data_PRDCC_002373
# 
_chem_comp.id                                    PRD_002373 
_chem_comp.name                                  ACE-VAL-ARG-MET-B2A 
_chem_comp.formula                               "C20 H41 B N7 O6 S" 
_chem_comp.formula_weight                        518.459 
_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_002373 C1  C1  C 0 1 N N N 3.772  18.310 -0.812  3.918  4.035  1.238  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_002373 O1  O1  O 0 1 N N N 2.973  19.168 -1.190  4.292  4.555  0.208  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_002373 C2  C2  C 0 1 N N N 3.835  17.912 0.662   3.942  4.814  2.527  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_002373 N1  N1  N 0 1 N N N 4.608  17.655 -1.630  3.477  2.761  1.228  VAL 2 N    polymer 1 1 4  ? ? ? 
PRD_002373 C3  C3  C 0 1 N N S 4.744  17.968 -3.042  3.448  2.005  -0.027 VAL 2 CA   polymer 1 1 5  ? ? ? 
PRD_002373 C4  C4  C 0 1 N N N 3.500  17.533 -3.803  2.408  0.919  0.065  VAL 2 C    polymer 1 1 6  ? ? ? 
PRD_002373 O2  O2  O 0 1 N N N 2.976  16.438 -3.601  2.039  0.523  1.150  VAL 2 O    polymer 1 1 7  ? ? ? 
PRD_002373 C5  C5  C 0 1 N N N 5.974  17.306 -3.677  4.821  1.377  -0.275 VAL 2 CB   polymer 1 1 8  ? ? ? 
PRD_002373 C6  C6  C 0 1 N N N 6.091  17.693 -5.142  5.856  2.482  -0.493 VAL 2 CG1  polymer 1 1 9  ? ? ? 
PRD_002373 C7  C7  C 0 1 N N N 7.243  17.667 -2.939  5.223  0.534  0.937  VAL 2 CG2  polymer 1 1 10 ? ? ? 
PRD_002373 N2  N2  N 0 1 N N N 3.091  18.389 -4.735  1.887  0.389  -1.059 ARG 3 N    polymer 1 1 11 ? ? ? 
PRD_002373 C8  C8  C 0 1 N N S 1.948  18.089 -5.571  0.801  -0.591 -0.972 ARG 3 CA   polymer 1 1 12 ? ? ? 
PRD_002373 C9  C9  C 0 1 N N N 2.462  17.799 -6.965  -0.384 0.033  -0.281 ARG 3 C    polymer 1 1 13 ? ? ? 
PRD_002373 O3  O3  O 0 1 N N N 3.447  18.390 -7.399  -0.233 1.017  0.412  ARG 3 O    polymer 1 1 14 ? ? ? 
PRD_002373 C10 C10 C 0 1 N N N 0.917  19.213 -5.482  1.275  -1.808 -0.174 ARG 3 CB   polymer 1 1 15 ? ? ? 
PRD_002373 C11 C11 C 0 1 N N N 0.181  19.219 -4.150  2.397  -2.513 -0.938 ARG 3 CG   polymer 1 1 16 ? ? ? 
PRD_002373 C12 C12 C 0 1 N N N 0.090  20.596 -3.544  2.870  -3.730 -0.140 ARG 3 CD   polymer 1 1 17 ? ? ? 
PRD_002373 N3  N3  N 0 1 N N N -0.970 20.776 -2.562  3.944  -4.406 -0.872 ARG 3 NE   polymer 1 1 18 ? ? ? 
PRD_002373 C13 C13 C 0 1 N N N -2.126 20.104 -2.510  4.528  -5.527 -0.349 ARG 3 CZ   polymer 1 1 19 ? ? ? 
PRD_002373 N4  N4  N 0 1 N N N -2.433 19.173 -3.407  4.119  -6.004 0.826  ARG 3 NH1  polymer 1 1 20 ? ? ? 
PRD_002373 N5  N5  N 1 1 N N N -2.981 20.380 -1.540  5.504  -6.142 -1.014 ARG 3 NH2  polymer 1 1 21 ? ? ? 
