data_PRDCC_001066
# 
_chem_comp.id                                    PRD_001066 
_chem_comp.name                                  "Muramyl tetrapeptide" 
_chem_comp.formula                               "C30 H53 N8 O13" 
_chem_comp.formula_weight                        733.788 
_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_001066 C1  C1  C 0 1 N N S 9.237  -21.134 78.296 ? ? ? MUB 1 C1    polymer 1 1 1   ? ? ? 
PRD_001066 C2  C2  C 0 1 N N R 8.555  -20.832 76.976 ? ? ? MUB 1 C2    polymer 1 1 2   ? ? ? 
PRD_001066 C3  C3  C 0 1 N N R 7.715  -22.049 76.595 ? ? ? MUB 1 C3    polymer 1 1 3   ? ? ? 
PRD_001066 C4  C4  C 0 1 N N S 8.587  -23.300 76.612 ? ? ? MUB 1 C4    polymer 1 1 4   ? ? ? 
PRD_001066 C5  C5  C 0 1 N N R 9.427  -23.420 77.900 ? ? ? MUB 1 C5    polymer 1 1 5   ? ? ? 
PRD_001066 C6  C6  C 0 1 N N N 10.444 -24.584 77.895 ? ? ? MUB 1 C6    polymer 1 1 6   ? ? ? 
PRD_001066 C7  C7  C 0 1 N N N 7.877  -18.759 75.925 ? ? ? MUB 1 C7    polymer 1 1 7   ? ? ? 
PRD_001066 C8  C8  C 0 1 N N N 7.475  -17.319 76.183 ? ? ? MUB 1 C8    polymer 1 1 8   ? ? ? 
PRD_001066 C9  C9  C 0 1 N N R 5.693  -21.689 75.204 ? ? ? MUB 1 C9    polymer 1 1 9   ? ? ? 
PRD_001066 C10 C10 C 0 1 N N N 5.291  -21.060 73.885 ? ? ? MUB 1 C10   polymer 1 1 10  ? ? ? 
PRD_001066 C11 C11 C 0 1 N N N 5.043  -23.035 75.303 ? ? ? MUB 1 C11   polymer 1 1 11  ? ? ? 
PRD_001066 O1  O1  O 0 1 N N N 8.304  -21.373 79.293 ? ? ? MUB 1 O1    polymer 1 1 12  ? ? ? 
PRD_001066 O2  O2  O 0 1 N N N 7.093  -21.836 75.333 ? ? ? MUB 1 O3    polymer 1 1 13  ? ? ? 
PRD_001066 O3  O3  O 0 1 N N N 7.770  -24.403 76.392 ? ? ? MUB 1 O4    polymer 1 1 14  ? ? ? 
PRD_001066 O4  O4  O 0 1 N N N 10.089 -22.240 78.193 ? ? ? MUB 1 O5    polymer 1 1 15  ? ? ? 
PRD_001066 O5  O5  O 0 1 N N N 10.518 -25.154 79.163 ? ? ? MUB 1 O6    polymer 1 1 16  ? ? ? 
PRD_001066 O6  O6  O 0 1 N N N 8.244  -19.082 74.793 ? ? ? MUB 1 O7    polymer 1 1 17  ? ? ? 
PRD_001066 O7  O7  O 0 1 N N N 4.340  -21.502 73.236 ? ? ? MUB 1 O11   polymer 1 1 18  ? ? ? 
PRD_001066 N1  N1  N 0 1 N N N 7.792  -19.580 76.984 ? ? ? MUB 1 N2    polymer 1 1 19  ? ? ? 
PRD_001066 N2  N2  N 0 1 N N N 6.011  -20.002 73.474 ? ? ? ALA 2 N     polymer 1 1 20  ? ? ? 
PRD_001066 C12 C12 C 0 1 N N S 5.696  -19.335 72.210 ? ? ? ALA 2 CA    polymer 1 1 21  ? ? ? 
PRD_001066 C13 C13 C 0 1 N N N 6.146  -20.123 70.977 ? ? ? ALA 2 C     polymer 1 1 22  ? ? ? 
PRD_001066 O8  O8  O 0 1 N N N 6.991  -21.015 71.079 ? ? ? ALA 2 O     polymer 1 1 23  ? ? ? 
PRD_001066 C14 C14 C 0 1 N N N 6.353  -17.990 72.254 ? ? ? ALA 2 CB    polymer 1 1 24  ? ? ? 
