data_PRDCC_002162
# 
_chem_comp.id                                    PRD_002162 
_chem_comp.name                                  "N-[(4-carbamimidamidobutyl)carbamoyl]-L-seryl-N-[(2S)-5-{[amino(iminio)methyl]amino}-1-oxopentan-2-yl]-L-valinamide" 
_chem_comp.formula                               "C20 H41 N10 O5" 
_chem_comp.formula_weight                        501.604 
_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_002162 C1  C1  C 0 1 N N N -21.699 18.333 -8.386  -5.945  0.412  0.508  AG2 1 CA   polymer 1 1 1  ? ? ? 
PRD_002162 C2  C2  C 0 1 N N N -22.650 18.400 -9.539  -6.922  -0.612 -0.071 AG2 1 CB   polymer 1 1 2  ? ? ? 
PRD_002162 C3  C3  C 0 1 N N N -22.059 19.124 -10.733 -8.358  -0.165 0.213  AG2 1 CG   polymer 1 1 3  ? ? ? 
PRD_002162 C4  C4  C 0 1 N N N -22.756 20.481 -10.884 -9.335  -1.190 -0.367 AG2 1 CD   polymer 1 1 4  ? ? ? 
PRD_002162 N1  N1  N 0 1 N N N -23.857 20.197 -11.758 -10.710 -0.762 -0.095 AG2 1 NE   polymer 1 1 5  ? ? ? 
PRD_002162 C5  C5  C 0 1 N N N -23.578 20.199 -13.160 -11.766 -1.529 -0.524 AG2 1 CZ   polymer 1 1 6  ? ? ? 
PRD_002162 N2  N2  N 0 1 N N N -24.638 19.874 -14.038 -12.989 -1.148 -0.282 AG2 1 NH1  polymer 1 1 7  ? ? ? 
PRD_002162 N3  N3  N 0 1 N N N -22.366 20.456 -13.583 -11.533 -2.699 -1.208 AG2 1 NH2  polymer 1 1 8  ? ? ? 
PRD_002162 C6  C6  C 0 1 N N N -20.285 17.720 -6.339  -3.535  0.737  0.657  URE 2 C    polymer 1 1 9  ? ? ? 
PRD_002162 O1  O1  O 0 1 N N N -19.213 17.855 -6.858  -3.741  1.771  1.262  URE 2 O    polymer 1 1 10 ? ? ? 
PRD_002162 N4  N4  N 0 1 N N N -21.492 17.791 -7.067  -4.570  -0.016 0.237  URE 2 N1   polymer 1 1 11 ? ? ? 
PRD_002162 N5  N5  N 0 1 N N N -20.403 16.892 -5.154  -2.270  0.343  0.407  SER 3 N    polymer 1 1 12 ? ? ? 
PRD_002162 C7  C7  C 0 1 N N S -19.194 16.318 -4.581  -1.144  1.161  0.864  SER 3 CA   polymer 1 1 13 ? ? ? 
PRD_002162 C8  C8  C 0 1 N N N -19.337 14.818 -4.578  0.057   0.894  -0.006 SER 3 C    polymer 1 1 14 ? ? ? 
PRD_002162 O2  O2  O 0 1 N N N -19.922 14.280 -3.680  -0.020  0.098  -0.918 SER 3 O    polymer 1 1 15 ? ? ? 
PRD_002162 C9  C9  C 0 1 N N N -18.937 16.832 -3.170  -0.812  0.807  2.315  SER 3 CB   polymer 1 1 16 ? ? ? 
PRD_002162 O3  O3  O 0 1 N N N -19.967 16.429 -2.289  -0.350  -0.544 2.382  SER 3 OG   polymer 1 1 17 ? ? ? 
PRD_002162 N6  N6  N 0 1 N N N -18.766 14.172 -5.584  1.217   1.539  0.230  VAL 4 N    polymer 1 1 18 ? ? ? 
PRD_002162 C10 C10 C 0 1 N N S -19.140 12.857 -6.061  2.384   1.279  -0.616 VAL 4 CA   polymer 1 1 19 ? ? ? 
