data_PRDCC_000841
# 
_chem_comp.id                                    PRD_000841 
_chem_comp.name                                  CARBOXYPROPYL-BETA-THIOGALACTOSIDE-LYS-PRO-LEUNH2 
_chem_comp.formula                               "C26 H48 N5 O9 S" 
_chem_comp.formula_weight                        606.752 
_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_000841 C1  C1  C 0 1 N N S 8.558  -18.596 -37.206 -6.316 -0.595 -0.650 G0S 1 C1   polymer 1 1 1  ? ? ? 
PRD_000841 C2  C2  C 0 1 N N R 7.148  -18.379 -36.689 -7.434 -1.346 -1.378 G0S 1 C2   polymer 1 1 2  ? ? ? 
PRD_000841 O1  O1  O 0 1 N N N 6.260  -18.054 -37.743 -7.289 -1.169 -2.789 G0S 1 O2   polymer 1 1 3  ? ? ? 
PRD_000841 C3  C3  C 0 1 N N R 7.135  -17.330 -35.674 -8.789 -0.789 -0.929 G0S 1 C3   polymer 1 1 4  ? ? ? 
PRD_000841 O2  O2  O 0 1 N N N 5.905  -16.726 -35.268 -9.840 -1.533 -1.548 G0S 1 O3   polymer 1 1 5  ? ? ? 
PRD_000841 C4  C4  C 0 1 N N R 8.224  -17.174 -34.779 -8.900 -0.913 0.593  G0S 1 C4   polymer 1 1 6  ? ? ? 
PRD_000841 O3  O3  O 0 1 N N N 7.864  -17.976 -33.644 -8.866 -2.292 0.964  G0S 1 O4   polymer 1 1 7  ? ? ? 
PRD_000841 C5  C5  C 0 1 N N R 9.569  -17.561 -35.351 -7.725 -0.179 1.245  G0S 1 C5   polymer 1 1 8  ? ? ? 
PRD_000841 O4  O4  O 0 1 N N N 9.496  -18.768 -36.189 -6.497 -0.725 0.761  G0S 1 O5   polymer 1 1 9  ? ? ? 
PRD_000841 C6  C6  C 0 1 N N N 10.574 -17.756 -34.318 -7.797 -0.348 2.764  G0S 1 C6   polymer 1 1 10 ? ? ? 
PRD_000841 O5  O5  O 0 1 N N N 11.869 -17.930 -34.775 -6.769 0.431  3.379  G0S 1 O6   polymer 1 1 11 ? ? ? 
PRD_000841 S1  S1  S 0 1 N N N 8.558  -20.004 -38.258 -4.711 -1.296 -1.122 G0S 1 S1   polymer 1 1 12 ? ? ? 
PRD_000841 C7  C7  C 0 1 N N N 9.853  -19.677 -39.416 -3.527 -0.198 -0.295 G0S 1 C1A  polymer 1 1 13 ? ? ? 
PRD_000841 C8  C8  C 0 1 N N N ?      ?       ?       -1.118 0.250  0.087  G0S 1 C3A  polymer 1 1 14 ? ? ? 
PRD_000841 C9  C9  C 0 1 N N N 9.733  -18.447 -40.259 -2.102 -0.662 -0.599 G0S 1 C2A  polymer 1 1 15 ? ? ? 
PRD_000841 O6  O6  O 0 1 N N N ?      ?       ?       -1.519 1.181  0.754  G0S 1 O3A  polymer 1 1 16 ? ? ? 
PRD_000841 N1  N1  N 0 1 N N N ?      ?       ?       0.206  0.032  -0.040 LYS 2 N    polymer 1 1 17 ? ? ? 
PRD_000841 C10 C10 C 0 1 N N S ?      ?       ?       1.161  0.920  0.628  LYS 2 CA   polymer 1 1 18 ? ? ? 
PRD_000841 C11 C11 C 0 1 N N N ?      ?       ?       2.453  0.180  0.864  LYS 2 C    polymer 1 1 19 ? ? ? 
PRD_000841 O7  O7  O 0 1 N N N ?      ?       ?       2.565  -0.974 0.509  LYS 2 O    polymer 1 1 20 ? ? ? 
PRD_000841 C12 C12 C 0 1 N N N ?      ?       ?       1.426  2.141  -0.255 LYS 2 CB   polymer 1 1 21 ? ? ? 