PRD_002373 N6  N6  N 0 1 N N N 1.854  16.838 -7.579  -1.612 -0.503 -0.433 MET 4 N    polymer 1 1 22 ? ? ? 
PRD_002373 C14 C14 C 0 1 N N S 2.352  16.210 -8.802  -2.764 0.104  0.239  MET 4 CA   polymer 1 1 23 ? ? ? 
PRD_002373 C15 C15 C 0 1 N N N 1.606  16.736 -9.950  -3.834 -0.938 0.439  MET 4 C    polymer 1 1 24 ? ? ? 
PRD_002373 O4  O4  O 0 1 N N N 0.409  16.973 -9.693  -3.653 -2.075 0.057  MET 4 O    polymer 1 1 25 ? ? ? 
PRD_002373 C16 C16 C 0 1 N N N 2.517  14.687 -8.697  -3.314 1.242  -0.622 MET 4 CB   polymer 1 1 26 ? ? ? 
PRD_002373 C17 C17 C 0 1 N N N 3.611  14.208 -7.767  -2.271 2.357  -0.721 MET 4 CG   polymer 1 1 27 ? ? ? 
PRD_002373 S1  S1  S 0 1 N N N 3.225  12.715 -6.813  -2.924 3.707  -1.741 MET 4 SD   polymer 1 1 28 ? ? ? 
PRD_002373 C18 C18 C 0 1 N N N 3.038  13.391 -5.149  -1.567 4.912  -1.741 MET 4 CE   polymer 1 1 29 ? ? ? 
PRD_002373 N7  N7  N 0 1 N N N 2.114  17.189 -11.099 -4.993 -0.606 1.041  B2A 5 N    polymer 1 1 30 ? ? ? 
PRD_002373 C19 C19 C 0 1 N N R 1.117  17.744 -11.975 -6.034 -1.619 1.235  B2A 5 CA   polymer 1 1 31 ? ? ? 
PRD_002373 C20 C20 C 0 1 N N N 1.651  19.106 -12.241 -6.589 -1.514 2.657  B2A 5 CB   polymer 1 1 32 ? ? ? 
PRD_002373 B1  B1  B 0 1 N N N 1.229  16.835 -13.263 -7.193 -1.383 0.203  B2A 5 B    polymer 1 1 33 ? ? ? 
PRD_002373 O5  O5  O 0 1 N N N 2.601  16.492 -13.568 -7.958 -2.482 -0.269 B2A 5 O1   polymer 1 1 34 ? ? ? 
PRD_002373 O6  O6  O 0 1 N N N 0.575  15.873 -12.426 -7.476 -0.070 -0.259 B2A 5 O2   polymer 1 1 35 ? ? ? 
PRD_002373 H1  H1  H 0 1 N N N 3.096  18.495 1.232   4.322  5.818  2.338  ACE 1 H1   polymer 1 1 36 ? ? ? 
PRD_002373 H2  H2  H 0 1 N N N 3.612  16.840 0.762   2.932  4.879  2.931  ACE 1 H2   polymer 1 1 37 ? ? ? 
PRD_002373 H3  H3  H 0 1 N N N 4.843  18.115 1.054   4.589  4.310  3.245  ACE 1 H3   polymer 1 1 38 ? ? ? 
PRD_002373 H4  H4  H 0 1 N N N 5.164  16.916 -1.250  3.178  2.345  2.052  VAL 2 H    polymer 1 1 39 ? ? ? 
PRD_002373 H5  H5  H 0 1 N N N 4.850  19.057 -3.157  3.202  2.676  -0.850 VAL 2 HA   polymer 1 1 40 ? ? ? 
PRD_002373 H6  H6  H 0 1 N N N 5.840  16.216 -3.620  4.775  0.742  -1.160 VAL 2 HB   polymer 1 1 41 ? ? ? 
