data_PRDCC_000238
# 
_chem_comp.id                                    PRD_000238 
_chem_comp.name                                  Ac-Asp-Glu-Val-Asp-CMK 
_chem_comp.formula                               "C21 H31 Cl N4 O11" 
_chem_comp.formula_weight                        550.944 
_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_000238 C1  C1  C  0 1 N N N 40.779 14.277 74.942 7.079  -0.978 -0.397 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000238 O1  O1  O  0 1 N N N 39.965 13.595 74.310 6.734  -1.602 0.584  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000238 C2  C2  C  0 1 N N N 40.984 13.946 76.430 8.173  -1.514 -1.284 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000238 N1  N1  N  0 1 N N N 42.887 13.325 73.370 6.481  0.192  -0.696 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_000238 C3  C3  C  0 1 N N S 42.041 13.408 72.188 5.337  0.653  0.094  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_000238 C4  C4  C  0 1 N N N 41.526 12.013 71.842 4.071  0.047  -0.454 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_000238 O2  O2  O  0 1 N N N 42.130 11.018 72.235 4.119  -0.698 -1.410 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_000238 C5  C5  C  0 1 N N N 42.837 14.018 71.036 5.246  2.179  0.018  ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_000238 C6  C6  C  0 1 N N N 43.278 15.441 71.328 6.474  2.787  0.645  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_000238 O3  O3  O  0 1 N N N 42.400 16.324 71.413 7.283  2.080  1.199  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_000238 O4  O4  O  0 1 N N N 44.496 15.676 71.473 6.669  4.114  0.589  ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_000238 N2  N2  N  0 1 N N N 40.384 11.943 71.159 2.885  0.331  0.119  GLU 3 N    polymer 1 1 12 ? ? ? 
PRD_000238 C7  C7  C  0 1 N N S 39.787 10.661 70.777 1.654  -0.258 -0.413 GLU 3 CA   polymer 1 1 13 ? ? ? 
PRD_000238 C8  C8  C  0 1 N N N 39.316 10.716 69.328 0.482  0.622  -0.062 GLU 3 C    polymer 1 1 14 ? ? ? 
PRD_000238 O5  O5  O  0 1 N N N 39.057 11.795 68.801 0.658  1.642  0.571  GLU 3 O    polymer 1 1 15 ? ? ? 
PRD_000238 C9  C9  C  0 1 N N N 38.598 10.327 71.693 1.449  -1.647 0.196  GLU 3 CB   polymer 1 1 16 ? ? ? 
PRD_000238 C10 C10 C  0 1 N N N 38.949 10.289 73.181 2.574  -2.576 -0.263 GLU 3 CG   polymer 1 1 17 ? ? ? 
PRD_000238 C11 C11 C  0 1 N N N 37.791 9.886  74.088 2.372  -3.944 0.336  GLU 3 CD   polymer 1 1 18 ? ? ? 
PRD_000238 O6  O6  O  0 1 N N N 36.620 9.899  73.650 1.425  -4.154 1.057  GLU 3 OE1  polymer 1 1 19 ? ? ? 
PRD_000238 O7  O7  O  0 1 N N N 38.061 9.563  75.264 3.244  -4.929 0.070  GLU 3 OE2  polymer 1 1 20 ? ? ? 
PRD_000238 N3  N3  N  0 1 N N N 39.231 9.557  68.680 -0.761 0.276  -0.451 VAL 4 N    polymer 1 1 21 ? ? ? 
PRD_000238 C12 C12 C  0 1 N N S 38.772 9.491  67.290 -1.900 1.132  -0.109 VAL 4 CA   polymer 1 1 22 ? ? ? 
PRD_000238 C13 C13 C  0 1 N N N 37.321 9.013  67.209 -3.159 0.306  -0.083 VAL 4 C    polymer 1 1 23 ? ? ? 
PRD_000238 O8  O8  O  0 1 N N N 36.842 8.306  68.096 -3.184 -0.780 -0.623 VAL 4 O    polymer 1 1 24 ? ? ? 
PRD_000238 C14 C14 C  0 1 N N N 39.677 8.584  66.416 -2.038 2.239  -1.157 VAL 4 CB   polymer 1 1 25 ? ? ? 
