data_PRDCC_000282
# 
_chem_comp.id                                    PRD_000282 
_chem_comp.name                                  "N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(1R)-2-carboxy-1-formylethyl]-L-leucinamide" 
_chem_comp.formula                               "C20 H33 N5 O10" 
_chem_comp.formula_weight                        503.504 
_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_000282 C1  C1  C 0 1 N N N -52.279 65.409 18.837 6.069  0.912  -1.462 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000282 O1  O1  O 0 1 N N N -52.656 66.098 19.840 6.359  -0.265 -1.495 ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000282 C2  C2  C 0 1 N N N -52.586 65.878 17.417 6.663  1.864  -2.468 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000282 N1  N1  N 0 1 N N N -51.376 64.395 19.107 5.210  1.368  -0.529 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_000282 C3  C3  C 0 1 N N S -51.720 62.950 18.961 4.543  0.428  0.375  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_000282 C4  C4  C 0 1 N N N -52.970 62.419 19.664 3.354  -0.182 -0.322 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_000282 O2  O2  O 0 1 N N N -53.355 62.965 20.680 3.091  0.137  -1.462 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_000282 C5  C5  C 0 1 N N N -50.397 62.290 19.368 4.073  1.171  1.628  ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_000282 C6  C6  C 0 1 N N N -49.231 63.012 18.716 5.270  1.695  2.379  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_000282 O3  O3  O 0 1 N N N -49.394 63.335 17.528 6.378  1.569  1.914  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_000282 O4  O4  O 0 1 N N N -48.203 63.306 19.378 5.104  2.302  3.565  ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_000282 N2  N2  N 0 1 N N N -53.576 61.373 19.124 2.585  -1.083 0.320  ASN 3 N    polymer 1 1 12 ? ? ? 
PRD_000282 C7  C7  C 0 1 N N S -54.795 60.807 19.731 1.368  -1.594 -0.316 ASN 3 CA   polymer 1 1 13 ? ? ? 
PRD_000282 C8  C8  C 0 1 N N N -54.503 59.443 20.340 0.248  -0.603 -0.127 ASN 3 C    polymer 1 1 14 ? ? ? 
PRD_000282 O5  O5  O 0 1 N N N -53.377 58.958 20.262 0.447  0.428  0.480  ASN 3 O    polymer 1 1 15 ? ? ? 
PRD_000282 C9  C9  C 0 1 N N N -55.901 60.642 18.682 0.981  -2.929 0.322  ASN 3 CB   polymer 1 1 16 ? ? ? 
PRD_000282 C10 C10 C 0 1 N N N -56.345 61.968 18.055 2.056  -3.948 0.047  ASN 3 CG   polymer 1 1 17 ? ? ? 
PRD_000282 O6  O6  O 0 1 N N N -57.134 61.962 17.112 3.074  -3.616 -0.523 ASN 3 OD1  polymer 1 1 18 ? ? ? 
PRD_000282 N3  N3  N 0 1 N N N -55.860 63.092 18.573 1.887  -5.228 0.434  ASN 3 ND2  polymer 1 1 19 ? ? ? 
PRD_000282 N4  N4  N 0 1 N N N -55.533 58.830 20.918 -0.974 -0.863 -0.632 LEU 4 N    polymer 1 1 20 ? ? ? 
PRD_000282 C11 C11 C 0 1 N N S -55.406 57.507 21.523 -2.033 0.146  -0.544 LEU 4 CA   polymer 1 1 21 ? ? ? 
PRD_000282 C12 C12 C 0 1 N N N -56.263 56.437 20.799 -3.375 -0.538 -0.489 LEU 4 C    polymer 1 1 22 ? ? ? 
PRD_000282 O7  O7  O 0 1 N N N -57.391 56.711 20.396 -3.466 -1.716 -0.759 LEU 4 O    polymer 1 1 23 ? ? ? 
PRD_000282 C13 C13 C 0 1 N N N -55.765 57.599 23.001 -1.973 1.056  -1.773 LEU 4 CB   polymer 1 1 24 ? ? ? 
PRD_000282 C14 C14 C 0 1 N N N -54.712 58.364 23.805 -2.984 2.193  -1.614 LEU 4 CG   polymer 1 1 25 ? ? ? 