PRD_001066 C15 C15 C 0 1 N N N 4.756  -21.531 68.289 ? ? ? ZGL 3 CD    polymer 1 1 25  ? ? ? 
PRD_001066 N3  N3  N 0 1 N N N 5.579  -19.809 69.803 ? ? ? ZGL 3 N     polymer 1 1 26  ? ? ? 
PRD_001066 O9  O9  O 0 1 N N N 3.593  -21.188 68.523 ? ? ? ZGL 3 O2    polymer 1 1 27  ? ? ? 
PRD_001066 N4  N4  N 0 1 N N N 5.076  -22.720 67.746 ? ? ? ZGL 3 N1    polymer 1 1 28  ? ? ? 
PRD_001066 C16 C16 C 0 1 N N R 5.881  -20.577 68.603 ? ? ? ZGL 3 CA    polymer 1 1 29  ? ? ? 
PRD_001066 C17 C17 C 0 1 N N N 6.007  -19.593 67.442 ? ? ? ZGL 3 CB    polymer 1 1 30  ? ? ? 
PRD_001066 C18 C18 C 0 1 N N N 7.364  -18.008 66.182 ? ? ? ZGL 3 C     polymer 1 1 31  ? ? ? 
PRD_001066 C19 C19 C 0 1 N N N 7.203  -18.656 67.579 ? ? ? ZGL 3 CG    polymer 1 1 32  ? ? ? 
PRD_001066 O10 O10 O 0 1 N N N 6.370  -17.559 65.610 ? ? ? ZGL 3 O     polymer 1 1 33  ? ? ? 
PRD_001066 O11 O11 O 0 1 N N N 11.949 -18.570 57.951 ? ? ? ALY 4 OH    polymer 1 1 34  ? ? ? 
PRD_001066 C20 C20 C 0 1 N N N 12.390 -17.661 58.834 ? ? ? ALY 4 CH    polymer 1 1 35  ? ? ? 
PRD_001066 C21 C21 C 0 1 N N N 13.099 -16.415 58.321 ? ? ? ALY 4 CH3   polymer 1 1 36  ? ? ? 
PRD_001066 N5  N5  N 0 1 N N N 12.243 -17.774 60.062 ? ? ? ALY 4 NZ    polymer 1 1 37  ? ? ? 
PRD_001066 C22 C22 C 0 1 N N N 12.633 -16.737 61.011 ? ? ? ALY 4 CE    polymer 1 1 38  ? ? ? 
PRD_001066 C23 C23 C 0 1 N N N 12.181 -17.098 62.421 ? ? ? ALY 4 CD    polymer 1 1 39  ? ? ? 
PRD_001066 C24 C24 C 0 1 N N N 10.679 -17.351 62.530 ? ? ? ALY 4 CG    polymer 1 1 40  ? ? ? 
PRD_001066 C25 C25 C 0 1 N N N 10.330 -17.803 63.959 ? ? ? ALY 4 CB    polymer 1 1 41  ? ? ? 
PRD_001066 C26 C26 C 0 1 N N S 8.873  -17.641 64.278 ? ? ? ALY 4 CA    polymer 1 1 42  ? ? ? 
PRD_001066 N6  N6  N 0 1 N N N 8.613  -18.009 65.680 ? ? ? ALY 4 N     polymer 1 1 43  ? ? ? 
PRD_001066 C27 C27 C 0 1 N N N 7.979  -18.480 63.328 ? ? ? ALY 4 C     polymer 1 1 44  ? ? ? 
PRD_001066 O12 O12 O 0 1 N N N 7.407  -17.989 62.333 ? ? ? ALY 4 O     polymer 1 1 45  ? ? ? 
PRD_001066 N7  N7  N 0 1 N N N 7.890  -19.756 63.681 ? ? ? DAL 5 N     polymer 1 1 46  ? ? ? 
PRD_001066 C28 C28 C 0 1 N N R 7.103  -20.645 62.820 ? ? ? DAL 5 CA    polymer 1 1 47  ? ? ? 
PRD_001066 C29 C29 C 0 1 N N N 6.684  -21.866 63.567 ? ? ? DAL 5 CB    polymer 1 1 48  ? ? ? 
PRD_001066 C30 C30 C 0 1 N N N 7.860  -21.048 61.598 ? ? ? DAL 5 C     polymer 1 1 49  ? ? ? 