PRD_000238 C15 C15 C  0 1 N N N 41.068 9.191  66.287 -0.814 3.155  -1.095 VAL 4 CG1  polymer 1 1 26 ? ? ? 
PRD_000238 C16 C16 C  0 1 N N N 39.754 7.175  66.989 -2.138 1.613  -2.550 VAL 4 CG2  polymer 1 1 27 ? ? ? 
PRD_000238 N4  N4  N  0 1 N N N 36.625 9.384  66.138 -4.259 0.772  0.541  ASP 5 N    polymer 1 1 28 ? ? ? 
PRD_000238 C17 C17 C  0 1 N N S 35.225 9.002  65.979 -5.448 -0.075 0.663  ASP 5 CA   polymer 1 1 29 ? ? ? 
PRD_000238 C18 C18 C  0 1 N N N 35.039 7.750  65.106 -6.282 0.046  -0.586 ASP 5 C    polymer 1 1 30 ? ? ? 
PRD_000238 O9  O9  O  0 1 N N N 34.227 7.743  64.174 -6.080 0.949  -1.362 ASP 5 O    polymer 1 1 31 ? ? ? 
PRD_000238 C19 C19 C  0 1 N N N 34.427 10.175 65.410 -6.272 0.373  1.872  ASP 5 CB   polymer 1 1 32 ? ? ? 
PRD_000238 C20 C20 C  0 1 N N N 33.871 11.066 66.501 -5.482 0.137  3.134  ASP 5 CG   polymer 1 1 33 ? ? ? 
PRD_000238 O10 O10 O  0 1 N N N 33.685 10.555 67.621 -4.374 -0.341 3.072  ASP 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000238 O11 O11 O  0 1 N N N 33.638 12.269 66.260 -6.010 0.457  4.325  ASP 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000238 C21 C21 C  0 1 N N N 35.830 6.460  65.353 -7.367 -0.961 -0.868 0QE 6 C1   polymer 1 1 36 ? ? ? 
PRD_000238 CL1 CL1 CL 0 0 N Y N ?      ?      ?      -8.179 -0.549 -2.424 0QE 6 CL1  polymer 1 1 37 ? ? ? 
PRD_000238 H1  H1  H  0 1 N N N 40.334 13.104 76.712 8.530  -2.465 -0.888 ACE 1 H1   polymer 1 1 38 ? ? ? 
PRD_000238 H2  H2  H  0 1 N N N 42.035 13.672 76.603 7.784  -1.663 -2.291 ACE 1 H2   polymer 1 1 39 ? ? ? 
PRD_000238 H3  H3  H  0 1 N N N 40.729 14.826 77.040 8.998  -0.801 -1.315 ACE 1 H3   polymer 1 1 40 ? ? ? 
PRD_000238 H4  H4  H  0 1 N N N 43.830 13.044 73.547 6.808  0.729  -1.435 ASP 2 H    polymer 1 1 41 ? ? ? 
PRD_000238 H5  H5  H  0 1 N N N 41.178 14.057 72.399 5.466  0.348  1.133  ASP 2 HA   polymer 1 1 42 ? ? ? 
PRD_000238 H6  H6  H  0 1 N N N 43.730 13.401 70.858 5.181  2.487  -1.026 ASP 2 HB2  polymer 1 1 43 ? ? ? 
PRD_000238 H7  H7  H  0 1 N N N 42.207 14.021 70.134 4.359  2.517  0.553  ASP 2 HB3  polymer 1 1 44 ? ? ? 
PRD_000238 H8  H8  H  0 1 N N N 44.622 16.601 71.650 7.471  4.457  1.006  ASP 2 HD2  polymer 1 1 45 ? ? ? 
PRD_000238 H9  H9  H  0 1 N N N 39.921 12.791 70.900 2.846  0.926  0.884  GLU 3 H    polymer 1 1 46 ? ? ? 
PRD_000238 H10 H10 H  0 1 N N N 40.538 9.863  70.874 1.731  -0.345 -1.497 GLU 3 HA   polymer 1 1 47 ? ? ? 
