data_PRDCC_000293
# 
_chem_comp.id                                    PRD_000293 
_chem_comp.name                                  "INHIBITOR AC-ESMD-CHO" 
_chem_comp.formula                               "C19 H32 N4 O10 S" 
_chem_comp.formula_weight                        508.543 
_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_000293 C1  C1  C 0 1 N N N -33.425 36.094 -32.279 6.153  1.714  1.104  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000293 O1  O1  O 0 1 N N N -32.790 37.114 -32.120 5.570  0.928  1.822  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000293 C2  C2  C 0 1 N N N -33.218 35.317 -33.559 7.329  2.490  1.636  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000293 N1  N1  N 0 1 N N N -34.287 35.627 -31.299 5.751  1.888  -0.170 GLU 2 N    polymer 1 1 4  ? ? ? 
PRD_000293 C3  C3  C 0 1 N N S -35.352 34.660 -31.598 4.610  1.128  -0.689 GLU 2 CA   polymer 1 1 5  ? ? ? 
PRD_000293 C4  C4  C 0 1 N N N -36.483 35.193 -32.468 3.383  1.445  0.126  GLU 2 C    polymer 1 1 6  ? ? ? 
PRD_000293 O2  O2  O 0 1 N N N -36.770 36.391 -32.466 3.498  1.918  1.237  GLU 2 O    polymer 1 1 7  ? ? ? 
PRD_000293 C5  C5  C 0 1 N N N -35.859 34.243 -30.219 4.911  -0.369 -0.598 GLU 2 CB   polymer 1 1 8  ? ? ? 
PRD_000293 C6  C6  C 0 1 N N N -35.085 33.100 -29.591 6.081  -0.711 -1.523 GLU 2 CG   polymer 1 1 9  ? ? ? 
PRD_000293 C7  C7  C 0 1 N N N -34.579 33.437 -28.207 6.377  -2.186 -1.433 GLU 2 CD   polymer 1 1 10 ? ? ? 
PRD_000293 O3  O3  O 0 1 N N N -34.018 32.537 -27.544 5.720  -2.891 -0.704 GLU 2 OE1  polymer 1 1 11 ? ? ? 
PRD_000293 O4  O4  O 0 1 N N N -34.738 34.604 -27.786 7.371  -2.717 -2.163 GLU 2 OE2  polymer 1 1 12 ? ? ? 
PRD_000293 N2  N2  N 0 1 N N N -37.113 34.287 -33.214 2.158  1.202  -0.379 SER 3 N    polymer 1 1 13 ? ? ? 
PRD_000293 C8  C8  C 0 1 N N S -38.237 34.628 -34.081 0.964  1.510  0.413  SER 3 CA   polymer 1 1 14 ? ? ? 
PRD_000293 C9  C9  C 0 1 N N N -39.492 33.912 -33.578 -0.178 0.638  -0.041 SER 3 C    polymer 1 1 15 ? ? ? 
PRD_000293 O5  O5  O 0 1 N N N -39.417 33.077 -32.676 -0.013 -0.161 -0.938 SER 3 O    polymer 1 1 16 ? ? ? 
PRD_000293 C10 C10 C 0 1 N N N -37.939 34.243 -35.535 0.591  2.981  0.223  SER 3 CB   polymer 1 1 17 ? ? ? 
PRD_000293 O6  O6  O 0 1 N N N -37.527 32.895 -35.639 0.210  3.204  -1.136 SER 3 OG   polymer 1 1 18 ? ? ? 
PRD_000293 N3  N3  N 0 1 N N N -40.640 34.234 -34.165 -1.385 0.747  0.550  MET 4 N    polymer 1 1 19 ? ? ? 
PRD_000293 C11 C11 C 0 1 N N S -41.905 33.647 -33.737 -2.496 -0.100 0.109  MET 4 CA   polymer 1 1 20 ? ? ? 
PRD_000293 C12 C12 C 0 1 N N N -42.590 32.755 -34.770 -3.803 0.577  0.433  MET 4 C    polymer 1 1 21 ? ? ? 
PRD_000293 O7  O7  O 0 1 N N N -42.404 32.925 -35.978 -3.806 1.661  0.978  MET 4 O    polymer 1 1 22 ? ? ? 
PRD_000293 C13 C13 C 0 1 N N N -42.848 34.771 -33.309 -2.427 -1.447 0.831  MET 4 CB   polymer 1 1 23 ? ? ? 
