data_PRDCC_002308
# 
_chem_comp.id                                    PRD_002308 
_chem_comp.name                                  DAMGO 
_chem_comp.formula                               "C26 H35 N5 O6" 
_chem_comp.formula_weight                        513.586 
_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_002308 N1  N1  N 0 1 N N N 119.032 149.353 141.168 -6.561  1.965  -0.695 TYR 1 N   polymer 1 1 1  ? ? ? 
PRD_002308 C1  C1  C 0 1 N N S 119.627 150.658 140.911 -5.746  0.785  -0.379 TYR 1 CA  polymer 1 1 2  ? ? ? 
PRD_002308 C2  C2  C 0 1 N N N 118.634 151.725 141.330 -4.378  0.939  -0.993 TYR 1 C   polymer 1 1 3  ? ? ? 
PRD_002308 O1  O1  O 0 1 N N N 117.440 151.459 141.405 -4.209  1.718  -1.907 TYR 1 O   polymer 1 1 4  ? ? ? 
PRD_002308 C3  C3  C 0 1 N N N 119.990 150.808 139.438 -6.420  -0.467 -0.945 TYR 1 CB  polymer 1 1 5  ? ? ? 
PRD_002308 C4  C4  C 0 1 Y N N 120.865 151.993 139.143 -7.735  -0.690 -0.242 TYR 1 CG  polymer 1 1 6  ? ? ? 
PRD_002308 C5  C5  C 0 1 Y N N 122.213 151.968 139.453 -8.891  -0.121 -0.743 TYR 1 CD1 polymer 1 1 7  ? ? ? 
PRD_002308 C6  C6  C 0 1 Y N N 120.349 153.136 138.558 -7.783  -1.468 0.900  TYR 1 CD2 polymer 1 1 8  ? ? ? 
PRD_002308 C7  C7  C 0 1 Y N N 123.026 153.050 139.191 -10.097 -0.324 -0.101 TYR 1 CE1 polymer 1 1 9  ? ? ? 
PRD_002308 C8  C8  C 0 1 Y N N 121.157 154.227 138.289 -8.987  -1.674 1.546  TYR 1 CE2 polymer 1 1 10 ? ? ? 
PRD_002308 C9  C9  C 0 1 Y N N 122.494 154.175 138.606 -10.147 -1.100 1.048  TYR 1 CZ  polymer 1 1 11 ? ? ? 
PRD_002308 O2  O2  O 0 1 N N N 123.302 155.254 138.342 -11.332 -1.301 1.683  TYR 1 OH  polymer 1 1 12 ? ? ? 
PRD_002308 N2  N2  N 0 1 N N N 119.116 152.928 141.617 -3.344  0.212  -0.527 DAL 2 N   polymer 1 1 13 ? ? ? 
PRD_002308 C10 C10 C 0 1 N N R 118.226 154.002 142.029 -2.015  0.362  -1.125 DAL 2 CA  polymer 1 1 14 ? ? ? 
PRD_002308 C11 C11 C 0 1 N N N 118.737 155.338 141.536 -1.904  -0.540 -2.356 DAL 2 CB  polymer 1 1 15 ? ? ? 
PRD_002308 C12 C12 C 0 1 N N N 118.125 154.001 143.534 -0.964  -0.031 -0.118 DAL 2 C   polymer 1 1 16 ? ? ? 
PRD_002308 O3  O3  O 0 1 N N N 118.538 154.955 144.185 -1.294  -0.400 0.989  DAL 2 O   polymer 1 1 17 ? ? ? 
PRD_002308 N3  N3  N 0 1 N N N 117.595 152.911 144.082 0.341   0.028  -0.448 GLY 3 N   polymer 1 1 18 ? ? ? 
PRD_002308 C13 C13 C 0 1 N N N 117.551 152.699 145.517 1.362   -0.354 0.530  GLY 3 CA  polymer 1 1 19 ? ? ? 
PRD_002308 C14 C14 C 0 1 N N N 118.944 152.630 146.119 2.730   -0.199 -0.084 GLY 3 C   polymer 1 1 20 ? ? ? 
PRD_002308 O4  O4  O 0 1 N N N 119.893 152.361 145.381 2.840   0.192  -1.227 GLY 3 O   polymer 1 1 21 ? ? ? 
PRD_002308 C15 C15 C 0 1 N N N 117.939 152.991 148.347 3.696   -0.967 2.017  MEA 4 C1  polymer 1 1 22 ? ? ? 
PRD_002308 N4  N4  N 0 1 N N N 119.047 152.847 147.437 3.829   -0.495 0.637  MEA 4 N   polymer 1 1 23 ? ? ? 
