data_PRDCC_000424
# 
_chem_comp.id                                    PRD_000424 
_chem_comp.name                                  ACE-ALA-ALA-PRO-ALA-7-AMINO-4-METHYLCOUMARINN 
_chem_comp.formula                               "C25 H31 N5 O7" 
_chem_comp.formula_weight                        513.543 
_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_000424 C1  C1  C 0 1 N N N -28.633 29.721 -15.286 10.845  -1.140 0.293  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000424 O1  O1  O 0 1 N N N -27.729 30.548 -15.077 10.700  -2.339 0.185  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000424 N1  N1  N 0 1 N N N -29.688 29.605 -14.478 9.768   -0.339 0.411  ALA 2 N    polymer 1 1 3  ? ? ? 
PRD_000424 C2  C2  C 0 1 N N S -29.992 30.585 -13.438 8.421   -0.917 0.409  ALA 2 CA   polymer 1 1 4  ? ? ? 
PRD_000424 C3  C3  C 0 1 N N N -29.485 30.141 -12.066 7.431   0.119  -0.058 ALA 2 C    polymer 1 1 5  ? ? ? 
PRD_000424 O2  O2  O 0 1 N N N -29.580 30.889 -11.095 7.812   1.230  -0.359 ALA 2 O    polymer 1 1 6  ? ? ? 
PRD_000424 C4  C4  C 0 1 N N N -31.500 30.842 -13.382 8.058   -1.368 1.824  ALA 2 CB   polymer 1 1 7  ? ? ? 
PRD_000424 N2  N2  N 0 1 N N N -28.968 28.919 -11.985 6.122   -0.190 -0.141 ALA 3 N    polymer 1 1 8  ? ? ? 
PRD_000424 C5  C5  C 0 1 N N S -28.421 28.404 -10.729 5.159   0.817  -0.595 ALA 3 CA   polymer 1 1 9  ? ? ? 
PRD_000424 C6  C6  C 0 1 N N N -26.914 28.633 -10.810 3.795   0.491  -0.044 ALA 3 C    polymer 1 1 10 ? ? ? 
PRD_000424 O3  O3  O 0 1 N N N -26.333 28.549 -11.892 3.516   -0.652 0.249  ALA 3 O    polymer 1 1 11 ? ? ? 
PRD_000424 C7  C7  C 0 1 N N N -28.726 26.922 -10.593 5.105   0.819  -2.124 ALA 3 CB   polymer 1 1 12 ? ? ? 
PRD_000424 N3  N3  N 0 1 N N N -26.249 28.876 -9.668  2.884   1.471  0.123  PRO 4 N    polymer 1 1 13 ? ? ? 
PRD_000424 C8  C8  C 0 1 N N S -26.759 28.950 -8.294  1.558   1.312  0.737  PRO 4 CA   polymer 1 1 14 ? ? ? 
PRD_000424 C9  C9  C 0 1 N N N -27.589 30.179 -7.938  0.751   0.302  -0.038 PRO 4 C    polymer 1 1 15 ? ? ? 
PRD_000424 O4  O4  O 0 1 N N N -27.270 31.302 -8.331  1.231   -0.238 -1.012 PRO 4 O    polymer 1 1 16 ? ? ? 
PRD_000424 C10 C10 C 0 1 N N N -25.488 28.863 -7.465  0.862   2.689  0.687  PRO 4 CB   polymer 1 1 17 ? ? ? 
PRD_000424 C11 C11 C 0 1 N N N -24.530 29.660 -8.293  1.611   3.415  -0.461 PRO 4 CG   polymer 1 1 18 ? ? ? 
PRD_000424 C12 C12 C 0 1 N N N -24.795 29.124 -9.689  3.055   2.880  -0.275 PRO 4 CD   polymer 1 1 19 ? ? ? 
PRD_000424 N4  N4  N 0 1 N N N -28.648 29.949 -7.166  -0.503  -0.000 0.351  ALA 5 N    polymer 1 1 20 ? ? ? 
PRD_000424 C13 C13 C 0 1 N N S -29.542 31.017 -6.734  -1.287  -0.982 -0.403 ALA 5 CA   polymer 1 1 21 ? ? ? 
PRD_000424 C14 C14 C 0 1 N N N -28.841 31.956 -5.761  -2.756  -0.715 -0.198 ALA 5 C    polymer 1 1 22 ? ? ? 
PRD_000424 O5  O5  O 0 1 N N N -28.013 31.515 -4.959  -3.113  0.204  0.507  ALA 5 O    polymer 1 1 23 ? ? ? 
PRD_000424 C15 C15 C 0 1 N N N -30.785 30.418 -6.077  -0.951  -2.391 0.091  ALA 5 CB   polymer 1 1 24 ? ? ? 