PRD_000293 C14 C14 C 0 1 N N N -42.289 35.605 -32.167 -1.159 -2.189 0.405  MET 4 CG   polymer 1 1 24 ? ? ? 
PRD_000293 S1  S1  S 0 1 N N N -42.850 37.314 -32.199 -1.078 -3.787 1.260  MET 4 SD   polymer 1 1 25 ? ? ? 
PRD_000293 C15 C15 C 0 1 N N N -41.566 38.064 -33.205 0.467  -4.506 0.637  MET 4 CE   polymer 1 1 26 ? ? ? 
PRD_000293 C16 C16 C 0 1 N N N -45.627 31.022 -35.007 -6.635 0.317  1.873  ASJ 5 C    polymer 1 1 27 ? ? ? 
PRD_000293 N4  N4  N 0 1 N N N -43.390 31.808 -34.274 -4.968 -0.021 0.116  ASJ 5 N    polymer 1 1 28 ? ? ? 
PRD_000293 O8  O8  O 0 1 N N N -46.194 31.422 -36.260 -6.894 -1.082 1.997  ASJ 5 O    polymer 1 1 29 ? ? ? 
PRD_000293 C17 C17 C 0 1 N N S -44.123 30.856 -35.111 -6.239 0.637  0.430  ASJ 5 CA   polymer 1 1 30 ? ? ? 
PRD_000293 C18 C18 C 0 1 N N N -43.803 29.420 -34.699 -7.324 0.131  -0.521 ASJ 5 CB   polymer 1 1 31 ? ? ? 
PRD_000293 C19 C19 C 0 1 N N N -42.532 28.905 -35.319 -6.994 0.554  -1.930 ASJ 5 CG   polymer 1 1 32 ? ? ? 
PRD_000293 O9  O9  O 0 1 N N N -41.908 28.005 -34.717 -7.812 0.219  -2.940 ASJ 5 OD1  polymer 1 1 33 ? ? ? 
PRD_000293 O10 O10 O 0 1 N N N -42.160 29.401 -36.405 -5.994 1.194  -2.150 ASJ 5 OD2  polymer 1 1 34 ? ? ? 
PRD_000293 H1  H1  H 0 1 N N N -32.475 35.833 -34.186 7.506  2.215  2.676  ACE 1 H1   polymer 1 1 35 ? ? ? 
PRD_000293 H2  H2  H 0 1 N N N -32.857 34.306 -33.320 8.214  2.260  1.043  ACE 1 H2   polymer 1 1 36 ? ? ? 
PRD_000293 H3  H3  H 0 1 N N N -34.171 35.246 -34.103 7.118  3.558  1.574  ACE 1 H3   polymer 1 1 37 ? ? ? 
PRD_000293 H4  H4  H 0 1 N N N -34.181 35.958 -30.361 6.216  2.516  -0.744 GLU 2 H    polymer 1 1 38 ? ? ? 
PRD_000293 H5  H5  H 0 1 N N N -34.915 33.779 -32.091 4.436  1.401  -1.730 GLU 2 HA   polymer 1 1 39 ? ? ? 
PRD_000293 H6  H6  H 0 1 N N N -35.793 35.113 -29.550 5.173  -0.625 0.429  GLU 2 HB2  polymer 1 1 40 ? ? ? 
PRD_000293 H7  H7  H 0 1 N N N -36.910 33.935 -30.317 4.031  -0.936 -0.900 GLU 2 HB3  polymer 1 1 41 ? ? ? 
PRD_000293 H8  H8  H 0 1 N N N -35.745 32.223 -29.522 5.819  -0.455 -2.550 GLU 2 HG2  polymer 1 1 42 ? ? ? 
PRD_000293 H9  H9  H 0 1 N N N -34.224 32.862 -30.233 6.961  -0.145 -1.221 GLU 2 HG3  polymer 1 1 43 ? ? ? 
PRD_000293 H10 H10 H 0 1 N N N -34.372 34.679 -26.912 7.523  -3.668 -2.072 GLU 2 HE2  polymer 1 1 44 ? ? ? 
PRD_000293 H11 H11 H 0 1 N N N -36.804 33.337 -33.179 2.065  0.824  -1.268 SER 3 H    polymer 1 1 45 ? ? ? 
