data_PRDCC_002412
# 
_chem_comp.id                                    PRD_002412 
_chem_comp.name                                  "peptide OCA-GLY-PHE-HIS-H" 
_chem_comp.formula                               "C25 H36 N5 O4" 
_chem_comp.formula_weight                        470.584 
_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_002412 C1  C1  C 0 1 N N N 7.143  8.724  -41.045 -3.782  -0.447 0.734  OCA 1 C1  polymer 1 1 1  ? ? ? 
PRD_002412 C2  C2  C 0 1 N N N 6.467  7.578  -40.329 -4.962  -0.376 -0.201 OCA 1 C2  polymer 1 1 2  ? ? ? 
PRD_002412 C3  C3  C 0 1 N N N 6.756  6.233  -40.987 -6.237  -0.749 0.558  OCA 1 C3  polymer 1 1 3  ? ? ? 
PRD_002412 C4  C4  C 0 1 N N N 8.245  5.905  -41.027 -7.435  -0.677 -0.391 OCA 1 C4  polymer 1 1 4  ? ? ? 
PRD_002412 C5  C5  C 0 1 N N N 8.583  4.655  -41.843 -8.710  -1.050 0.367  OCA 1 C5  polymer 1 1 5  ? ? ? 
PRD_002412 C6  C6  C 0 1 N N N 10.025 4.601  -42.323 -9.908  -0.978 -0.582 OCA 1 C6  polymer 1 1 6  ? ? ? 
PRD_002412 C7  C7  C 0 1 N N N 10.328 3.472  -43.299 -11.183 -1.351 0.176  OCA 1 C7  polymer 1 1 7  ? ? ? 
PRD_002412 C8  C8  C 0 1 N N N 10.105 2.099  -42.712 -12.381 -1.279 -0.773 OCA 1 C8  polymer 1 1 8  ? ? ? 
PRD_002412 O1  O1  O 0 1 N N N 6.957  8.925  -42.241 -3.946  -0.765 1.894  OCA 1 O1  polymer 1 1 9  ? ? ? 
PRD_002412 N1  N1  N 0 1 N N N 7.946  9.483  -40.303 -2.545  -0.163 0.281  GLY 2 N   polymer 1 1 10 ? ? ? 
PRD_002412 C9  C9  C 0 1 N N N 8.653  10.618 -40.859 -1.398  -0.232 1.191  GLY 2 CA  polymer 1 1 11 ? ? ? 
PRD_002412 C10 C10 C 0 1 N N N 8.571  11.857 -39.986 -0.141  0.129  0.442  GLY 2 C   polymer 1 1 12 ? ? ? 
PRD_002412 O2  O2  O 0 1 N N N 8.017  11.817 -38.891 -0.198  0.415  -0.735 GLY 2 O   polymer 1 1 13 ? ? ? 
PRD_002412 N2  N2  N 0 1 N N N 9.117  12.972 -40.475 1.046   0.133  1.080  PHE 3 N   polymer 1 1 14 ? ? ? 
PRD_002412 C11 C11 C 0 1 N N S 9.071  14.217 -39.727 2.267   0.484  0.352  PHE 3 CA  polymer 1 1 15 ? ? ? 
PRD_002412 C12 C12 C 0 1 N N N 7.694  14.863 -39.819 3.456   -0.146 1.032  PHE 3 C   polymer 1 1 16 ? ? ? 
PRD_002412 O3  O3  O 0 1 N N N 7.094  14.910 -40.888 3.297   -0.822 2.026  PHE 3 O   polymer 1 1 17 ? ? ? 
PRD_002412 C13 C13 C 0 1 N N N 10.199 15.177 -40.133 2.435   2.005  0.339  PHE 3 CB  polymer 1 1 18 ? ? ? 
PRD_002412 C14 C14 C 0 1 Y N N 11.536 14.672 -39.653 1.310   2.627  -0.447 PHE 3 CG  polymer 1 1 19 ? ? ? 
PRD_002412 C15 C15 C 0 1 Y N N 11.975 14.947 -38.367 0.140   2.993  0.192  PHE 3 CD1 polymer 1 1 20 ? ? ? 
PRD_002412 C16 C16 C 0 1 Y N N 12.292 13.811 -40.439 1.450   2.838  -1.806 PHE 3 CD2 polymer 1 1 21 ? ? ? 
PRD_002412 C17 C17 C 0 1 Y N N 13.111 14.336 -37.862 -0.892  3.564  -0.529 PHE 3 CE1 polymer 1 1 22 ? ? ? 
PRD_002412 C18 C18 C 0 1 Y N N 13.429 13.203 -39.932 0.418   3.409  -2.527 PHE 3 CE2 polymer 1 1 23 ? ? ? 