PRD_001066 O13 O13 O 0 1 N N N 9.097  -21.156 61.585 ? ? ? DAL 5 O     polymer 1 1 50  ? ? ? 
PRD_001066 N8  N8  N 0 1 N N N 7.077  -21.302 60.541 ? ? ? NH2 6 N     polymer 1 1 51  ? ? ? 
PRD_001066 H1  H1  H 0 1 N N N 9.833  -20.250 78.567 ? ? ? MUB 1 H1    polymer 1 1 52  ? ? ? 
PRD_001066 H2  H2  H 0 1 N N N 9.346  -20.737 76.217 ? ? ? MUB 1 H2    polymer 1 1 53  ? ? ? 
PRD_001066 H3  H3  H 0 1 N N N 7.217  -19.341 77.766 ? ? ? MUB 1 HN2   polymer 1 1 54  ? ? ? 
PRD_001066 H4  H4  H 0 1 N N N 7.578  -16.737 75.255 ? ? ? MUB 1 H81   polymer 1 1 55  ? ? ? 
PRD_001066 H5  H5  H 0 1 N N N 6.429  -17.286 76.522 ? ? ? MUB 1 H82   polymer 1 1 56  ? ? ? 
PRD_001066 H6  H6  H 0 1 N N N 8.126  -16.890 76.959 ? ? ? MUB 1 H83   polymer 1 1 57  ? ? ? 
PRD_001066 H7  H7  H 0 1 N N N 6.937  -22.172 77.363 ? ? ? MUB 1 H3    polymer 1 1 58  ? ? ? 
PRD_001066 H8  H8  H 0 1 N N N 5.311  -21.056 76.019 ? ? ? MUB 1 H9    polymer 1 1 59  ? ? ? 
PRD_001066 H9  H9  H 0 0 N N N 5.323  -23.509 76.255 ? ? ? MUB 1 H111  polymer 1 1 60  ? ? ? 
PRD_001066 H10 H10 H 0 0 N N N 3.950  -22.918 75.259 ? ? ? MUB 1 H112  polymer 1 1 61  ? ? ? 
PRD_001066 H11 H11 H 0 0 N N N 5.378  -23.666 74.467 ? ? ? MUB 1 H113  polymer 1 1 62  ? ? ? 
PRD_001066 H12 H12 H 0 1 N N N 9.296  -23.211 75.775 ? ? ? MUB 1 H4A   polymer 1 1 63  ? ? ? 
PRD_001066 H13 H13 H 0 1 N N N 8.718  -23.631 78.715 ? ? ? MUB 1 H5    polymer 1 1 64  ? ? ? 
PRD_001066 H14 H14 H 0 1 N N N 10.122 -25.347 77.171 ? ? ? MUB 1 H61   polymer 1 1 65  ? ? ? 
PRD_001066 H15 H15 H 0 1 N N N 11.435 -24.201 77.609 ? ? ? MUB 1 H62   polymer 1 1 66  ? ? ? 
PRD_001066 H16 H16 H 0 1 N N N 11.144 -25.868 79.154 ? ? ? MUB 1 HO6   polymer 1 1 67  ? ? ? 
PRD_001066 H17 H17 H 0 1 N N N 8.296  -25.194 76.399 ? ? ? MUB 1 H4    polymer 1 1 68  ? ? ? 
PRD_001066 H18 H18 H 0 1 N N N 4.232  -20.990 72.443 ? ? ? MUB 1 "H1'" polymer 1 1 69  ? ? ? 
PRD_001066 H19 H19 H 0 1 N N N 8.753  -21.560 80.109 ? ? ? MUB 1 HO1   polymer 1 1 70  ? ? ? 
PRD_001066 H20 H20 H 0 1 N N N 6.960  -20.310 73.407 ? ? ? ALA 2 H     polymer 1 1 71  ? ? ? 
PRD_001066 H21 H21 H 0 1 N N N 4.608  -19.190 72.144 ? ? ? ALA 2 HA    polymer 1 1 72  ? ? ? 
PRD_001066 H22 H22 H 0 1 N N N 6.143  -17.448 71.320 ? ? ? ALA 2 HB1   polymer 1 1 73  ? ? ? 
PRD_001066 H23 H23 H 0 1 N N N 5.959  -17.417 73.106 ? ? ? ALA 2 HB2   polymer 1 1 74  ? ? ? 