PRD_000293 H12 H12 H 0 1 N N N -38.415 35.713 -34.038 1.169  1.320  1.467  SER 3 HA   polymer 1 1 46 ? ? ? 
PRD_000293 H13 H13 H 0 1 N N N -38.849 34.386 -36.137 -0.242 3.233  0.879  SER 3 HB2  polymer 1 1 47 ? ? ? 
PRD_000293 H14 H14 H 0 1 N N N -37.139 34.892 -35.920 1.448  3.608  0.467  SER 3 HB3  polymer 1 1 48 ? ? ? 
PRD_000293 H15 H15 H 0 1 N N N -37.350 32.687 -36.549 -0.041 4.117  -1.330 SER 3 HG   polymer 1 1 49 ? ? ? 
PRD_000293 H16 H16 H 0 1 N N N -40.637 34.893 -34.917 -1.518 1.387  1.268  MET 4 H    polymer 1 1 50 ? ? ? 
PRD_000293 H17 H17 H 0 1 N N N -41.711 33.028 -32.849 -2.426 -0.259 -0.967 MET 4 HA   polymer 1 1 51 ? ? ? 
PRD_000293 H18 H18 H 0 1 N N N -43.024 35.430 -34.172 -2.408 -1.282 1.908  MET 4 HB2  polymer 1 1 52 ? ? ? 
PRD_000293 H19 H19 H 0 1 N N N -43.801 34.327 -32.986 -3.302 -2.043 0.570  MET 4 HB3  polymer 1 1 53 ? ? ? 
PRD_000293 H20 H20 H 0 1 N N N -42.604 35.151 -31.216 -1.179 -2.354 -0.672 MET 4 HG2  polymer 1 1 54 ? ? ? 
PRD_000293 H21 H21 H 0 1 N N N -41.191 35.596 -32.232 -0.285 -1.593 0.666  MET 4 HG3  polymer 1 1 55 ? ? ? 
PRD_000293 H22 H22 H 0 1 N N N -41.771 39.138 -33.321 0.621  -5.485 1.091  MET 4 HE1  polymer 1 1 56 ? ? ? 
PRD_000293 H23 H23 H 0 1 N N N -40.590 37.928 -32.716 0.407  -4.613 -0.446 MET 4 HE2  polymer 1 1 57 ? ? ? 
PRD_000293 H24 H24 H 0 1 N N N -41.550 37.585 -34.195 1.301  -3.851 0.891  MET 4 HE3  polymer 1 1 58 ? ? ? 
PRD_000293 H25 H25 H 0 1 N N N -45.851 31.789 -34.251 -7.533 0.877  2.136  ASJ 5 H3   polymer 1 1 59 ? ? ? 
PRD_000293 H26 H26 H 0 1 N Y N -46.073 30.064 -34.701 -5.823 0.597  2.544  ASJ 5 HAA  polymer 1 1 60 ? ? ? 
PRD_000293 H27 H27 H 0 1 N N N -43.494 31.746 -33.281 -4.966 -0.887 -0.320 ASJ 5 H    polymer 1 1 61 ? ? ? 
PRD_000293 H28 H28 H 0 1 N N N -47.134 31.518 -36.166 -7.152 -1.358 2.887  ASJ 5 HO   polymer 1 1 62 ? ? ? 
PRD_000293 H29 H29 H 0 1 N N N -43.826 30.992 -36.162 -6.128 1.715  0.315  ASJ 5 HA   polymer 1 1 63 ? ? ? 
PRD_000293 H30 H30 H 0 1 N N N -43.700 29.383 -33.604 -7.374 -0.956 -0.470 ASJ 5 HB   polymer 1 1 64 ? ? ? 
PRD_000293 H31 H31 H 0 1 N N N -44.634 28.771 -35.011 -8.287 0.553  -0.232 ASJ 5 HBA  polymer 1 1 65 ? ? ? 
PRD_000293 H32 H32 H 0 0 N N N -41.131 27.773 -35.211 -7.559 0.512  -3.826 ASJ 5 HOD1 polymer 1 1 66 ? ? ? 