PRD_002162 C11 C11 C 0 1 N N N -18.161 11.769 -5.662  3.641   1.592  0.153  VAL 4 C    polymer 1 1 20 ? ? ? 
PRD_002162 O4  O4  O 0 1 N N N -17.176 11.559 -6.290  3.573   2.161  1.222  VAL 4 O    polymer 1 1 21 ? ? ? 
PRD_002162 C12 C12 C 0 1 N N N -19.273 12.858 -7.592  2.316   2.161  -1.864 VAL 4 CB   polymer 1 1 22 ? ? ? 
PRD_002162 C13 C13 C 0 1 N N N -19.737 11.525 -8.104  1.123   1.739  -2.723 VAL 4 CG1  polymer 1 1 23 ? ? ? 
PRD_002162 C14 C14 C 0 1 N N N -20.202 13.949 -8.060  2.152   3.624  -1.446 VAL 4 CG2  polymer 1 1 24 ? ? ? 
PRD_002162 N7  N7  N 0 1 N N N -18.501 11.089 -4.586  4.843   1.240  -0.347 RGL 5 N    polymer 1 1 25 ? ? ? 
PRD_002162 C15 C15 C 0 1 N N S -17.690 10.062 -3.949  6.056   1.452  0.446  RGL 5 CA   polymer 1 1 26 ? ? ? 
PRD_002162 C16 C16 C 0 1 N N N -18.168 8.595  -4.122  6.548   2.862  0.245  RGL 5 C    polymer 1 1 27 ? ? ? 
PRD_002162 O5  O5  O 0 1 N N N -17.736 7.755  -3.374  5.946   3.614  -0.484 RGL 5 O    polymer 1 1 28 ? ? ? 
PRD_002162 C17 C17 C 0 1 N N N -17.563 10.435 -2.490  7.137   0.467  -0.004 RGL 5 CB   polymer 1 1 29 ? ? ? 
PRD_002162 C18 C18 C 0 1 N N N -16.816 11.745 -2.343  6.690   -0.961 0.315  RGL 5 CG   polymer 1 1 30 ? ? ? 
PRD_002162 C19 C19 C 0 1 N N N -16.508 12.127 -0.912  7.771   -1.946 -0.134 RGL 5 CD   polymer 1 1 31 ? ? ? 
PRD_002162 N8  N8  N 0 1 N N N -15.663 11.159 -0.249  7.342   -3.314 0.170  RGL 5 NE   polymer 1 1 32 ? ? ? 
PRD_002162 C20 C20 C 0 1 N N N -14.824 11.451 0.734   8.152   -4.370 -0.144 RGL 5 CZ   polymer 1 1 33 ? ? ? 
PRD_002162 N9  N9  N 0 1 N N N -14.711 12.697 1.171   9.331   -4.156 -0.726 RGL 5 NH1  polymer 1 1 34 ? ? ? 
PRD_002162 N10 N10 N 1 1 N N N -14.122 10.490 1.291   7.763   -5.614 0.134  RGL 5 NH2  polymer 1 1 35 ? ? ? 
PRD_002162 H1  H1  H 0 1 N N N -20.803 17.950 -8.896  -6.121  1.384  0.047  AG2 1 HA1  polymer 1 1 36 ? ? ? 
PRD_002162 H2  H2  H 0 1 N N N -21.572 19.405 -8.177  -6.095  0.489  1.585  AG2 1 HA2  polymer 1 1 37 ? ? ? 
PRD_002162 H3  H3  H 0 1 N N N -22.912 17.375 -9.841  -6.772  -0.689 -1.148 AG2 1 HB1  polymer 1 1 38 ? ? ? 
PRD_002162 H4  H4  H 0 1 N N N -23.558 18.931 -9.218  -6.746  -1.584 0.391  AG2 1 HB2  polymer 1 1 39 ? ? ? 
PRD_002162 H5  H5  H 0 1 N N N -20.981 19.278 -10.576 -8.508  -0.088 1.289  AG2 1 HG1  polymer 1 1 40 ? ? ? 
PRD_002162 H6  H6  H 0 1 N N N -22.215 18.525 -11.642 -8.534  0.806  -0.249 AG2 1 HG2  polymer 1 1 41 ? ? ? 