PRD_000841 C13 C13 C 0 1 N N N ?      ?       ?       0.141  2.960  -0.392 LYS 2 CG   polymer 1 1 22 ? ? ? 
PRD_000841 C14 C14 C 0 1 N N N ?      ?       ?       0.406  4.181  -1.276 LYS 2 CD   polymer 1 1 23 ? ? ? 
PRD_000841 C15 C15 C 0 1 N N N ?      ?       ?       -0.879 4.999  -1.413 LYS 2 CE   polymer 1 1 24 ? ? ? 
PRD_000841 N2  N2  N 1 1 N N N ?      ?       ?       -0.624 6.172  -2.261 LYS 2 NZ   polymer 1 1 25 ? ? ? 
PRD_000841 N3  N3  N 0 1 N N N ?      ?       ?       3.485  0.802  1.469  PRO 3 N    polymer 1 1 26 ? ? ? 
PRD_000841 C16 C16 C 0 1 N N S ?      ?       ?       4.795  0.202  1.759  PRO 3 CA   polymer 1 1 27 ? ? ? 
PRD_000841 C17 C17 C 0 1 N N N ?      ?       ?       5.469  -0.205 0.474  PRO 3 C    polymer 1 1 28 ? ? ? 
PRD_000841 O8  O8  O 0 1 N N N ?      ?       ?       4.914  -0.016 -0.588 PRO 3 O    polymer 1 1 29 ? ? ? 
PRD_000841 C18 C18 C 0 1 N N N ?      ?       ?       5.641  1.275  2.478  PRO 3 CB   polymer 1 1 30 ? ? ? 
PRD_000841 C19 C19 C 0 1 N N N ?      ?       ?       4.567  2.234  3.057  PRO 3 CG   polymer 1 1 31 ? ? ? 
PRD_000841 C20 C20 C 0 1 N N N ?      ?       ?       3.488  2.198  1.942  PRO 3 CD   polymer 1 1 32 ? ? ? 
PRD_000841 N4  N4  N 0 1 N N N ?      ?       ?       6.688  -0.779 0.505  LEU 4 N    polymer 1 1 33 ? ? ? 
PRD_000841 C21 C21 C 0 1 N N S ?      ?       ?       7.343  -1.175 -0.744 LEU 4 CA   polymer 1 1 34 ? ? ? 
PRD_000841 C22 C22 C 0 1 N N N ?      ?       ?       8.074  0.007  -1.325 LEU 4 C    polymer 1 1 35 ? ? ? 
PRD_000841 O9  O9  O 0 1 N N N ?      ?       ?       8.050  1.076  -0.752 LEU 4 O    polymer 1 1 36 ? ? ? 
PRD_000841 C23 C23 C 0 1 N N N ?      ?       ?       8.338  -2.303 -0.463 LEU 4 CB   polymer 1 1 37 ? ? ? 
PRD_000841 C24 C24 C 0 1 N N N ?      ?       ?       7.581  -3.546 0.009  LEU 4 CG   polymer 1 1 38 ? ? ? 
PRD_000841 C25 C25 C 0 1 N N N ?      ?       ?       6.694  -4.063 -1.125 LEU 4 CD1  polymer 1 1 39 ? ? ? 
PRD_000841 C26 C26 C 0 1 N N N ?      ?       ?       8.583  -4.631 0.409  LEU 4 CD2  polymer 1 1 40 ? ? ? 
PRD_000841 N5  N5  N 0 1 N N N ?      ?       ?       8.754  -0.122 -2.481 NH2 5 N    polymer 1 1 41 ? ? ? 
PRD_000841 H1  H1  H 0 1 N N N 8.835  -17.742 -37.842 -6.347 0.459  -0.925 G0S 1 H1   polymer 1 1 42 ? ? ? 
PRD_000841 H2  H2  H 0 1 N N N 6.817  -19.318 -36.221 -7.378 -2.407 -1.136 G0S 1 H2   polymer 1 1 43 ? ? ? 
PRD_000841 H3  H3  H 0 1 N N N 5.387  -17.924 -37.393 -6.450 -1.496 -3.141 G0S 1 HA   polymer 1 1 44 ? ? ? 
PRD_000841 H4  H4  H 0 1 N N N 6.078  -16.068 -34.605 -9.827 -1.504 -2.514 G0S 1 H3   polymer 1 1 45 ? ? ? 