PRD_000282 C15 C15 C 0 1 N N N -55.218 58.607 25.221 -2.558 3.097  -0.456 LEU 4 CD1  polymer 1 1 26 ? ? ? 
PRD_000282 C16 C16 C 0 1 N N N -53.397 57.565 23.820 -3.038 3.011  -2.906 LEU 4 CD2  polymer 1 1 27 ? ? ? 
PRD_000282 C17 C17 C 0 1 N N N -56.754 52.878 20.811 -6.438 -0.621 -1.367 ASJ 5 C    polymer 1 1 28 ? ? ? 
PRD_000282 N5  N5  N 0 1 N N N -55.738 55.217 20.657 -4.473 0.161  -0.140 ASJ 5 N    polymer 1 1 29 ? ? ? 
PRD_000282 O8  O8  O 0 1 N N N -58.189 52.816 20.982 -6.755 0.690  -1.839 ASJ 5 O    polymer 1 1 30 ? ? ? 
PRD_000282 C18 C18 C 0 1 N N S -56.429 54.128 19.941 -5.761 -0.522 0.001  ASJ 5 CA   polymer 1 1 31 ? ? ? 
PRD_000282 C19 C19 C 0 1 N N N -55.541 53.734 18.755 -6.656 0.270  0.957  ASJ 5 CB   polymer 1 1 32 ? ? ? 
PRD_000282 C20 C20 C 0 1 N N N -56.073 54.213 17.458 -6.048 0.264  2.336  ASJ 5 CG   polymer 1 1 33 ? ? ? 
PRD_000282 O9  O9  O 0 1 N N N -55.514 53.808 16.418 -6.664 0.901  3.344  ASJ 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000282 O10 O10 O 0 1 N N N -57.058 54.983 17.491 -5.006 -0.315 2.534  ASJ 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000282 H1  H1  H 0 1 N N N -53.138 66.829 17.456 6.017  1.916  -3.345 ACE 1 H1   polymer 1 1 36 ? ? ? 
PRD_000282 H2  H2  H 0 1 N N N -51.644 66.023 16.867 6.752  2.854  -2.023 ACE 1 H2   polymer 1 1 37 ? ? ? 
PRD_000282 H3  H3  H 0 1 N N N -53.196 65.120 16.905 7.650  1.508  -2.765 ACE 1 H3   polymer 1 1 38 ? ? ? 
PRD_000282 H4  H4  H 0 1 N N N -50.456 64.641 19.412 5.033  2.319  -0.456 ASP 2 H    polymer 1 1 39 ? ? ? 
PRD_000282 H5  H5  H 0 1 N N N -51.853 62.755 17.887 5.241  -0.359 0.660  ASP 2 HA   polymer 1 1 40 ? ? ? 
PRD_000282 H6  H6  H 0 1 N N N -50.288 62.337 20.462 3.433  2.003  1.338  ASP 2 HB2  polymer 1 1 41 ? ? ? 
PRD_000282 H7  H7  H 0 1 N N N -50.400 61.239 19.045 3.514  0.487  2.267  ASP 2 HB3  polymer 1 1 42 ? ? ? 
PRD_000282 H8  H8  H 0 1 N N N -47.602 63.797 18.830 5.902  2.622  4.009  ASP 2 HD2  polymer 1 1 43 ? ? ? 
PRD_000282 H9  H9  H 0 1 N N N -53.202 60.961 18.293 2.836  -1.392 1.205  ASN 3 H    polymer 1 1 44 ? ? ? 
PRD_000282 H10 H10 H 0 1 N N N -55.157 61.480 20.523 1.549  -1.739 -1.381 ASN 3 HA   polymer 1 1 45 ? ? ? 
PRD_000282 H11 H11 H 0 1 N N N -55.528 59.985 17.882 0.871  -2.799 1.399  ASN 3 HB2  polymer 1 1 46 ? ? ? 
PRD_000282 H12 H12 H 0 1 N N N -56.772 60.175 19.164 0.037  -3.273 -0.100 ASN 3 HB3  polymer 1 1 47 ? ? ? 
PRD_000282 H13 H13 H 0 0 N N N -56.135 63.976 18.195 1.073  -5.493 0.890  ASN 3 HD21 polymer 1 1 48 ? ? ? 