PRD_002308 C16 C16 C 0 1 N N S 120.305 153.144 148.128 5.159   -0.345 0.039  MEA 4 CA  polymer 1 1 24 ? ? ? 
PRD_002308 C17 C17 C 0 1 N N N 120.881 154.394 147.485 5.863   -1.677 0.038  MEA 4 C   polymer 1 1 25 ? ? ? 
PRD_002308 O5  O5  O 0 1 N N N 121.664 154.429 146.538 5.308   -2.656 0.492  MEA 4 O   polymer 1 1 26 ? ? ? 
PRD_002308 C18 C18 C 0 1 N N N 121.394 152.051 148.125 5.973   0.662  0.854  MEA 4 CB  polymer 1 1 27 ? ? ? 
PRD_002308 C19 C19 C 0 1 Y N N 120.910 150.669 147.924 5.335   2.023  0.754  MEA 4 CG  polymer 1 1 28 ? ? ? 
PRD_002308 C20 C20 C 0 1 Y N N 120.038 150.085 148.843 4.375   2.406  1.673  MEA 4 CD1 polymer 1 1 29 ? ? ? 
PRD_002308 C21 C21 C 0 1 Y N N 119.598 148.786 148.646 3.790   3.655  1.581  MEA 4 CE1 polymer 1 1 30 ? ? ? 
PRD_002308 C22 C22 C 0 1 Y N N 120.042 148.064 147.544 4.164   4.521  0.571  MEA 4 CZ  polymer 1 1 31 ? ? ? 
PRD_002308 C23 C23 C 0 1 Y N N 120.918 148.637 146.627 5.124   4.139  -0.347 MEA 4 CE2 polymer 1 1 32 ? ? ? 
PRD_002308 C24 C24 C 0 1 Y N N 121.353 149.941 146.821 5.713   2.892  -0.253 MEA 4 CD2 polymer 1 1 33 ? ? ? 
PRD_002308 C25 C25 C 0 1 N N N 120.891 156.702 147.563 7.792   -3.076 -0.468 ETA 5 CA  polymer 1 1 34 ? ? ? 
PRD_002308 N5  N5  N 0 1 N N N 120.253 155.512 148.116 7.108   -1.781 -0.467 ETA 5 N   polymer 1 1 35 ? ? ? 
PRD_002308 C26 C26 C 0 1 N N N 120.060 157.367 146.442 9.180   -2.919 -1.091 ETA 5 C   polymer 1 1 36 ? ? ? 
PRD_002308 O6  O6  O 0 1 N N N 119.037 158.187 147.081 9.980   -2.070 -0.266 ETA 5 O   polymer 1 1 37 ? ? ? 
PRD_002308 H1  H1  H 0 1 N N N 119.673 148.635 140.898 -6.170  2.796  -0.277 TYR 1 H   polymer 1 1 38 ? ? ? 
PRD_002308 H2  H2  H 0 1 N Y N 118.827 149.267 142.143 -6.665  2.077  -1.692 TYR 1 H2  polymer 1 1 39 ? ? ? 
PRD_002308 H3  H3  H 0 1 N N N 120.541 150.770 141.512 -5.649  0.688  0.702  TYR 1 HA  polymer 1 1 40 ? ? ? 
PRD_002308 H4  H4  H 0 1 N N N 120.519 149.899 139.118 -6.597  -0.333 -2.012 TYR 1 HB2 polymer 1 1 41 ? ? ? 
PRD_002308 H5  H5  H 0 1 N N N 119.059 150.913 138.861 -5.774  -1.330 -0.789 TYR 1 HB3 polymer 1 1 42 ? ? ? 
PRD_002308 H6  H6  H 0 1 N N N 122.636 151.085 139.909 -8.851  0.483  -1.638 TYR 1 HD1 polymer 1 1 43 ? ? ? 
PRD_002308 H7  H7  H 0 1 N N N 119.299 153.177 138.307 -6.879  -1.915 1.288  TYR 1 HD2 polymer 1 1 44 ? ? ? 
PRD_002308 H8  H8  H 0 1 N N N 124.075 153.014 139.444 -11.000 0.120  -0.493 TYR 1 HE1 polymer 1 1 45 ? ? ? 
PRD_002308 H9  H9  H 0 1 N N N 120.740 155.113 137.833 -9.024  -2.283 2.438  TYR 1 HE2 polymer 1 1 46 ? ? ? 
PRD_002308 H10 H10 H 0 1 N N N 122.788 155.945 137.941 -11.816 -2.079 1.374  TYR 1 HH  polymer 1 1 47 ? ? ? 
PRD_002308 H11 H11 H 0 1 N N N 120.099 153.097 141.549 -3.480  -0.411 0.204  DAL 2 H   polymer 1 1 48 ? ? ? 