PRD_000238 H11 H11 H  0 1 N N N 37.820 11.089 71.541 1.460  -1.572 1.283  GLU 3 HB2  polymer 1 1 48 ? ? ? 
PRD_000238 H12 H12 H  0 1 N N N 38.206 9.340  71.405 0.490  -2.049 -0.131 GLU 3 HB3  polymer 1 1 49 ? ? ? 
PRD_000238 H13 H13 H  0 1 N N N 39.766 9.567  73.324 2.563  -2.651 -1.351 GLU 3 HG2  polymer 1 1 50 ? ? ? 
PRD_000238 H14 H14 H  0 1 N N N 39.289 11.291 73.481 3.533  -2.174 0.064  GLU 3 HG3  polymer 1 1 51 ? ? ? 
PRD_000238 H15 H15 H  0 1 N N N 37.259 9.345  75.725 3.073  -5.789 0.477  GLU 3 HE2  polymer 1 1 52 ? ? ? 
PRD_000238 H16 H16 H  0 1 N N N 39.486 8.713  69.152 -0.902 -0.539 -0.957 VAL 4 H    polymer 1 1 53 ? ? ? 
PRD_000238 H17 H17 H  0 1 N N N 38.813 10.504 66.863 -1.738 1.579  0.872  VAL 4 HA   polymer 1 1 54 ? ? ? 
PRD_000238 H18 H18 H  0 1 N N N 39.231 8.525  65.412 -2.938 2.820  -0.955 VAL 4 HB   polymer 1 1 55 ? ? ? 
PRD_000238 H19 H19 H  0 0 N N N 41.698 8.537  65.665 0.066  2.608  -1.431 VAL 4 HG11 polymer 1 1 56 ? ? ? 
PRD_000238 H20 H20 H  0 0 N N N 40.993 10.183 65.817 -0.974 4.018  -1.742 VAL 4 HG12 polymer 1 1 57 ? ? ? 
PRD_000238 H21 H21 H  0 0 N N N 41.518 9.292  67.286 -0.664 3.492  -0.070 VAL 4 HG13 polymer 1 1 58 ? ? ? 
PRD_000238 H22 H22 H  0 0 N N N 40.401 6.554  66.351 -3.010 0.961  -2.593 VAL 4 HG21 polymer 1 1 59 ? ? ? 
PRD_000238 H23 H23 H  0 0 N N N 40.172 7.215  68.006 -2.236 2.402  -3.296 VAL 4 HG22 polymer 1 1 60 ? ? ? 
PRD_000238 H24 H24 H  0 0 N N N 38.745 6.738  67.024 -1.238 1.032  -2.752 VAL 4 HG23 polymer 1 1 61 ? ? ? 
PRD_000238 H25 H25 H  0 1 N N N 37.068 9.934  65.430 -4.264 1.670  0.909  ASP 5 H    polymer 1 1 62 ? ? ? 
PRD_000238 H26 H26 H  0 1 N N N 34.813 8.774  66.973 -5.142 -1.113 0.797  ASP 5 HA   polymer 1 1 63 ? ? ? 
PRD_000238 H27 H27 H  0 1 N N N 35.087 10.773 64.765 -6.503 1.434  1.781  ASP 5 HB2  polymer 1 1 64 ? ? ? 
PRD_000238 H28 H28 H  0 1 N N N 33.591 9.780  64.814 -7.199 -0.198 1.911  ASP 5 HB3  polymer 1 1 65 ? ? ? 
PRD_000238 H29 H29 H  0 1 N N N 33.312 12.692 67.046 -5.466 0.287  5.107  ASP 5 HD2  polymer 1 1 66 ? ? ? 
PRD_000238 H30 H30 H  0 1 N N N 35.511 5.811  66.182 -6.930 -1.957 -0.939 0QE 6 HA   polymer 1 1 67 ? ? ? 