PRD_001066 H24 H24 H 0 1 N N N 7.440  -18.116 72.368 ? ? ? ALA 2 HB3   polymer 1 1 75  ? ? ? 
PRD_001066 H25 H25 H 0 1 N N N 4.942  -19.040 69.751 ? ? ? ZGL 3 H     polymer 1 1 76  ? ? ? 
PRD_001066 H26 H26 H 0 1 N N N 4.356  -23.373 67.512 ? ? ? ZGL 3 HN1   polymer 1 1 77  ? ? ? 
PRD_001066 H27 H27 H 0 0 N N N 6.034  -22.950 67.576 ? ? ? ZGL 3 HN1A  polymer 1 1 78  ? ? ? 
PRD_001066 H28 H28 H 0 1 N N N 6.823  -21.133 68.723 ? ? ? ZGL 3 HA    polymer 1 1 79  ? ? ? 
PRD_001066 H29 H29 H 0 1 N N N 6.115  -20.165 66.509 ? ? ? ZGL 3 HB    polymer 1 1 80  ? ? ? 
PRD_001066 H30 H30 H 0 1 N N N 5.090  -18.986 67.396 ? ? ? ZGL 3 HBA   polymer 1 1 81  ? ? ? 
PRD_001066 H31 H31 H 0 1 N N N 7.007  -17.888 68.342 ? ? ? ZGL 3 HG    polymer 1 1 82  ? ? ? 
PRD_001066 H32 H32 H 0 1 N N N 8.107  -19.220 67.850 ? ? ? ZGL 3 HGA   polymer 1 1 83  ? ? ? 
PRD_001066 H33 H33 H 0 0 N N N 13.148 -16.447 57.223 ? ? ? ALY 4 HH31  polymer 1 1 84  ? ? ? 
PRD_001066 H34 H34 H 0 0 N N N 12.543 -15.520 58.637 ? ? ? ALY 4 HH32  polymer 1 1 85  ? ? ? 
PRD_001066 H35 H35 H 0 0 N N N 14.118 -16.378 58.733 ? ? ? ALY 4 HH33  polymer 1 1 86  ? ? ? 
PRD_001066 H36 H36 H 0 1 N N N 11.838 -18.616 60.417 ? ? ? ALY 4 HZ    polymer 1 1 87  ? ? ? 
PRD_001066 H37 H37 H 0 1 N N N 13.728 -16.630 60.999 ? ? ? ALY 4 HE3   polymer 1 1 88  ? ? ? 
PRD_001066 H38 H38 H 0 1 N N N 12.169 -15.785 60.716 ? ? ? ALY 4 HE2   polymer 1 1 89  ? ? ? 
PRD_001066 H39 H39 H 0 1 N N N 12.712 -18.009 62.735 ? ? ? ALY 4 HD3   polymer 1 1 90  ? ? ? 
PRD_001066 H40 H40 H 0 1 N N N 12.445 -16.269 63.095 ? ? ? ALY 4 HD2   polymer 1 1 91  ? ? ? 
PRD_001066 H41 H41 H 0 1 N N N 10.134 -16.424 62.297 ? ? ? ALY 4 HG3   polymer 1 1 92  ? ? ? 
PRD_001066 H42 H42 H 0 1 N N N 10.388 -18.137 61.817 ? ? ? ALY 4 HG2   polymer 1 1 93  ? ? ? 
PRD_001066 H43 H43 H 0 1 N N N 10.598 -18.864 64.068 ? ? ? ALY 4 HB3   polymer 1 1 94  ? ? ? 
PRD_001066 H44 H44 H 0 1 N N N 10.915 -17.202 64.671 ? ? ? ALY 4 HB2   polymer 1 1 95  ? ? ? 
PRD_001066 H45 H45 H 0 1 N N N 8.606  -16.583 64.138 ? ? ? ALY 4 HA    polymer 1 1 96  ? ? ? 
PRD_001066 H46 H46 H 0 1 N N N 9.379  -18.264 66.270 ? ? ? ALY 4 H     polymer 1 1 97  ? ? ? 
PRD_001066 H47 H47 H 0 1 N N N 8.343  -20.099 64.504 ? ? ? DAL 5 H     polymer 1 1 98  ? ? ? 