PRD_002373 H7  H7  H 0 0 N N N 6.977  17.210 -5.580  5.902  3.117  0.392  VAL 2 HG11 polymer 1 1 42 ? ? ? 
PRD_002373 H8  H8  H 0 0 N N N 5.190  17.364 -5.681  6.834  2.034  -0.670 VAL 2 HG12 polymer 1 1 43 ? ? ? 
PRD_002373 H9  H9  H 0 0 N N N 6.190  18.785 -5.226  5.570  3.082  -1.357 VAL 2 HG13 polymer 1 1 44 ? ? ? 
PRD_002373 H10 H10 H 0 0 N N N 8.101  17.176 -3.421  5.171  1.146  1.838  VAL 2 HG21 polymer 1 1 45 ? ? ? 
PRD_002373 H11 H11 H 0 0 N N N 7.384  18.758 -2.964  4.542  -0.312 1.033  VAL 2 HG22 polymer 1 1 46 ? ? ? 
PRD_002373 H12 H12 H 0 0 N N N 7.168  17.331 -1.894  6.241  0.168  0.804  VAL 2 HG23 polymer 1 1 47 ? ? ? 
PRD_002373 H13 H13 H 0 1 N N N 3.580  19.252 -4.860  2.231  0.655  -1.926 ARG 3 H    polymer 1 1 48 ? ? ? 
PRD_002373 H14 H14 H 0 1 N N N 1.471  17.172 -5.194  0.513  -0.905 -1.975 ARG 3 HA   polymer 1 1 49 ? ? ? 
PRD_002373 H15 H15 H 0 1 N N N 1.433  20.177 -5.605  1.646  -1.482 0.798  ARG 3 HB2  polymer 1 1 50 ? ? ? 
PRD_002373 H16 H16 H 0 1 N N N 0.183  19.084 -6.291  0.442  -2.496 -0.033 ARG 3 HB3  polymer 1 1 51 ? ? ? 
PRD_002373 H17 H17 H 0 1 N N N -0.838 18.836 -4.309  2.025  -2.839 -1.910 ARG 3 HG2  polymer 1 1 52 ? ? ? 
PRD_002373 H18 H18 H 0 1 N N N 0.715  18.560 -3.449  3.229  -1.825 -1.079 ARG 3 HG3  polymer 1 1 53 ? ? ? 
PRD_002373 H19 H19 H 0 1 N N N 1.049  20.815 -3.052  3.241  -3.405 0.832  ARG 3 HD2  polymer 1 1 54 ? ? ? 
PRD_002373 H20 H20 H 0 1 N N N -0.077 21.316 -4.359  2.037  -4.419 0.001  ARG 3 HD3  polymer 1 1 55 ? ? ? 
PRD_002373 H21 H21 H 0 1 N N N -0.819 21.470 -1.858  4.242  -4.058 -1.727 ARG 3 HE   polymer 1 1 56 ? ? ? 
PRD_002373 H22 H22 H 0 0 N N N -3.305 18.687 -3.345  3.408  -5.557 1.310  ARG 3 HH11 polymer 1 1 57 ? ? ? 
PRD_002373 H23 H23 H 0 0 N N N -1.792 18.958 -4.144  4.533  -6.800 1.196  ARG 3 HH12 polymer 1 1 58 ? ? ? 
PRD_002373 H24 H24 H 0 0 N N N -3.851 19.890 -1.486  5.918  -6.937 -0.643 ARG 3 HH21 polymer 1 1 59 ? ? ? 
PRD_002373 H25 H25 H 0 0 N N N -2.758 21.079 -0.861  5.802  -5.794 -1.869 ARG 3 HH22 polymer 1 1 60 ? ? ? 
PRD_002373 H26 H26 H 0 1 N N N 0.993  16.504 -7.195  -1.732 -1.290 -0.987 MET 4 H    polymer 1 1 61 ? ? ? 
PRD_002373 H27 H27 H 0 1 N N N 3.377  16.590 -8.926  -2.454 0.497  1.207  MET 4 HA   polymer 1 1 62 ? ? ? 