PRD_000424 N5  N5  N 0 1 N N N -29.202 33.239 -5.840  -3.673  -1.499 -0.799 MCM 6 N    polymer 1 1 25 ? ? ? 
PRD_000424 C16 C16 C 0 1 Y N N -28.684 34.272 -5.042  -5.031  -1.312 -0.536 MCM 6 CA   polymer 1 1 26 ? ? ? 
PRD_000424 C17 C17 C 0 1 Y N N -27.791 34.072 -3.964  -5.519  -0.033 -0.319 MCM 6 C2   polymer 1 1 27 ? ? ? 
PRD_000424 C18 C18 C 0 1 Y N N -27.313 35.155 -3.216  -6.868  0.154  -0.058 MCM 6 C3   polymer 1 1 28 ? ? ? 
PRD_000424 C19 C19 C 0 1 Y N N -25.929 35.987 -1.391  -8.668  1.589  0.410  MCM 6 C4   polymer 1 1 29 ? ? ? 
PRD_000424 C20 C20 C 0 1 Y N N -26.329 37.305 -1.693  -9.582  0.517  0.466  MCM 6 C5   polymer 1 1 30 ? ? ? 
PRD_000424 C21 C21 C 0 1 Y N N -27.222 37.573 -2.754  -9.148  -0.753 0.260  MCM 6 C6   polymer 1 1 31 ? ? ? 
PRD_000424 C22 C22 C 0 1 Y N N -27.728 36.483 -3.537  -7.725  -0.961 -0.016 MCM 6 C7   polymer 1 1 32 ? ? ? 
PRD_000424 C23 C23 C 0 1 Y N N -28.632 36.694 -4.624  -7.215  -2.246 -0.238 MCM 6 C8   polymer 1 1 33 ? ? ? 
PRD_000424 C24 C24 C 0 1 Y N N -29.099 35.584 -5.365  -5.887  -2.413 -0.500 MCM 6 C9   polymer 1 1 34 ? ? ? 
PRD_000424 C25 C25 C 0 1 N N N -27.589 38.897 -3.015  -10.104 -1.916 0.315  MCM 6 C10  polymer 1 1 35 ? ? ? 
PRD_000424 O6  O6  O 0 1 Y N N -26.435 34.932 -2.166  -7.365  1.391  0.156  MCM 6 O1   polymer 1 1 36 ? ? ? 
PRD_000424 O7  O7  O 0 1 N N N -25.064 35.729 -0.367  -9.071  2.724  0.596  MCM 6 O2   polymer 1 1 37 ? ? ? 
PRD_000424 H1  H1  H 0 1 N N N -28.562 29.076 -16.149 11.838  -0.715 0.299  ACE 1 H    polymer 1 1 38 ? ? ? 
PRD_000424 H2  H2  H 0 1 N N N -30.294 28.817 -14.588 9.884   0.620  0.498  ALA 2 H    polymer 1 1 39 ? ? ? 
PRD_000424 H3  H3  H 0 1 N N N -29.497 31.534 -13.691 8.395   -1.774 -0.264 ALA 2 HA   polymer 1 1 40 ? ? ? 
PRD_000424 H4  H4  H 0 1 N N N -31.718 31.581 -12.596 8.084   -0.511 2.497  ALA 2 HB1  polymer 1 1 41 ? ? ? 
PRD_000424 H5  H5  H 0 1 N N N -31.842 31.228 -14.353 7.056   -1.798 1.823  ALA 2 HB2  polymer 1 1 42 ? ? ? 
PRD_000424 H6  H6  H 0 1 N N N -32.024 29.902 -13.156 8.774   -2.118 2.162  ALA 2 HB3  polymer 1 1 43 ? ? ? 
PRD_000424 H7  H7  H 0 1 N N N -28.953 28.339 -12.800 5.817   -1.079 0.100  ALA 3 H    polymer 1 1 44 ? ? ? 
PRD_000424 H8  H8  H 0 1 N N N -28.836 28.952 -9.870  5.468   1.801  -0.241 ALA 3 HA   polymer 1 1 45 ? ? ? 
PRD_000424 H9  H9  H 0 1 N N N -28.310 26.547 -9.646  6.109   0.966  -2.523 ALA 3 HB1  polymer 1 1 46 ? ? ? 
PRD_000424 H10 H10 H 0 1 N N N -29.815 26.770 -10.601 4.712   -0.135 -2.474 ALA 3 HB2  polymer 1 1 47 ? ? ? 
PRD_000424 H11 H11 H 0 1 N N N -28.273 26.376 -11.434 4.457   1.626  -2.464 ALA 3 HB3  polymer 1 1 48 ? ? ? 