PRD_001066 H48 H48 H 0 1 N N N 6.197  -20.110 62.501 ? ? ? DAL 5 HA    polymer 1 1 99  ? ? ? 
PRD_001066 H49 H49 H 0 1 N N N 6.096  -22.518 62.904 ? ? ? DAL 5 HB1   polymer 1 1 100 ? ? ? 
PRD_001066 H50 H50 H 0 1 N N N 7.576  -22.407 63.916 ? ? ? DAL 5 HB2   polymer 1 1 101 ? ? ? 
PRD_001066 H51 H51 H 0 1 N N N 6.071  -21.574 64.432 ? ? ? DAL 5 HB3   polymer 1 1 102 ? ? ? 
PRD_001066 H52 H52 H 0 1 N N N 7.484  -21.598 59.677 ? ? ? NH2 6 HN1   polymer 1 1 103 ? ? ? 
PRD_001066 H53 H53 H 0 1 N N N 6.086  -21.196 60.616 ? ? ? NH2 6 HN2   polymer 1 1 104 ? ? ? 
# 
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_001066 C1  C2  SING N N 1   
PRD_001066 C2  C3  SING N N 2   
PRD_001066 C3  C4  SING N N 3   
PRD_001066 C4  C5  SING N N 4   
PRD_001066 C5  C6  SING N N 5   
PRD_001066 C7  C8  SING N N 6   
PRD_001066 C9  C10 SING N N 7   
PRD_001066 C9  C11 SING N N 8   
PRD_001066 C1  O1  SING N N 9   
PRD_001066 C3  O2  SING N N 10  
PRD_001066 C9  O2  SING N N 11  
PRD_001066 C4  O3  SING N N 12  
PRD_001066 C1  O4  SING N N 13  
PRD_001066 C5  O4  SING N N 14  
PRD_001066 C6  O5  SING N N 15  
PRD_001066 C7  O6  DOUB N N 16  
PRD_001066 C10 O7  SING N N 17  
PRD_001066 C2  N1  SING N N 18  
PRD_001066 C7  N1  SING N N 19  
PRD_001066 C1  H1  SING N N 20  
PRD_001066 C2  H2  SING N N 21  
PRD_001066 N1  H3  SING N N 22  
PRD_001066 C8  H4  SING N N 23  
PRD_001066 C8  H5  SING N N 24  
PRD_001066 C8  H6  SING N N 25  
PRD_001066 C3  H7  SING N N 26  
PRD_001066 C9  H8  SING N N 27  
PRD_001066 C11 H9  SING N N 28  
PRD_001066 C11 H10 SING N N 29  
PRD_001066 C11 H11 SING N N 30  
PRD_001066 C4  H12 SING N N 31  
PRD_001066 C5  H13 SING N N 32  
PRD_001066 C6  H14 SING N N 33  
PRD_001066 C6  H15 SING N N 34  
PRD_001066 O5  H16 SING N N 35  
PRD_001066 O3  H17 SING N N 36  
PRD_001066 O7  H18 SING N N 37  
PRD_001066 O1  H19 SING N N 38  
PRD_001066 N2  C12 SING N N 39  
PRD_001066 N2  H20 SING N N 40  
PRD_001066 C12 C13 SING N N 41  
PRD_001066 C12 C14 SING N N 42  
PRD_001066 C12 H21 SING N N 43  
PRD_001066 C13 O8  DOUB N N 44  
PRD_001066 C14 H22 SING N N 45  
PRD_001066 C14 H23 SING N N 46  
PRD_001066 C14 H24 SING N N 47  
PRD_001066 N4  C15 SING N N 48  
PRD_001066 C15 O9  DOUB N N 49  
PRD_001066 C15 C16 SING N N 50  
PRD_001066 N3  C16 SING N N 51  
PRD_001066 N3  H25 SING N N 52  
PRD_001066 N4  H26 SING N N 53  
PRD_001066 N4  H27 SING N N 54  
PRD_001066 C17 C16 SING N N 55  
PRD_001066 C16 H28 SING N N 56  
PRD_001066 C17 C19 SING N N 57  
PRD_001066 C17 H29 SING N N 58  
PRD_001066 C17 H30 SING N N 59  
PRD_001066 C19 C18 SING N N 60  
PRD_001066 O10 C18 DOUB N N 61  
PRD_001066 C19 H31 SING N N 62  
PRD_001066 C19 H32 SING N N 63  
PRD_001066 O11 C20 DOUB N N 64  
PRD_001066 C20 C21 SING N N 65  
PRD_001066 C20 N5  SING N N 66  
PRD_001066 C21 H33 SING N N 67  
PRD_001066 C21 H34 SING N N 68  
PRD_001066 C21 H35 SING N N 69  
PRD_001066 N5  C22 SING N N 70  
PRD_001066 N5  H36 SING N N 71  
PRD_001066 C22 C23 SING N N 72  
PRD_001066 C22 H37 SING N N 73  
PRD_001066 C22 H38 SING N N 74  
PRD_001066 C23 C24 SING N N 75  
PRD_001066 C23 H39 SING N N 76  
PRD_001066 C23 H40 SING N N 77  
PRD_001066 C24 C25 SING N N 78  
PRD_001066 C24 H41 SING N N 79  
PRD_001066 C24 H42 SING N N 80  
PRD_001066 C25 C26 SING N N 81  
PRD_001066 C25 H43 SING N N 82  
PRD_001066 C25 H44 SING N N 83  
PRD_001066 C26 N6  SING N N 84  
PRD_001066 C26 C27 SING N N 85  
PRD_001066 C26 H45 SING N N 86  
PRD_001066 N6  H46 SING N N 87  
PRD_001066 C27 O12 DOUB N N 88  
PRD_001066 N7  C28 SING N N 89  
PRD_001066 N7  H47 SING N N 90  