PRD_002373 H28 H28 H 0 1 N N N 1.564  14.267 -8.342  -3.541 0.867  -1.619 MET 4 HB2  polymer 1 1 63 ? ? ? 
PRD_002373 H29 H29 H 0 1 N N N 2.736  14.301 -9.703  -4.223 1.635  -0.166 MET 4 HB3  polymer 1 1 64 ? ? ? 
PRD_002373 H30 H30 H 0 1 N N N 4.505  14.001 -8.373  -2.044 2.733  0.277  MET 4 HG2  polymer 1 1 65 ? ? ? 
PRD_002373 H31 H31 H 0 1 N N N 3.830  15.018 -7.056  -1.362 1.964  -1.177 MET 4 HG3  polymer 1 1 66 ? ? ? 
PRD_002373 H32 H32 H 0 1 N N N 2.797  12.579 -4.448  -1.358 5.223  -0.717 MET 4 HE1  polymer 1 1 67 ? ? ? 
PRD_002373 H33 H33 H 0 1 N N N 3.978  13.873 -4.842  -0.676 4.455  -2.171 MET 4 HE2  polymer 1 1 68 ? ? ? 
PRD_002373 H34 H34 H 0 1 N N N 2.226  14.133 -5.144  -1.853 5.781  -2.334 MET 4 HE3  polymer 1 1 69 ? ? ? 
PRD_002373 H35 H35 H 0 1 N N N 3.087  17.147 -11.327 -5.138 0.303  1.346  B2A 5 H    polymer 1 1 70 ? ? ? 
PRD_002373 H36 H36 H 0 1 N N N 0.099  17.746 -11.559 -5.609 -2.611 1.083  B2A 5 HA   polymer 1 1 71 ? ? ? 
PRD_002373 H37 H37 H 0 1 N N N 0.966  19.644 -12.912 -5.784 -1.678 3.374  B2A 5 HB1  polymer 1 1 72 ? ? ? 
PRD_002373 H38 H38 H 0 1 N N N 1.742  19.656 -11.293 -7.014 -0.522 2.809  B2A 5 HB2  polymer 1 1 73 ? ? ? 
PRD_002373 H39 H39 H 0 1 N N N 2.641  19.026 -12.715 -7.363 -2.267 2.802  B2A 5 HB3  polymer 1 1 74 ? ? ? 
PRD_002373 H40 H40 H 0 1 N N N 2.626  15.947 -14.346 -8.648 -2.238 -0.901 B2A 5 HO1  polymer 1 1 75 ? ? ? 
PRD_002373 H41 H41 H 0 1 N N N 0.513  16.213 -11.541 -8.206 -0.025 -0.892 B2A 5 HO2  polymer 1 1 76 ? ? ? 
# 
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_002373 C1  O1  DOUB N N 1  
PRD_002373 C1  C2  SING N N 2  
PRD_002373 C2  H1  SING N N 3  
PRD_002373 C2  H2  SING N N 4  
PRD_002373 C2  H3  SING N N 5  
PRD_002373 N1  C3  SING N N 6  
PRD_002373 N1  H4  SING N N 7  
PRD_002373 C3  C4  SING N N 8  
PRD_002373 C3  C5  SING N N 9  
PRD_002373 C3  H5  SING N N 10 
PRD_002373 C4  O2  DOUB N N 11 
PRD_002373 C5  C6  SING N N 12 
PRD_002373 C5  C7  SING N N 13 
PRD_002373 C5  H6  SING N N 14 
PRD_002373 C6  H7  SING N N 15 
PRD_002373 C6  H8  SING N N 16 
PRD_002373 C6  H9  SING N N 17 
PRD_002373 C7  H10 SING N N 18 
PRD_002373 C7  H11 SING N N 19 
PRD_002373 C7  H12 SING N N 20 
PRD_002373 N2  C8  SING N N 21 
PRD_002373 N2  H13 SING N N 22 
PRD_002373 C8  C9  SING N N 23 
PRD_002373 C8  C10 SING N N 24 
PRD_002373 C8  H14 SING N N 25 
PRD_002373 C9  O3  DOUB N N 26 
PRD_002373 C10 C11 SING N N 27 
PRD_002373 C10 H15 SING N N 28 
PRD_002373 C10 H16 SING N N 29 
PRD_002373 C11 C12 SING N N 30 
PRD_002373 C11 H17 SING N N 31 
PRD_002373 C11 H18 SING N N 32 
PRD_002373 C12 N3  SING N N 33 
PRD_002373 C12 H19 SING N N 34 
PRD_002373 C12 H20 SING N N 35 
PRD_002373 N3  C13 SING N N 36 
PRD_002373 N3  H21 SING N N 37 
PRD_002373 C13 N4  SING N N 38 
PRD_002373 C13 N5  DOUB N N 39 
PRD_002373 N4  H22 SING N N 40 
PRD_002373 N4  H23 SING N N 41 
PRD_002373 N5  H24 SING N N 42 
PRD_002373 N5  H25 SING N N 43 
