 4 HE21 polymer 1 1 60 ? ? ? 
PRD_000431 H25 H25 H 0 0 N N N 24.714 16.068 38.674 -1.176 5.779  -1.830 GLN 4 HE22 polymer 1 1 61 ? ? ? 
PRD_000431 H26 H26 H 0 1 N N N 25.215 9.406  34.501 -7.405 -1.662 -1.782 ASJ 5 H3   polymer 1 1 62 ? ? ? 
PRD_000431 H27 H27 H 0 1 N Y N 23.653 8.608  34.112 -5.794 -1.100 -2.288 ASJ 5 HAA  polymer 1 1 63 ? ? ? 
PRD_000431 H28 H28 H 0 1 N N N 23.265 10.429 36.343 -5.157 0.766  0.405  ASJ 5 H    polymer 1 1 64 ? ? ? 
PRD_000431 H29 H29 H 0 1 N N N 25.418 7.637  33.167 -7.484 0.530  -2.728 ASJ 5 HO   polymer 1 1 65 ? ? ? 
PRD_000431 H30 H30 H 0 1 N N N 24.978 8.020  36.707 -5.813 -2.055 0.036  ASJ 5 HA   polymer 1 1 66 ? ? ? 
PRD_000431 H31 H31 H 0 1 N N N 22.064 8.532  36.163 -7.529 0.390  0.658  ASJ 5 HB   polymer 1 1 67 ? ? ? 
PRD_000431 H32 H32 H 0 1 N N N 22.814 7.066  35.445 -8.140 -1.280 0.583  ASJ 5 HBA  polymer 1 1 68 ? ? ? 
PRD_000431 H33 H33 H 0 0 N N N 23.500 6.373  39.033 -7.331 -0.786 4.126  ASJ 5 HOD1 polymer 1 1 69 ? ? ? 
# 
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_000431 C1  O1  DOUB N N 1  
PRD_000431 C1  C2  SING N N 2  
PRD_000431 C2  H1  SING N N 3  
PRD_000431 C2  H2  SING N N 4  
PRD_000431 C2  H3  SING N N 5  
PRD_000431 N1  C3  SING N N 6  
PRD_000431 N1  H4  SING N N 7  
PRD_000431 C3  C4  SING N N 8  
PRD_000431 C3  C5  SING N N 9  
PRD_000431 C3  H5  SING N N 10 
PRD_000431 C4  O2  DOUB N N 11 
PRD_000431 C5  C6  SING N N 12 
PRD_000431 C5  H6  SING N N 13 
PRD_000431 C5  H7  SING N N 14 
PRD_000431 C6  O3  DOUB N N 15 
PRD_000431 C6  O4  SING N N 16 
PRD_000431 O4  H8  SING N N 17 
PRD_000431 N2  C7  SING N N 18 
PRD_000431 N2  H9  SING N N 19 
PRD_000431 C7  C8  SING N N 20 
PRD_000431 C7  C9  SING N N 21 
PRD_000431 C7  H10 SING N N 22 
PRD_000431 C8  O5  DOUB N N 23 
PRD_000431 C9  C10 SING N N 24 
PRD_000431 C9  H11 SING N N 25 
PRD_000431 C9  H12 SING N N 26 
PRD_000431 C10 S1  SING N N 27 
PRD_000431 C10 H13 SING N N 28 
PRD_000431 C10 H14 SING N N 29 
PRD_000431 S1  C11 SING N N 30 
PRD_000431 C11 H15 SING N N 31 
PRD_000431 C11 H16 SING N N 32 
PRD_000431 C11 H17 SING N N 33 
PRD_000431 N3  C12 SING N N 34 
PRD_000431 N3  H18 SING N N 35 
PRD_000431 C12 C13 SING N N 36 
PRD_000431 C12 C14 SING N N 37 
PRD_000431 C12 H19 SING N N 38 
PRD_000431 C13 O6  DOUB N N 39 
PRD_000431 C14 C15 SING N N 40 
PRD_000431 C14 H20 SING N N 41 
PRD_000431 C14 H21 SING N N 42 
PRD_000431 C15 C16 SING N N 43 
PRD_000431 C15 H22 SING N N 44 
PRD_000431 C15 H23 SING N N 45 
PRD_000431 C16 O7  DOUB N N 46 
PRD_000431 C16 N4  SING N N 47 
PRD_000431 N4  H24 SING N N 48 
PRD_000431 N4  H25 SING N N 49 
PRD_000431 C17 O8  SING N N 50 
PRD_000431 C17 C18 SING N N 51 
PRD_000431 C17 H26 SING N N 52 
PRD_000431 C17 H27 SING N N 53 
PRD_000431 C18 N5  SING N N 54 
PRD_000431 N5  H28 SING N N 55 
PRD_000431 O8  H29 SING N N 56 
PRD_000431 C19 C18 SING N N 57 
PRD_000431 C18 H30 SING N N 58 
PRD_000431 C19 C20 SING N N 59 
PRD_000431 C19 H31 SING N N 60 
PRD_000431 C19 H32 SING N N 61 
PRD_000431 C20 O10 DOUB N N 62 
PRD_000431 C20 O9  SING N N 63 
PRD_000431 O9  H33 SING N N 64 
PRD_000431 C1  N1  SING N N 65 
PRD_000431 N5  C13 SING N N 66 
PRD_000431 C4  N2  SING N N 67 
PRD_000431 C8  N3  SING N N 68 
# 
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_000431 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(CC(=O)O)CO)CCC(=O)N)CCSC)C(NC(=O)C)CC(=O)O"                                                                                                                                                                        
PRD_000431 InChI            InChI                1.03  "InChI=1S/C20H33N5O10S/c1-10(27)22-14(8-17(31)32)20(35)25-13(5-6-36-2)19(34)24-12(3-4-15(21)28)18(33)23-11(9-26)7-16(29)30/h11-14,26H,3-9H2,1-2H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)/t11-,12+,13?,14?/m1/s1" 
PRD_000431 InChIKey         InChI                1.03  SQVILVRSJQSDOT-KBHBFKLGSA-N                                                                                                                                                                                                                
PRD_000431 SMILES_CANONICAL CACTVS               3.370 "CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(O)=O"                                                                                                                                                       
PRD_000431 SMILES           CACTVS               3.370 "CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)CC(O)=O"                                                                                                                                                            
PRD_000431 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)CO"                                                                                                                                                    
PRD_000431 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)CO"                                                                                                                                                                        
# 
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_000431 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-methionyl-N~1~-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-glutamamide"                                                                                                                                     
PRD_000431 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid" 
# 