PRD_001066 C28 C29 SING N N 91  
PRD_001066 C28 C30 SING N N 92  
PRD_001066 C28 H48 SING N N 93  
PRD_001066 C29 H49 SING N N 94  
PRD_001066 C29 H50 SING N N 95  
PRD_001066 C29 H51 SING N N 96  
PRD_001066 C30 O13 DOUB N N 97  
PRD_001066 N8  H52 SING N N 98  
PRD_001066 N8  H53 SING N N 99  
PRD_001066 C10 N2  SING N N 100 
PRD_001066 C13 N3  SING N N 101 
PRD_001066 C18 N6  SING N N 102 
PRD_001066 C27 N7  SING N N 103 
PRD_001066 C30 N8  SING N N 104 
# 
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_001066 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(NC(=O)CCC(C(=O)N)NC(=O)C(NC(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C)CCCCNC(=O)C)C"                                                                                                                                                                                                     
PRD_001066 InChI            InChI                1.03  "InChI=1S/C30H54N8O13/c1-13(25(31)44)34-29(48)19(8-6-7-11-33-16(4)40)37-21(42)10-9-18(26(32)45)38-27(46)14(2)35-28(47)15(3)50-24-22(36-17(5)41)30(49)51-20(12-39)23(24)43/h13-15,18-20,22-24,28,30,35,39,43,47,49H,6-12H2,1-5H3,(H2,31,44)(H2,32,45)(H,33,40)(H,34,48)(H,36,41)(H,37,42)(H,38,46)" 
PRD_001066 InChIKey         InChI                1.03  OWQXSXWLNWVBSX-UHFFFAOYSA-N                                                                                                                                                                                                                                                                        
PRD_001066 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)[C](O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C)C(N)=O)C(N)=O"                                                                                                                                                      
PRD_001066 SMILES           CACTVS               3.370 "C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)[C](O)N[CH](C)C(=O)N[CH](CCC(=O)N[CH](CCCCNC(C)=O)C(=O)N[CH](C)C(N)=O)C(N)=O"                                                                                                                                                                     
PRD_001066 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)N)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)N[C]([C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O"                                                                                                                                                        
PRD_001066 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)N)NC(=O)C(CCCCNC(=O)C)NC(=O)CCC(C(=O)N)NC(=O)C(C)N[C](C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)O"                                                                                                                                                                                                   
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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_001066 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N~5~-[(2S)-6-(acetylamino)-1-{[(2R)-1-amino-1-oxopropan-2-yl]amino}-1-oxohexan-2-yl]-2-{[(2S)-2-{[(1R,2S)-2-{[(2R,3R,4S,5S,6S)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-1-hydroxypropyl]amino}propanoyl]amino}pentanediamide (non-preferred name)" 
PRD_001066 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-N'-[(2S)-6-acetamido-1-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-1-oxidanyl-propyl]amino]propanoyl]amino]pentanediamide"                       
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