PRD_000424 H12 H12 H 0 1 N N N -27.365 28.055 -8.090  1.665   0.985  1.771  PRO 4 HA   polymer 1 1 49 ? ? ? 
PRD_000424 H13 H13 H 0 1 N N N -25.627 29.311 -6.470  -0.196  2.578  0.449  PRO 4 HB2  polymer 1 1 50 ? ? ? 
PRD_000424 H14 H14 H 0 1 N N N -25.152 27.821 -7.354  0.992   3.221  1.630  PRO 4 HB3  polymer 1 1 51 ? ? ? 
PRD_000424 H15 H15 H 0 1 N N N -24.748 30.736 -8.230  1.207   3.131  -1.432 PRO 4 HG2  polymer 1 1 52 ? ? ? 
PRD_000424 H16 H16 H 0 1 N N N -23.489 29.478 -7.986  1.577   4.497  -0.327 PRO 4 HG3  polymer 1 1 53 ? ? ? 
PRD_000424 H17 H17 H 0 1 N N N -24.236 28.194 -9.870  3.570   3.436  0.508  PRO 4 HD2  polymer 1 1 54 ? ? ? 
PRD_000424 H18 H18 H 0 1 N N N -24.530 29.866 -10.456 3.607   2.945  -1.213 PRO 4 HD3  polymer 1 1 55 ? ? ? 
PRD_000424 H19 H19 H 0 1 N N N -28.837 29.012 -6.872  -0.887  0.432  1.130  ALA 5 H    polymer 1 1 56 ? ? ? 
PRD_000424 H20 H20 H 0 1 N N N -29.861 31.600 -7.611  -1.047  -0.902 -1.463 ALA 5 HA   polymer 1 1 57 ? ? ? 
PRD_000424 H21 H21 H 0 1 N N N -31.456 31.228 -5.753  0.112   -2.584 -0.056 ALA 5 HB1  polymer 1 1 58 ? ? ? 
PRD_000424 H22 H22 H 0 1 N N N -31.309 29.776 -6.800  -1.191  -2.471 1.152  ALA 5 HB2  polymer 1 1 59 ? ? ? 
PRD_000424 H23 H23 H 0 1 N N N -30.486 29.819 -5.204  -1.534  -3.121 -0.469 ALA 5 HB3  polymer 1 1 60 ? ? ? 
PRD_000424 H24 H24 H 0 1 N N N -29.894 33.483 -6.519  -3.390  -2.193 -1.415 MCM 6 HN2  polymer 1 1 61 ? ? ? 
PRD_000424 H25 H25 H 0 1 N N N -27.473 33.070 -3.714  -4.852  0.816  -0.354 MCM 6 H2   polymer 1 1 62 ? ? ? 
PRD_000424 H26 H26 H 0 1 N N N -25.946 38.124 -1.103  -10.626 0.706  0.672  MCM 6 H5   polymer 1 1 63 ? ? ? 
PRD_000424 H27 H27 H 0 1 N N N -28.956 37.693 -4.877  -7.872  -3.103 -0.207 MCM 6 H8   polymer 1 1 64 ? ? ? 
PRD_000424 H28 H28 H 0 1 N N N -29.781 35.741 -6.188  -5.494  -3.404 -0.675 MCM 6 H9   polymer 1 1 65 ? ? ? 
PRD_000424 H29 H29 H 0 0 N N N -28.284 38.924 -3.867  -11.108 -1.552 0.533  MCM 6 H101 polymer 1 1 66 ? ? ? 
PRD_000424 H30 H30 H 0 0 N N N -28.080 39.323 -2.128  -10.105 -2.432 -0.645 MCM 6 H102 polymer 1 1 67 ? ? ? 