PRD_002162 H7  H7  H 0 1 N N N -23.112 20.851 -9.911  -9.185  -1.267 -1.444 AG2 1 HD1  polymer 1 1 42 ? ? ? 
PRD_002162 H8  H8  H 0 1 N N N -22.079 21.223 -11.333 -9.159  -2.161 0.095  AG2 1 HD2  polymer 1 1 43 ? ? ? 
PRD_002162 H9  H9  H 0 1 N N N -24.773 20.007 -11.405 -10.874 0.064  0.387  AG2 1 HE1  polymer 1 1 44 ? ? ? 
PRD_002162 H10 H10 H 0 0 N N N -24.344 19.868 -14.994 -13.735 -1.690 -0.585 AG2 1 HH11 polymer 1 1 45 ? ? ? 
PRD_002162 H11 H11 H 0 0 N N N -22.161 20.427 -14.561 -10.623 -2.983 -1.388 AG2 1 HH21 polymer 1 1 46 ? ? ? 
PRD_002162 H12 H12 H 0 0 N N N -21.645 20.682 -12.928 -12.279 -3.241 -1.511 AG2 1 HH22 polymer 1 1 47 ? ? ? 
PRD_002162 H13 H13 H 0 0 N N N -22.302 17.420 -6.612  -4.406  -0.841 -0.246 URE 2 HN12 polymer 1 1 48 ? ? ? 
PRD_002162 H14 H14 H 0 1 N N N -21.296 16.719 -4.739  -2.106  -0.482 -0.075 SER 3 H    polymer 1 1 49 ? ? ? 
PRD_002162 H15 H15 H 0 1 N N N -18.332 16.586 -5.210  -1.412  2.216  0.800  SER 3 HA   polymer 1 1 50 ? ? ? 
PRD_002162 H16 H16 H 0 1 N N N -17.978 16.431 -2.810  -0.034  1.476  2.684  SER 3 HB2  polymer 1 1 51 ? ? ? 
PRD_002162 H17 H17 H 0 1 N N N -18.890 17.931 -3.190  -1.706  0.915  2.929  SER 3 HB3  polymer 1 1 52 ? ? ? 
PRD_002162 H18 H18 H 0 1 N N N -20.256 15.553 -2.518  -0.120  -0.837 3.274  SER 3 HG   polymer 1 1 53 ? ? ? 
PRD_002162 H19 H19 H 0 1 N N N -18.013 14.632 -6.054  1.278   2.175  0.959  VAL 4 H    polymer 1 1 54 ? ? ? 
PRD_002162 H20 H20 H 0 1 N N N -20.123 12.596 -5.642  2.392   0.230  -0.913 VAL 4 HA   polymer 1 1 55 ? ? ? 
PRD_002162 H21 H21 H 0 1 N N N -18.276 13.057 -8.013  3.236   2.049  -2.439 VAL 4 HB   polymer 1 1 56 ? ? ? 
PRD_002162 H22 H22 H 0 0 N N N -19.821 11.562 -9.200  0.206   1.826  -2.139 VAL 4 HG11 polymer 1 1 57 ? ? ? 
PRD_002162 H23 H23 H 0 0 N N N -19.011 10.750 -7.818  1.058   2.386  -3.598 VAL 4 HG12 polymer 1 1 58 ? ? ? 
PRD_002162 H24 H24 H 0 0 N N N -20.719 11.287 -7.669  1.253   0.706  -3.044 VAL 4 HG13 polymer 1 1 59 ? ? ? 
PRD_002162 H25 H25 H 0 0 N N N -20.276 13.923 -9.157  3.003   3.925  -0.834 VAL 4 HG21 polymer 1 1 60 ? ? ? 
PRD_002162 H26 H26 H 0 0 N N N -21.199 13.794 -7.622  2.104   4.253  -2.335 VAL 4 HG22 polymer 1 1 61 ? ? ? 
PRD_002162 H27 H27 H 0 0 N N N -19.809 14.926 -7.742  1.233   3.737  -0.871 VAL 4 HG23 polymer 1 1 62 ? ? ? 