PRD_000282 H14 H14 H 0 0 N N N -55.220 63.053 19.340 2.579  -5.884 0.256  ASN 3 HD22 polymer 1 1 49 ? ? ? 
PRD_000282 H15 H15 H 0 1 N N N -56.421 59.289 20.939 -1.153 -1.718 -1.053 LEU 4 H    polymer 1 1 50 ? ? ? 
PRD_000282 H16 H16 H 0 1 N N N -54.355 57.190 21.453 -1.892 0.743  0.357  LEU 4 HA   polymer 1 1 51 ? ? ? 
PRD_000282 H17 H17 H 0 1 N N N -56.731 58.116 23.099 -0.970 1.472  -1.868 LEU 4 HB2  polymer 1 1 52 ? ? ? 
PRD_000282 H18 H18 H 0 1 N N N -55.851 56.581 23.409 -2.213 0.477  -2.665 LEU 4 HB3  polymer 1 1 53 ? ? ? 
PRD_000282 H19 H19 H 0 1 N N N -54.530 59.334 23.320 -3.970 1.777  -1.406 LEU 4 HG   polymer 1 1 54 ? ? ? 
PRD_000282 H20 H20 H 0 0 N N N -54.457 59.157 25.794 -3.226 3.956  -0.400 LEU 4 HD11 polymer 1 1 55 ? ? ? 
PRD_000282 H21 H21 H 0 0 N N N -56.145 59.197 25.183 -2.607 2.538  0.478  LEU 4 HD12 polymer 1 1 56 ? ? ? 
PRD_000282 H22 H22 H 0 0 N N N -55.418 57.642 25.710 -1.537 3.441  -0.621 LEU 4 HD13 polymer 1 1 57 ? ? ? 
PRD_000282 H23 H23 H 0 0 N N N -52.640 58.115 24.398 -3.342 2.367  -3.731 LEU 4 HD21 polymer 1 1 58 ? ? ? 
PRD_000282 H24 H24 H 0 0 N N N -53.570 56.583 24.284 -3.759 3.821  -2.793 LEU 4 HD22 polymer 1 1 59 ? ? ? 
PRD_000282 H25 H25 H 0 0 N N N -53.041 57.426 22.789 -2.053 3.427  -3.114 LEU 4 HD23 polymer 1 1 60 ? ? ? 
PRD_000282 H26 H26 H 0 1 N N N -56.264 52.968 21.792 -7.354 -1.206 -1.278 ASJ 5 H3   polymer 1 1 61 ? ? ? 
PRD_000282 H27 H27 H 0 1 N Y N -56.398 51.968 20.306 -5.764 -1.107 -2.072 ASJ 5 HAA  polymer 1 1 62 ? ? ? 
PRD_000282 H28 H28 H 0 1 N N N -54.838 55.034 21.053 -4.410 1.116  0.017  ASJ 5 H    polymer 1 1 63 ? ? ? 
PRD_000282 H29 H29 H 0 1 N N N -58.413 52.059 21.511 -7.188 0.703  -2.703 ASJ 5 HO   polymer 1 1 64 ? ? ? 
PRD_000282 H30 H30 H 0 1 N N N -57.378 54.514 19.542 -5.600 -1.523 0.400  ASJ 5 HA   polymer 1 1 65 ? ? ? 
PRD_000282 H31 H31 H 0 1 N N N -54.541 54.166 18.906 -6.745 1.298  0.604  ASJ 5 HB   polymer 1 1 66 ? ? ? 
PRD_000282 H32 H32 H 0 1 N N N -55.466 52.637 18.721 -7.644 -0.189 0.993  ASJ 5 HBA  polymer 1 1 67 ? ? ? 
PRD_000282 H33 H33 H 0 0 N N N -55.952 54.175 15.659 -6.236 0.869  4.210  ASJ 5 HOD1 polymer 1 1 68 ? ? ? 