PRD_002308 H12 H12 H 0 1 N N N 117.225 153.830 141.607 -1.865  1.400  -1.420 DAL 2 HA  polymer 1 1 49 ? ? ? 
PRD_002308 H13 H13 H 0 1 N N N 118.051 156.135 141.858 -2.054  -1.578 -2.060 DAL 2 HB1 polymer 1 1 50 ? ? ? 
PRD_002308 H14 H14 H 0 1 N N N 119.737 155.525 141.954 -2.664  -0.256 -3.084 DAL 2 HB2 polymer 1 1 51 ? ? ? 
PRD_002308 H15 H15 H 0 1 N N N 118.795 155.326 140.438 -0.915  -0.428 -2.800 DAL 2 HB3 polymer 1 1 52 ? ? ? 
PRD_002308 H16 H16 H 0 1 N N N 117.212 152.210 143.481 0.604   0.323  -1.334 GLY 3 H   polymer 1 1 53 ? ? ? 
PRD_002308 H17 H17 H 0 1 N N N 117.002 153.531 145.983 1.283   0.289  1.408  GLY 3 HA2 polymer 1 1 54 ? ? ? 
PRD_002308 H18 H18 H 0 1 N N N 117.027 151.754 145.722 1.212   -1.392 0.826  GLY 3 HA3 polymer 1 1 55 ? ? ? 
PRD_002308 H19 H19 H 0 1 N N N 117.000 152.766 147.820 3.622   -2.054 2.024  MEA 4 HC1 polymer 1 1 56 ? ? ? 
PRD_002308 H20 H20 H 0 1 N N N 118.063 152.294 149.189 4.569   -0.659 2.592  MEA 4 HC2 polymer 1 1 57 ? ? ? 
PRD_002308 H21 H21 H 0 1 N N N 117.908 154.023 148.727 2.798   -0.538 2.462  MEA 4 HC3 polymer 1 1 58 ? ? ? 
PRD_002308 H22 H22 H 0 1 N N N 120.078 153.381 149.178 5.058   0.014  -0.985 MEA 4 HA  polymer 1 1 59 ? ? ? 
PRD_002308 H23 H23 H 0 1 N N N 122.104 152.282 147.317 5.999   0.349  1.898  MEA 4 HB1 polymer 1 1 60 ? ? ? 
PRD_002308 H24 H24 H 0 1 N N N 121.915 152.090 149.093 6.990   0.708  0.464  MEA 4 HB2 polymer 1 1 61 ? ? ? 
PRD_002308 H25 H25 H 0 1 N N N 119.707 150.644 149.706 4.083   1.729  2.462  MEA 4 HD1 polymer 1 1 62 ? ? ? 
PRD_002308 H26 H26 H 0 1 N N N 118.911 148.335 149.347 3.040   3.954  2.298  MEA 4 HE1 polymer 1 1 63 ? ? ? 
PRD_002308 H27 H27 H 0 1 N N N 119.704 147.049 147.398 3.706   5.497  0.498  MEA 4 HZ  polymer 1 1 64 ? ? ? 
PRD_002308 H28 H28 H 0 1 N N N 121.257 148.072 145.771 5.416   4.815  -1.137 MEA 4 HE2 polymer 1 1 65 ? ? ? 
PRD_002308 H29 H29 H 0 1 N N N 122.036 150.392 146.116 6.466   2.594  -0.968 MEA 4 HD2 polymer 1 1 66 ? ? ? 
PRD_002308 H30 H30 H 0 1 N N N 121.034 157.432 148.373 7.892   -3.435 0.557  ETA 5 HA1 polymer 1 1 67 ? ? ? 
PRD_002308 H31 H31 H 0 1 N N N 121.870 156.416 147.151 7.212   -3.793 -1.048 ETA 5 HA2 polymer 1 1 68 ? ? ? 
PRD_002308 H32 H32 H 0 1 N N N 119.523 155.484 148.799 7.551   -0.998 -0.829 ETA 5 H2  polymer 1 1 69 ? ? ? 
PRD_002308 H33 H33 H 0 1 N N N 120.710 157.997 145.817 9.654   -3.897 -1.173 ETA 5 HB1 polymer 1 1 70 ? ? ? 
PRD_002308 H34 H34 H 0 1 N N N 119.586 156.595 145.818 9.085   -2.477 -2.083 ETA 5 HB2 polymer 1 1 71 ? ? ? 
PRD_002308 H35 H35 H 0 1 N N N 118.508 158.610 146.415 10.875  -1.926 -0.601 ETA 5 HO  polymer 1 1 72 ? ? ? 