PRD_002412 C19 C19 C 0 1 Y N N 13.831 13.457 -38.642 -0.754  3.770  -1.889 PHE 3 CZ  polymer 1 1 24 ? ? ? 
PRD_002412 N3  N3  N 0 1 N N N 7.164  15.273 -38.663 4.694   0.041  0.535  HSV 4 N   polymer 1 1 25 ? ? ? 
PRD_002412 C20 C20 C 0 1 N N S 5.859  15.933 -38.620 5.849   -0.572 1.195  HSV 4 CA  polymer 1 1 26 ? ? ? 
PRD_002412 C21 C21 C 0 1 N N N 4.984  15.368 -37.490 6.979   -0.757 0.180  HSV 4 CB  polymer 1 1 27 ? ? ? 
PRD_002412 C22 C22 C 0 1 Y N N 4.361  14.041 -37.787 6.551   -1.746 -0.873 HSV 4 CG  polymer 1 1 28 ? ? ? 
PRD_002412 N4  N4  N 1 1 Y N N 3.829  13.255 -36.780 6.008   -1.446 -2.062 HSV 4 ND1 polymer 1 1 29 ? ? ? 
PRD_002412 C23 C23 C 0 1 Y N N 4.175  13.419 -38.982 6.652   -3.086 -0.788 HSV 4 CD2 polymer 1 1 30 ? ? ? 
PRD_002412 C24 C24 C 0 1 Y N N 3.336  12.189 -37.395 5.764   -2.549 -2.715 HSV 4 CE1 polymer 1 1 31 ? ? ? 
PRD_002412 N5  N5  N 0 1 Y N N 3.522  12.248 -38.718 6.156   -3.596 -1.957 HSV 4 NE2 polymer 1 1 32 ? ? ? 
PRD_002412 C25 C25 C 0 1 N N N 6.037  17.418 -38.479 6.320   0.321  2.314  HSV 4 C   polymer 1 1 33 ? ? ? 
PRD_002412 O4  O4  O 0 1 N N N 5.166  18.230 -38.661 5.750   1.362  2.536  HSV 4 O   polymer 1 1 34 ? ? ? 
PRD_002412 H1  H1  H 0 1 N N N 6.827  7.548  -39.290 -5.055  0.637  -0.592 OCA 1 H21 polymer 1 1 35 ? ? ? 
PRD_002412 H2  H2  H 0 1 N N N 5.380  7.749  -40.335 -4.814  -1.072 -1.026 OCA 1 H22 polymer 1 1 36 ? ? ? 
PRD_002412 H3  H3  H 0 1 N N N 6.237  5.445  -40.421 -6.144  -1.762 0.949  OCA 1 H31 polymer 1 1 37 ? ? ? 
PRD_002412 H4  H4  H 0 1 N N N 6.373  6.256  -42.018 -6.386  -0.053 1.383  OCA 1 H32 polymer 1 1 38 ? ? ? 
PRD_002412 H5  H5  H 0 1 N N N 8.776  6.761  -41.468 -7.528  0.336  -0.783 OCA 1 H41 polymer 1 1 39 ? ? ? 
PRD_002412 H6  H6  H 0 1 N N N 8.593  5.750  -39.995 -7.286  -1.373 -1.217 OCA 1 H42 polymer 1 1 40 ? ? ? 
PRD_002412 H7  H7  H 0 1 N N N 8.394  3.771  -41.216 -8.617  -2.063 0.758  OCA 1 H51 polymer 1 1 41 ? ? ? 
PRD_002412 H8  H8  H 0 1 N N N 7.924  4.628  -42.723 -8.859  -0.354 1.193  OCA 1 H52 polymer 1 1 42 ? ? ? 
PRD_002412 H9  H9  H 0 1 N N N 10.257 5.555  -42.819 -10.001 0.035  -0.974 OCA 1 H61 polymer 1 1 43 ? ? ? 
PRD_002412 H10 H10 H 0 1 N N N 10.675 4.478  -41.444 -9.759  -1.674 -1.408 OCA 1 H62 polymer 1 1 44 ? ? ? 
PRD_002412 H11 H11 H 0 1 N N N 9.676  3.586  -44.178 -11.090 -2.364 0.568  OCA 1 H71 polymer 1 1 45 ? ? ? 
PRD_002412 H12 H12 H 0 1 N N N 11.380 3.552  -43.610 -11.332 -0.655 1.002  OCA 1 H72 polymer 1 1 46 ? ? ? 
PRD_002412 H13 H13 H 0 1 N N N 10.341 1.334  -43.467 -12.232 -1.975 -1.599 OCA 1 H81 polymer 1 1 47 ? ? ? 