# 
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_000282 C1  O1  DOUB N N 1  
PRD_000282 C1  C2  SING N N 2  
PRD_000282 C2  H1  SING N N 3  
PRD_000282 C2  H2  SING N N 4  
PRD_000282 C2  H3  SING N N 5  
PRD_000282 N1  C3  SING N N 6  
PRD_000282 N1  H4  SING N N 7  
PRD_000282 C3  C4  SING N N 8  
PRD_000282 C3  C5  SING N N 9  
PRD_000282 C3  H5  SING N N 10 
PRD_000282 C4  O2  DOUB N N 11 
PRD_000282 C5  C6  SING N N 12 
PRD_000282 C5  H6  SING N N 13 
PRD_000282 C5  H7  SING N N 14 
PRD_000282 C6  O3  DOUB N N 15 
PRD_000282 C6  O4  SING N N 16 
PRD_000282 O4  H8  SING N N 17 
PRD_000282 N2  C7  SING N N 18 
PRD_000282 N2  H9  SING N N 19 
PRD_000282 C7  C8  SING N N 20 
PRD_000282 C7  C9  SING N N 21 
PRD_000282 C7  H10 SING N N 22 
PRD_000282 C8  O5  DOUB N N 23 
PRD_000282 C9  C10 SING N N 24 
PRD_000282 C9  H11 SING N N 25 
PRD_000282 C9  H12 SING N N 26 
PRD_000282 C10 O6  DOUB N N 27 
PRD_000282 C10 N3  SING N N 28 
PRD_000282 N3  H13 SING N N 29 
PRD_000282 N3  H14 SING N N 30 
PRD_000282 N4  C11 SING N N 31 
PRD_000282 N4  H15 SING N N 32 
PRD_000282 C11 C12 SING N N 33 
PRD_000282 C11 C13 SING N N 34 
PRD_000282 C11 H16 SING N N 35 
PRD_000282 C12 O7  DOUB N N 36 
PRD_000282 C13 C14 SING N N 37 
PRD_000282 C13 H17 SING N N 38 
PRD_000282 C13 H18 SING N N 39 
PRD_000282 C14 C15 SING N N 40 
PRD_000282 C14 C16 SING N N 41 
PRD_000282 C14 H19 SING N N 42 
PRD_000282 C15 H20 SING N N 43 
PRD_000282 C15 H21 SING N N 44 
PRD_000282 C15 H22 SING N N 45 
PRD_000282 C16 H23 SING N N 46 
PRD_000282 C16 H24 SING N N 47 
PRD_000282 C16 H25 SING N N 48 
PRD_000282 C17 O8  SING N N 49 
PRD_000282 C17 C18 SING N N 50 
PRD_000282 C17 H26 SING N N 51 
PRD_000282 C17 H27 SING N N 52 
PRD_000282 C18 N5  SING N N 53 
PRD_000282 N5  H28 SING N N 54 
PRD_000282 O8  H29 SING N N 55 
PRD_000282 C19 C18 SING N N 56 
PRD_000282 C18 H30 SING N N 57 
PRD_000282 C19 C20 SING N N 58 
PRD_000282 C19 H31 SING N N 59 
PRD_000282 C19 H32 SING N N 60 
PRD_000282 C20 O10 DOUB N N 61 
PRD_000282 C20 O9  SING N N 62 
PRD_000282 O9  H33 SING N N 63 
PRD_000282 C1  N1  SING N N 64 
PRD_000282 C12 N5  SING N N 65 
PRD_000282 C4  N2  SING N N 66 
PRD_000282 C8  N4  SING N N 67 
# 
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_000282 SMILES           ACDLabs              12.01 "O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CC(=O)N)CC(C)C"                                                                                                                                              
PRD_000282 InChI            InChI                1.03  "InChI=1S/C20H33N5O10/c1-9(2)4-12(18(33)23-11(8-26)5-16(29)30)24-19(34)13(6-15(21)28)25-20(35)14(7-17(31)32)22-10(3)27/h9,11-14,26H,4-8H2,1-3H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)" 
PRD_000282 InChIKey         InChI                1.03  UJXHTAXMQAEXBT-UHFFFAOYSA-N                                                                                                                                                                                       
PRD_000282 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O"                                                                                                                              
PRD_000282 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O"                                                                                                                                  
PRD_000282 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C"                                                                                                                            
PRD_000282 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CC(=O)O)CO)NC(=O)C(CC(=O)N)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_000282 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-leucinamide"                                                                                                                              
PRD_000282 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-acetamido-4-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanylidene-butanoic acid" 
# 