# 
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_002308 N1  C1  SING N N 1  
PRD_002308 N1  H1  SING N N 2  
PRD_002308 N1  H2  SING N N 3  
PRD_002308 C1  C2  SING N N 4  
PRD_002308 C1  C3  SING N N 5  
PRD_002308 C1  H3  SING N N 6  
PRD_002308 C2  O1  DOUB N N 7  
PRD_002308 C3  C4  SING N N 8  
PRD_002308 C3  H4  SING N N 9  
PRD_002308 C3  H5  SING N N 10 
PRD_002308 C4  C5  DOUB Y N 11 
PRD_002308 C4  C6  SING Y N 12 
PRD_002308 C5  C7  SING Y N 13 
PRD_002308 C5  H6  SING N N 14 
PRD_002308 C6  C8  DOUB Y N 15 
PRD_002308 C6  H7  SING N N 16 
PRD_002308 C7  C9  DOUB Y N 17 
PRD_002308 C7  H8  SING N N 18 
PRD_002308 C8  C9  SING Y N 19 
PRD_002308 C8  H9  SING N N 20 
PRD_002308 C9  O2  SING N N 21 
PRD_002308 O2  H10 SING N N 22 
PRD_002308 N2  C10 SING N N 23 
PRD_002308 N2  H11 SING N N 24 
PRD_002308 C10 C11 SING N N 25 
PRD_002308 C10 C12 SING N N 26 
PRD_002308 C10 H12 SING N N 27 
PRD_002308 C11 H13 SING N N 28 
PRD_002308 C11 H14 SING N N 29 
PRD_002308 C11 H15 SING N N 30 
PRD_002308 C12 O3  DOUB N N 31 
PRD_002308 N3  C13 SING N N 32 
PRD_002308 N3  H16 SING N N 33 
PRD_002308 C13 C14 SING N N 34 
PRD_002308 C13 H17 SING N N 35 
PRD_002308 C13 H18 SING N N 36 
PRD_002308 C14 O4  DOUB N N 37 
PRD_002308 C15 N4  SING N N 38 
PRD_002308 C15 H19 SING N N 39 
PRD_002308 C15 H20 SING N N 40 
PRD_002308 C15 H21 SING N N 41 
PRD_002308 N4  C16 SING N N 42 
PRD_002308 C16 C17 SING N N 43 
PRD_002308 C16 C18 SING N N 44 
PRD_002308 C16 H22 SING N N 45 
PRD_002308 C17 O5  DOUB N N 46 
PRD_002308 C18 C19 SING N N 47 
PRD_002308 C18 H23 SING N N 48 
PRD_002308 C18 H24 SING N N 49 
PRD_002308 C19 C20 DOUB Y N 50 
PRD_002308 C19 C24 SING Y N 51 
PRD_002308 C20 C21 SING Y N 52 
PRD_002308 C20 H25 SING N N 53 
PRD_002308 C21 C22 DOUB Y N 54 
PRD_002308 C21 H26 SING N N 55 
PRD_002308 C22 C23 SING Y N 56 
PRD_002308 C22 H27 SING N N 57 
PRD_002308 C23 C24 DOUB Y N 58 
PRD_002308 C23 H28 SING N N 59 
PRD_002308 C24 H29 SING N N 60 
PRD_002308 C25 N5  SING N N 61 
PRD_002308 C25 C26 SING N N 62 
PRD_002308 C25 H30 SING N N 63 
PRD_002308 C25 H31 SING N N 64 
PRD_002308 N5  H32 SING N N 65 
PRD_002308 C26 O6  SING N N 66 
PRD_002308 C26 H33 SING N N 67 
PRD_002308 C26 H34 SING N N 68 
PRD_002308 O6  H35 SING N N 69 
PRD_002308 C2  N2  SING N N 70 
PRD_002308 C12 N3  SING N N 71 
PRD_002308 C14 N4  SING N N 72 
PRD_002308 C17 N5  SING N N 73 
# 
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_002308 InChI            InChI                1.06  "InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1" 
PRD_002308 InChIKey         InChI                1.06  HPZJMUBDEAMBFI-WTNAPCKOSA-N                                                                                                                                                                                              
PRD_002308 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCO"                                                                                                                                         
PRD_002308 SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[CH](Cc2ccccc2)C(=O)NCCO"                                                                                                                                               
PRD_002308 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO)NC(=O)[C@H](Cc2ccc(cc2)O)N"                                                                                                                                           
PRD_002308 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO)NC(=O)C(Cc2ccc(cc2)O)N"                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002308 
_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        "(2~{S})-2-azanyl-~{N}-[(2~{R})-1-[[2-[[(2~{S})-1-(2-hydroxyethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide" 
# 