PRD_000424 H31 H31 H 0 0 N N N -26.691 39.486 -3.255  -9.791  -2.607 1.099  MCM 6 H103 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_000424 C1  O1  DOUB N N 1  
PRD_000424 C1  H1  SING N N 2  
PRD_000424 N1  C2  SING N N 3  
PRD_000424 N1  H2  SING N N 4  
PRD_000424 C2  C3  SING N N 5  
PRD_000424 C2  C4  SING N N 6  
PRD_000424 C2  H3  SING N N 7  
PRD_000424 C3  O2  DOUB N N 8  
PRD_000424 C4  H4  SING N N 9  
PRD_000424 C4  H5  SING N N 10 
PRD_000424 C4  H6  SING N N 11 
PRD_000424 N2  C5  SING N N 12 
PRD_000424 N2  H7  SING N N 13 
PRD_000424 C5  C6  SING N N 14 
PRD_000424 C5  C7  SING N N 15 
PRD_000424 C5  H8  SING N N 16 
PRD_000424 C6  O3  DOUB N N 17 
PRD_000424 C7  H9  SING N N 18 
PRD_000424 C7  H10 SING N N 19 
PRD_000424 C7  H11 SING N N 20 
PRD_000424 N3  C8  SING N N 21 
PRD_000424 N3  C12 SING N N 22 
PRD_000424 C8  C9  SING N N 23 
PRD_000424 C8  C10 SING N N 24 
PRD_000424 C8  H12 SING N N 25 
PRD_000424 C9  O4  DOUB N N 26 
PRD_000424 C10 C11 SING N N 27 
PRD_000424 C10 H13 SING N N 28 
PRD_000424 C10 H14 SING N N 29 
PRD_000424 C11 C12 SING N N 30 
PRD_000424 C11 H15 SING N N 31 
PRD_000424 C11 H16 SING N N 32 
PRD_000424 C12 H17 SING N N 33 
PRD_000424 C12 H18 SING N N 34 
PRD_000424 N4  C13 SING N N 35 
PRD_000424 N4  H19 SING N N 36 
PRD_000424 C13 C14 SING N N 37 
PRD_000424 C13 C15 SING N N 38 
PRD_000424 C13 H20 SING N N 39 
PRD_000424 C14 O5  DOUB N N 40 
PRD_000424 C15 H21 SING N N 41 
PRD_000424 C15 H22 SING N N 42 
PRD_000424 C15 H23 SING N N 43 
PRD_000424 N5  C16 SING N N 44 
PRD_000424 N5  H24 SING N N 45 
PRD_000424 C16 C17 DOUB Y N 46 
PRD_000424 C16 C24 SING Y N 47 
PRD_000424 C17 C18 SING Y N 48 
PRD_000424 C17 H25 SING N N 49 
PRD_000424 C18 C22 DOUB Y N 50 
PRD_000424 C18 O6  SING Y N 51 
PRD_000424 C19 C20 SING Y N 52 
PRD_000424 C19 O6  SING Y N 53 
PRD_000424 C19 O7  DOUB N N 54 
PRD_000424 C20 C21 DOUB Y N 55 
PRD_000424 C20 H26 SING N N 56 
PRD_000424 C21 C22 SING Y N 57 
PRD_000424 C21 C25 SING N N 58 
PRD_000424 C22 C23 SING Y N 59 
PRD_000424 C23 C24 DOUB Y N 60 
PRD_000424 C23 H27 SING N N 61 
PRD_000424 C24 H28 SING N N 62 
PRD_000424 C25 H29 SING N N 63 
PRD_000424 C25 H30 SING N N 64 
PRD_000424 C25 H31 SING N N 65 
PRD_000424 C1  N1  SING N N 66 
PRD_000424 C14 N5  SING N N 67 
PRD_000424 C3  N2  SING N N 68 
PRD_000424 C6  N3  SING N N 69 
PRD_000424 C9  N4  SING N N 70 
# 
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_000424 SMILES           ACDLabs              12.01 "O=CNC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc3ccc2c(OC(=O)C=C2C)c3)C)C)C"                                                                                                                                                               
PRD_000424 InChI            InChI                1.03  "InChI=1S/C25H31N5O7/c1-13-10-21(32)37-20-11-17(7-8-18(13)20)29-23(34)15(3)27-24(35)19-6-5-9-30(19)25(36)16(4)28-22(33)14(2)26-12-31/h7-8,10-12,14-16,19H,5-6,9H2,1-4H3,(H,26,31)(H,27,35)(H,28,33)(H,29,34)/t14?,15-,16?,19+/m1/s1" 
PRD_000424 InChIKey         InChI                1.03  YBGYCPBVMBYCPY-DXCLHELWSA-N                                                                                                                                                                                                          
PRD_000424 SMILES_CANONICAL CACTVS               3.370 "C[C@H](NC=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc2ccc3C(=CC(=O)Oc3c2)C"                                                                                                                                             
PRD_000424 SMILES           CACTVS               3.370 "C[CH](NC=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C)C(=O)Nc2ccc3C(=CC(=O)Oc3c2)C"                                                                                                                                                   
PRD_000424 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Oc2c1ccc(c2)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC=O"                                                                                                                                              
PRD_000424 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Oc2c1ccc(c2)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC=O"                                                                                                                                                               
# 
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_000424 "SYSTEMATIC NAME" ACDLabs              12.01 "N-formyl-L-alanyl-L-alanyl-L-prolyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-alaninamide"                                                                                       
PRD_000424 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(2S)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]-N-[(2S)-1-[(4-methyl-2-oxidanylidene-chromen-7-yl)amino]-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide" 
# 