# 
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_000293 C1  O1  DOUB N N 1  
PRD_000293 C1  C2  SING N N 2  
PRD_000293 C2  H1  SING N N 3  
PRD_000293 C2  H2  SING N N 4  
PRD_000293 C2  H3  SING N N 5  
PRD_000293 N1  C3  SING N N 6  
PRD_000293 N1  H4  SING N N 7  
PRD_000293 C3  C4  SING N N 8  
PRD_000293 C3  C5  SING N N 9  
PRD_000293 C3  H5  SING N N 10 
PRD_000293 C4  O2  DOUB N N 11 
PRD_000293 C5  C6  SING N N 12 
PRD_000293 C5  H6  SING N N 13 
PRD_000293 C5  H7  SING N N 14 
PRD_000293 C6  C7  SING N N 15 
PRD_000293 C6  H8  SING N N 16 
PRD_000293 C6  H9  SING N N 17 
PRD_000293 C7  O3  DOUB N N 18 
PRD_000293 C7  O4  SING N N 19 
PRD_000293 O4  H10 SING N N 20 
PRD_000293 N2  C8  SING N N 21 
PRD_000293 N2  H11 SING N N 22 
PRD_000293 C8  C9  SING N N 23 
PRD_000293 C8  C10 SING N N 24 
PRD_000293 C8  H12 SING N N 25 
PRD_000293 C9  O5  DOUB N N 26 
PRD_000293 C10 O6  SING N N 27 
PRD_000293 C10 H13 SING N N 28 
PRD_000293 C10 H14 SING N N 29 
PRD_000293 O6  H15 SING N N 30 
PRD_000293 N3  C11 SING N N 31 
PRD_000293 N3  H16 SING N N 32 
PRD_000293 C11 C12 SING N N 33 
PRD_000293 C11 C13 SING N N 34 
PRD_000293 C11 H17 SING N N 35 
PRD_000293 C12 O7  DOUB N N 36 
PRD_000293 C13 C14 SING N N 37 
PRD_000293 C13 H18 SING N N 38 
PRD_000293 C13 H19 SING N N 39 
PRD_000293 C14 S1  SING N N 40 
PRD_000293 C14 H20 SING N N 41 
PRD_000293 C14 H21 SING N N 42 
PRD_000293 S1  C15 SING N N 43 
PRD_000293 C15 H22 SING N N 44 
PRD_000293 C15 H23 SING N N 45 
PRD_000293 C15 H24 SING N N 46 
PRD_000293 C16 O8  SING N N 47 
PRD_000293 C16 C17 SING N N 48 
PRD_000293 C16 H25 SING N N 49 
PRD_000293 C16 H26 SING N N 50 
PRD_000293 C17 N4  SING N N 51 
PRD_000293 N4  H27 SING N N 52 
PRD_000293 O8  H28 SING N N 53 
PRD_000293 C18 C17 SING N N 54 
PRD_000293 C17 H29 SING N N 55 
PRD_000293 C18 C19 SING N N 56 
PRD_000293 C18 H30 SING N N 57 
PRD_000293 C18 H31 SING N N 58 
PRD_000293 C19 O10 DOUB N N 59 
PRD_000293 C19 O9  SING N N 60 
PRD_000293 O9  H32 SING N N 61 
PRD_000293 C1  N1  SING N N 62 
PRD_000293 C12 N4  SING N N 63 
PRD_000293 C4  N2  SING N N 64 
PRD_000293 C9  N3  SING N N 65 
# 
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_000293 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(CC(=O)O)CO)CCSC)C(NC(=O)C(NC(=O)C)CCC(=O)O)CO"                                                                                                                                         
PRD_000293 InChI            InChI                1.03  "InChI=1S/C19H32N4O10S/c1-10(26)20-12(3-4-15(27)28)18(32)23-14(9-25)19(33)22-13(5-6-34-2)17(31)21-11(8-24)7-16(29)30/h11-14,24-25H,3-9H2,1-2H3,(H,20,26)(H,21,31)(H,22,33)(H,23,32)(H,27,28)(H,29,30)" 
PRD_000293 InChIKey         InChI                1.03  OEYXBNAGDWPJAX-UHFFFAOYSA-N                                                                                                                                                                            
PRD_000293 SMILES_CANONICAL CACTVS               3.370 "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O"                                                                                                                         
PRD_000293 SMILES           CACTVS               3.370 "CSCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O"                                                                                                                             
PRD_000293 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)CO"                                                                                                                     
PRD_000293 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCSC)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_000293 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-glutamyl-L-seryl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-methioninamide"                                                                                                                                      
PRD_000293 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