PRD_002162 H28 H28 H 0 1 N Y N -18.873 8.333  -4.897  7.438   3.202  0.754  RGL 5 HX   polymer 1 1 63 ? ? ? 
PRD_002162 H29 H29 H 0 1 N N N -19.388 11.295 -4.173  4.904   0.847  -1.231 RGL 5 H    polymer 1 1 64 ? ? ? 
PRD_002162 H30 H30 H 0 1 N N N -16.681 10.116 -4.384  5.834   1.291  1.501  RGL 5 HA   polymer 1 1 65 ? ? ? 
PRD_002162 H31 H31 H 0 1 N N N -18.567 10.540 -2.054  7.297   0.567  -1.077 RGL 5 HB1  polymer 1 1 66 ? ? ? 
PRD_002162 H32 H32 H 0 1 N N N -17.014 9.643  -1.960  8.067   0.682  0.523  RGL 5 HB2  polymer 1 1 67 ? ? ? 
PRD_002162 H33 H33 H 0 1 N N N -15.865 11.663 -2.890  6.531   -1.061 1.389  RGL 5 HG1  polymer 1 1 68 ? ? ? 
PRD_002162 H34 H34 H 0 1 N N N -17.428 12.543 -2.789  5.760   -1.177 -0.212 RGL 5 HG2  polymer 1 1 69 ? ? ? 
PRD_002162 H35 H35 H 0 1 N N N -15.997 13.101 -0.909  7.930   -1.846 -1.208 RGL 5 HD1  polymer 1 1 70 ? ? ? 
PRD_002162 H36 H36 H 0 1 N N N -17.454 12.208 -0.357  8.700   -1.731 0.392  RGL 5 HD2  polymer 1 1 71 ? ? ? 
PRD_002162 H37 H37 H 0 1 N N N -15.715 10.207 -0.552  6.484   -3.470 0.595  RGL 5 HE   polymer 1 1 72 ? ? ? 
PRD_002162 H38 H38 H 0 0 N N N -14.090 12.908 1.926   9.614   -3.251 -0.928 RGL 5 HH11 polymer 1 1 73 ? ? ? 
PRD_002162 H39 H39 H 0 0 N N N -15.246 13.427 0.745   9.905   -4.905 -0.949 RGL 5 HH12 polymer 1 1 74 ? ? ? 
PRD_002162 H40 H40 H 0 0 N N N -13.501 10.698 2.046   6.905   -5.770 0.558  RGL 5 HH21 polymer 1 1 75 ? ? ? 
PRD_002162 H41 H41 H 0 0 N N N -14.209 9.551  0.959   8.337   -6.363 -0.089 RGL 5 HH22 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_002162 C1  C2  SING N N 1  
PRD_002162 C1  H1  SING N N 2  
PRD_002162 C1  H2  SING N N 3  
PRD_002162 C2  C3  SING N N 4  
PRD_002162 C2  H3  SING N N 5  
PRD_002162 C2  H4  SING N N 6  
PRD_002162 C3  C4  SING N N 7  
PRD_002162 C3  H5  SING N N 8  
PRD_002162 C3  H6  SING N N 9  
PRD_002162 C4  N1  SING N N 10 
PRD_002162 C4  H7  SING N N 11 
PRD_002162 C4  H8  SING N N 12 
PRD_002162 N1  C5  SING N N 13 
PRD_002162 N1  H9  SING N N 14 
PRD_002162 C5  N2  DOUB N N 15 
PRD_002162 C5  N3  SING N N 16 
PRD_002162 N2  H10 SING N N 17 
PRD_002162 N3  H11 SING N N 18 
PRD_002162 N3  H12 SING N N 19 
PRD_002162 C6  O1  DOUB N N 20 
PRD_002162 C6  N4  SING N N 21 
PRD_002162 N4  H13 SING N N 22 
PRD_002162 N5  C7  SING N N 23 
PRD_002162 N5  H14 SING N N 24 
PRD_002162 C7  C8  SING N N 25 
PRD_002162 C7  C9  SING N N 26 
PRD_002162 C7  H15 SING N N 27 
PRD_002162 C8  O2  DOUB N N 28 
PRD_002162 C9  O3  SING N N 29 
PRD_002162 C9  H16 SING N N 30 
PRD_002162 C9  H17 SING N N 31 
PRD_002162 O3  H18 SING N N 32 
PRD_002162 N6  C10 SING N N 33 
PRD_002162 N6  H19 SING N N 34 
PRD_002162 C10 C11 SING N N 35 
PRD_002162 C10 C12 SING N N 36 
PRD_002162 C10 H20 SING N N 37 
PRD_002162 C11 O4  DOUB N N 38 
PRD_002162 C12 C13 SING N N 39 
PRD_002162 C12 C14 SING N N 40 
PRD_002162 C12 H21 SING N N 41 
PRD_002162 C13 H22 SING N N 42 
PRD_002162 C13 H23 SING N N 43 
PRD_002162 C13 H24 SING N N 44 
PRD_002162 C14 H25 SING N N 45 
PRD_002162 C14 H26 SING N N 46 
PRD_002162 C14 H27 SING N N 47 
PRD_002162 N7  C15 SING N N 48 
PRD_002162 C15 C16 SING N N 49 
PRD_002162 C15 C17 SING N N 50 
PRD_002162 C16 O5  DOUB N N 51 
PRD_002162 C16 H28 SING N N 52 