PRD_002373 N6  C14 SING N N 44 
PRD_002373 N6  H26 SING N N 45 
PRD_002373 C14 C15 SING N N 46 
PRD_002373 C14 C16 SING N N 47 
PRD_002373 C14 H27 SING N N 48 
PRD_002373 C15 O4  DOUB N N 49 
PRD_002373 C16 C17 SING N N 50 
PRD_002373 C16 H28 SING N N 51 
PRD_002373 C16 H29 SING N N 52 
PRD_002373 C17 S1  SING N N 53 
PRD_002373 C17 H30 SING N N 54 
PRD_002373 C17 H31 SING N N 55 
PRD_002373 S1  C18 SING N N 56 
PRD_002373 C18 H32 SING N N 57 
PRD_002373 C18 H33 SING N N 58 
PRD_002373 C18 H34 SING N N 59 
PRD_002373 N7  C19 SING N N 60 
PRD_002373 N7  H35 SING N N 61 
PRD_002373 C19 C20 SING N N 62 
PRD_002373 C19 B1  SING N N 63 
PRD_002373 C19 H36 SING N N 64 
PRD_002373 C20 H37 SING N N 65 
PRD_002373 C20 H38 SING N N 66 
PRD_002373 C20 H39 SING N N 67 
PRD_002373 B1  O5  SING N N 68 
PRD_002373 B1  O6  SING N N 69 
PRD_002373 O5  H40 SING N N 70 
PRD_002373 O6  H41 SING N N 71 
PRD_002373 C1  N1  SING N N 72 
PRD_002373 C4  N2  SING N N 73 
PRD_002373 C9  N6  SING N N 74 
PRD_002373 C15 N7  SING N N 75 
# 
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_002373 InChI            InChI                1.06  "InChI=1S/C20H40BN7O6S/c1-11(2)16(26-13(4)29)19(32)28-14(7-6-9-24-20(22)23)18(31)27-15(8-10-35-5)17(30)25-12(3)21(33)34/h11-12,14-16,33-34H,6-10H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H,28,32)(H4,22,23,24)/p+1/t12-,14-,15-,16-/m0/s1" 
PRD_002373 InChIKey         InChI                1.06  QVHDUUYDJLWIFG-TUUVXOQKSA-O                                                                                                                                                                                                            
PRD_002373 SMILES_CANONICAL CACTVS               3.385 "CSCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)B(O)O"                                                                                                                                                
PRD_002373 SMILES           CACTVS               3.385 "CSCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(C)=O)C(C)C)C(=O)N[CH](C)B(O)O"                                                                                                                                                      
PRD_002373 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B([C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](C(C)C)NC(=O)C)(O)O"                                                                                                                                                
PRD_002373 SMILES           "OpenEye OEToolkits" 2.0.7 "B(C(C)NC(=O)C(CCSC)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C)(O)O"                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002373 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[[[(4~{S})-4-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2~{S})-1-[[(1~{R})-1-(dihydroxyboranyl)ethyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
# 