PRD_002412 H14 H14 H 0 1 N N N 10.757 1.964  -41.837 -13.289 -1.545 -0.233 OCA 1 H82 polymer 1 1 48 ? ? ? 
PRD_002412 H15 H15 H 0 1 N N N 9.054  1.998  -42.405 -12.474 -0.266 -1.164 OCA 1 H83 polymer 1 1 49 ? ? ? 
PRD_002412 H16 H16 H 0 1 N N N 8.064  9.263  -39.335 -2.414  0.087  -0.646 GLY 2 H   polymer 1 1 50 ? ? ? 
PRD_002412 H17 H17 H 0 1 N N N 9.712  10.345 -40.981 -1.545  0.468  2.013  GLY 2 HA2 polymer 1 1 51 ? ? ? 
PRD_002412 H18 H18 H 0 1 N N N 8.219  10.853 -41.842 -1.308  -1.244 1.586  GLY 2 HA3 polymer 1 1 52 ? ? ? 
PRD_002412 H19 H19 H 0 1 N N N 9.564  12.951 -41.369 1.091   -0.096 2.022  PHE 3 H   polymer 1 1 53 ? ? ? 
PRD_002412 H20 H20 H 0 1 N N N 9.235  13.972 -38.667 2.198   0.117  -0.672 PHE 3 HA  polymer 1 1 54 ? ? ? 
PRD_002412 H21 H21 H 0 1 N N N 10.220 15.265 -41.229 2.415   2.381  1.362  PHE 3 HB2 polymer 1 1 55 ? ? ? 
PRD_002412 H22 H22 H 0 1 N N N 10.007 16.165 -39.690 3.388   2.262  -0.124 PHE 3 HB3 polymer 1 1 56 ? ? ? 
PRD_002412 H23 H23 H 0 1 N N N 11.426 15.645 -37.753 0.032   2.833  1.255  PHE 3 HD1 polymer 1 1 57 ? ? ? 
PRD_002412 H24 H24 H 0 1 N N N 11.990 13.613 -41.457 2.366   2.556  -2.304 PHE 3 HD2 polymer 1 1 58 ? ? ? 
PRD_002412 H25 H25 H 0 1 N N N 13.434 14.549 -36.854 -1.806  3.849  -0.030 PHE 3 HE1 polymer 1 1 59 ? ? ? 
PRD_002412 H26 H26 H 0 1 N N N 14.001 12.528 -40.552 0.528   3.573  -3.589 PHE 3 HE2 polymer 1 1 60 ? ? ? 
PRD_002412 H27 H27 H 0 1 N N N 14.708 12.970 -38.241 -1.560  4.215  -2.453 PHE 3 HZ  polymer 1 1 61 ? ? ? 
PRD_002412 H28 H28 H 0 1 N N N 7.668  15.126 -37.812 4.821   0.581  -0.261 HSV 4 H   polymer 1 1 62 ? ? ? 
PRD_002412 H29 H29 H 0 1 N N N 5.339  15.741 -39.570 5.563   -1.542 1.601  HSV 4 HA  polymer 1 1 63 ? ? ? 
PRD_002412 H30 H30 H 0 1 N N N 4.177  16.088 -37.289 7.205   0.200  -0.290 HSV 4 HB2 polymer 1 1 64 ? ? ? 
PRD_002412 H31 H31 H 0 1 N N N 5.611  15.259 -36.593 7.868   -1.130 0.689  HSV 4 HB3 polymer 1 1 65 ? ? ? 
PRD_002412 H32 H32 H 0 1 N N N 3.819  13.449 -35.799 5.826   -0.549 -2.386 HSV 4 HD1 polymer 1 1 66 ? ? ? 
PRD_002412 H33 H33 H 0 1 N N N 4.484  13.781 -39.952 7.049   -3.650 0.043  HSV 4 HD2 polymer 1 1 67 ? ? ? 
PRD_002412 H34 H34 H 0 1 N N N 2.844  11.372 -36.889 5.328   -2.614 -3.701 HSV 4 HE1 polymer 1 1 68 ? ? ? 
PRD_002412 H35 H35 H 0 1 N N N 3.237  11.563 -39.389 6.095   -4.534 -2.196 HSV 4 HE2 polymer 1 1 69 ? ? ? 
PRD_002412 H36 H36 H 0 1 N Y N 7.013  17.783 -38.195 7.168   0.030  2.917  HSV 4 HC  polymer 1 1 70 ? ? ? 