PRD_000238 H31 H31 H  0 1 N N N 36.928 6.518  65.335 -8.099 -0.942 -0.060 0QE 6 HB   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_000238 C1  O1  DOUB N N 1  
PRD_000238 C1  C2  SING N N 2  
PRD_000238 C2  H1  SING N N 3  
PRD_000238 C2  H2  SING N N 4  
PRD_000238 C2  H3  SING N N 5  
PRD_000238 N1  C3  SING N N 6  
PRD_000238 N1  H4  SING N N 7  
PRD_000238 C3  C4  SING N N 8  
PRD_000238 C3  C5  SING N N 9  
PRD_000238 C3  H5  SING N N 10 
PRD_000238 C4  O2  DOUB N N 11 
PRD_000238 C5  C6  SING N N 12 
PRD_000238 C5  H6  SING N N 13 
PRD_000238 C5  H7  SING N N 14 
PRD_000238 C6  O3  DOUB N N 15 
PRD_000238 C6  O4  SING N N 16 
PRD_000238 O4  H8  SING N N 17 
PRD_000238 N2  C7  SING N N 18 
PRD_000238 N2  H9  SING N N 19 
PRD_000238 C7  C8  SING N N 20 
PRD_000238 C7  C9  SING N N 21 
PRD_000238 C7  H10 SING N N 22 
PRD_000238 C8  O5  DOUB N N 23 
PRD_000238 C9  C10 SING N N 24 
PRD_000238 C9  H11 SING N N 25 
PRD_000238 C9  H12 SING N N 26 
PRD_000238 C10 C11 SING N N 27 
PRD_000238 C10 H13 SING N N 28 
PRD_000238 C10 H14 SING N N 29 
PRD_000238 C11 O6  DOUB N N 30 
PRD_000238 C11 O7  SING N N 31 
PRD_000238 O7  H15 SING N N 32 
PRD_000238 N3  C12 SING N N 33 
PRD_000238 N3  H16 SING N N 34 
PRD_000238 C12 C13 SING N N 35 
PRD_000238 C12 C14 SING N N 36 
PRD_000238 C12 H17 SING N N 37 
PRD_000238 C13 O8  DOUB N N 38 
PRD_000238 C14 C15 SING N N 39 
PRD_000238 C14 C16 SING N N 40 
PRD_000238 C14 H18 SING N N 41 
PRD_000238 C15 H19 SING N N 42 
PRD_000238 C15 H20 SING N N 43 
PRD_000238 C15 H21 SING N N 44 
PRD_000238 C16 H22 SING N N 45 
PRD_000238 C16 H23 SING N N 46 
PRD_000238 C16 H24 SING N N 47 
PRD_000238 N4  C17 SING N N 48 
PRD_000238 N4  H25 SING N N 49 
PRD_000238 C17 C18 SING N N 50 
PRD_000238 C17 C19 SING N N 51 
PRD_000238 C17 H26 SING N N 52 
PRD_000238 C18 O9  DOUB N N 53 
PRD_000238 C19 C20 SING N N 54 
PRD_000238 C19 H27 SING N N 55 
PRD_000238 C19 H28 SING N N 56 
PRD_000238 C20 O10 DOUB N N 57 
PRD_000238 C20 O11 SING N N 58 
PRD_000238 O11 H29 SING N N 59 
PRD_000238 C21 CL1 SING N N 60 
PRD_000238 C21 H30 SING N N 61 
PRD_000238 C21 H31 SING N N 62 
PRD_000238 C1  N1  SING N N 63 
PRD_000238 C18 C21 SING N N 64 
PRD_000238 C4  N2  SING N N 65 
PRD_000238 C8  N3  SING N N 66 
PRD_000238 C13 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_000238 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CCl)CC(=O)O)C(C)C)CCC(=O)O)CC(=O)O)C"                                                                                                                                               
PRD_000238 InChI            InChI                1.03  "InChI=1S/C21H31ClN4O11/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/h9,11-13,18H,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)" 
PRD_000238 InChIKey         InChI                1.03  ATNOUPFYBMVFLD-UHFFFAOYSA-N                                                                                                                                                                                              
PRD_000238 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(=O)CCl"                                                                                                                              
PRD_000238 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)C(=O)CCl"                                                                                                                                   
PRD_000238 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C"                                                                                                                             
PRD_000238 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCl)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_000238 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-4-chloro-3-oxobutan-2-yl]-L-valinamide"                                                                                                                              
PRD_000238 "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-oxidanyl-1,4-bis(oxidanylidene)pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