PRD_002162 C17 C18 SING N N 53 
PRD_002162 C18 C19 SING N N 54 
PRD_002162 C19 N8  SING N N 55 
PRD_002162 N8  C20 SING N N 56 
PRD_002162 C20 N9  SING N N 57 
PRD_002162 C20 N10 DOUB N N 58 
PRD_002162 N7  H29 SING N N 59 
PRD_002162 C15 H30 SING N N 60 
PRD_002162 C17 H31 SING N N 61 
PRD_002162 C17 H32 SING N N 62 
PRD_002162 C18 H33 SING N N 63 
PRD_002162 C18 H34 SING N N 64 
PRD_002162 C19 H35 SING N N 65 
PRD_002162 C19 H36 SING N N 66 
PRD_002162 N8  H37 SING N N 67 
PRD_002162 N9  H38 SING N N 68 
PRD_002162 N9  H39 SING N N 69 
PRD_002162 N10 H40 SING N N 70 
PRD_002162 N10 H41 SING N N 71 
PRD_002162 C1  N4  SING N N 72 
PRD_002162 C6  N5  SING N N 73 
PRD_002162 C8  N6  SING N N 74 
PRD_002162 C11 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_002162 SMILES           ACDLabs              12.01 "C(CCCN\C(=N)N)NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCN/C(N)=[NH2+])C(C)C)CO"                                                                                                                                                                
PRD_002162 InChI            InChI                1.06  "InChI=1S/C20H40N10O5/c1-12(2)15(17(34)28-13(10-31)6-5-9-26-19(23)24)30-16(33)14(11-32)29-20(35)27-8-4-3-7-25-18(21)22/h10,12-15,32H,3-9,11H2,1-2H3,(H,28,34)(H,30,33)(H4,21,22,25)(H4,23,24,26)(H2,27,29,35)/p+1/t13-,14-,15-/m0/s1" 
PRD_002162 InChIKey         InChI                1.06  JSAYHYYTJVSHRA-KKUMJFAQSA-O                                                                                                                                                                                                           
PRD_002162 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)NCCCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C=O"                                                                                                                                                       
PRD_002162 SMILES           CACTVS               3.385 "CC(C)[CH](NC(=O)[CH](CO)NC(=O)NCCCCNC(N)=N)C(=O)N[CH](CCCNC(N)=[NH2+])C=O"                                                                                                                                                           
PRD_002162 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCCCNC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C=O"                                                                                                                                               
PRD_002162 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C=O)NC(=O)C(CO)NC(=O)NCCCCNC(=N)N"                                                                                                                                                                    
# 
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_002162 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-carbamimidamidobutyl)carbamoyl]-L-seryl-N-[(2S)-5-{[amino(iminio)methyl]amino}-1-oxopentan-2-yl]-L-valinamide"                                                             
PRD_002162 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-2-(4-carbamimidamidobutylcarbamoylamino)-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