# 
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_002412 C1  C2  SING N N 1  
PRD_002412 C1  O1  DOUB N N 2  
PRD_002412 C2  C3  SING N N 3  
PRD_002412 C2  H1  SING N N 4  
PRD_002412 C2  H2  SING N N 5  
PRD_002412 C3  C4  SING N N 6  
PRD_002412 C3  H3  SING N N 7  
PRD_002412 C3  H4  SING N N 8  
PRD_002412 C4  C5  SING N N 9  
PRD_002412 C4  H5  SING N N 10 
PRD_002412 C4  H6  SING N N 11 
PRD_002412 C5  C6  SING N N 12 
PRD_002412 C5  H7  SING N N 13 
PRD_002412 C5  H8  SING N N 14 
PRD_002412 C6  C7  SING N N 15 
PRD_002412 C6  H9  SING N N 16 
PRD_002412 C6  H10 SING N N 17 
PRD_002412 C7  C8  SING N N 18 
PRD_002412 C7  H11 SING N N 19 
PRD_002412 C7  H12 SING N N 20 
PRD_002412 C8  H13 SING N N 21 
PRD_002412 C8  H14 SING N N 22 
PRD_002412 C8  H15 SING N N 23 
PRD_002412 N1  C9  SING N N 24 
PRD_002412 N1  H16 SING N N 25 
PRD_002412 C9  C10 SING N N 26 
PRD_002412 C9  H17 SING N N 27 
PRD_002412 C9  H18 SING N N 28 
PRD_002412 C10 O2  DOUB N N 29 
PRD_002412 N2  C11 SING N N 30 
PRD_002412 N2  H19 SING N N 31 
PRD_002412 C11 C12 SING N N 32 
PRD_002412 C11 C13 SING N N 33 
PRD_002412 C11 H20 SING N N 34 
PRD_002412 C12 O3  DOUB N N 35 
PRD_002412 C13 C14 SING N N 36 
PRD_002412 C13 H21 SING N N 37 
PRD_002412 C13 H22 SING N N 38 
PRD_002412 C14 C15 DOUB Y N 39 
PRD_002412 C14 C16 SING Y N 40 
PRD_002412 C15 C17 SING Y N 41 
PRD_002412 C15 H23 SING N N 42 
PRD_002412 C16 C18 DOUB Y N 43 
PRD_002412 C16 H24 SING N N 44 
PRD_002412 C17 C19 DOUB Y N 45 
PRD_002412 C17 H25 SING N N 46 
PRD_002412 C18 C19 SING Y N 47 
PRD_002412 C18 H26 SING N N 48 
PRD_002412 C19 H27 SING N N 49 
PRD_002412 N5  C23 SING Y N 50 
PRD_002412 N5  C24 SING Y N 51 
PRD_002412 C23 C22 DOUB Y N 52 
PRD_002412 O4  C25 DOUB N N 53 
PRD_002412 C24 N4  DOUB Y N 54 
PRD_002412 C22 N4  SING Y N 55 
PRD_002412 C22 C21 SING N N 56 
PRD_002412 C20 C25 SING N N 57 
PRD_002412 C20 C21 SING N N 58 
PRD_002412 C20 N3  SING N N 59 
PRD_002412 N3  H28 SING N N 60 
PRD_002412 C20 H29 SING N N 61 
PRD_002412 C21 H30 SING N N 62 
PRD_002412 C21 H31 SING N N 63 
PRD_002412 N4  H32 SING N N 64 
PRD_002412 C23 H33 SING N N 65 
PRD_002412 C24 H34 SING N N 66 
PRD_002412 N5  H35 SING N N 67 
PRD_002412 C25 H36 SING N N 68 
PRD_002412 C1  N1  SING N N 69 
PRD_002412 C10 N2  SING N N 70 
PRD_002412 C12 N3  SING N N 71 
# 
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_002412 InChI            InChI                1.06  "InChI=1S/C25H35N5O4/c1-2-3-4-5-9-12-23(32)27-16-24(33)30-22(13-19-10-7-6-8-11-19)25(34)29-21(17-31)14-20-15-26-18-28-20/h6-8,10-11,15,17-18,21-22H,2-5,9,12-14,16H2,1H3,(H,26,28)(H,27,32)(H,29,34)(H,30,33)/p+1/t21-,22-/m0/s1" 
PRD_002412 InChIKey         InChI                1.06  QOQJVJROCYJTFE-VXKWHMMOSA-O                                                                                                                                                                                                       
PRD_002412 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                           
PRD_002412 SMILES           CACTVS               3.385 "CCCCCCCC(=O)NCC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                               
PRD_002412 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                           
PRD_002412 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002412 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-[2-[[(2~{S})-1-[[(2~{S})-1-(1~{H}-imidazol-3-ium-4-yl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]octanamide" 
# 