PRD_000841 H5  H5  H 0 1 N N N 8.282  -16.121 -34.465 -9.838 -0.469 0.927  G0S 1 H4   polymer 1 1 46 ? ? ? 
PRD_000841 H6  H6  H 0 1 N N N 8.550  -17.925 -32.989 -9.581 -2.820 0.582  G0S 1 HB   polymer 1 1 47 ? ? ? 
PRD_000841 H7  H7  H 0 1 N N N 9.900  -16.730 -35.991 -7.775 0.881  0.995  G0S 1 H5   polymer 1 1 48 ? ? ? 
PRD_000841 H8  H8  H 0 1 N N N 10.561 -16.874 -33.661 -8.770 -0.014 3.122  G0S 1 H6A  polymer 1 1 49 ? ? ? 
PRD_000841 H9  H9  H 0 1 N N N 10.296 -18.648 -33.738 -7.657 -1.399 3.019  G0S 1 H6B  polymer 1 1 50 ? ? ? 
PRD_000841 H10 H10 H 0 1 N N N 12.453 -18.049 -34.035 -6.755 0.371  4.344  G0S 1 H6   polymer 1 1 51 ? ? ? 
PRD_000841 H11 H11 H 0 1 N N N 10.791 -19.596 -38.847 -3.662 0.821  -0.659 G0S 1 H1A  polymer 1 1 52 ? ? ? 
PRD_000841 H12 H12 H 0 1 N N N 9.911  -20.539 -40.097 -3.697 -0.225 0.781  G0S 1 H1B  polymer 1 1 53 ? ? ? 
PRD_000841 H13 H13 H 0 1 N N N 10.661 -18.098 -40.737 -1.966 -1.681 -0.236 G0S 1 H2A  polymer 1 1 54 ? ? ? 
PRD_000841 H14 H14 H 0 1 N N N 8.918  -18.448 -40.998 -1.932 -0.635 -1.676 G0S 1 H2B  polymer 1 1 55 ? ? ? 
PRD_000841 H15 H15 H 0 1 N N N 7.435  -16.519 -36.354 -8.865 0.260  -1.218 G0S 1 HC   polymer 1 1 56 ? ? ? 
PRD_000841 H16 H16 H 0 1 N N N ?      ?       ?       0.526  -0.712 -0.573 LYS 2 H    polymer 1 1 57 ? ? ? 
PRD_000841 H17 H17 H 0 1 N N N ?      ?       ?       0.749  1.245  1.583  LYS 2 HA   polymer 1 1 58 ? ? ? 
PRD_000841 H18 H18 H 0 1 N N N ?      ?       ?       2.203  2.756  0.199  LYS 2 HB2  polymer 1 1 59 ? ? ? 
PRD_000841 H19 H19 H 0 1 N N N ?      ?       ?       1.754  1.812  -1.241 LYS 2 HB3  polymer 1 1 60 ? ? ? 
PRD_000841 H20 H20 H 0 1 N N N ?      ?       ?       -0.635 2.344  -0.847 LYS 2 HG2  polymer 1 1 61 ? ? ? 
PRD_000841 H21 H21 H 0 1 N N N ?      ?       ?       -0.187 3.289  0.594  LYS 2 HG3  polymer 1 1 62 ? ? ? 
PRD_000841 H22 H22 H 0 1 N N N ?      ?       ?       1.183  4.796  -0.821 LYS 2 HD2  polymer 1 1 63 ? ? ? 
PRD_000841 H23 H23 H 0 1 N N N ?      ?       ?       0.734  3.851  -2.262 LYS 2 HD3  polymer 1 1 64 ? ? ? 
PRD_000841 H24 H24 H 0 1 N N N ?      ?       ?       -1.655 4.384  -1.867 LYS 2 HE2  polymer 1 1 65 ? ? ? 
PRD_000841 H25 H25 H 0 1 N N N ?      ?       ?       -1.207 5.329  -0.427 LYS 2 HE3  polymer 1 1 66 ? ? ? 
PRD_000841 H26 H26 H 0 1 N N N ?      ?       ?       0.094  6.741  -1.840 LYS 2 HZ1  polymer 1 1 67 ? ? ? 
PRD_000841 H27 H27 H 0 1 N N N ?      ?       ?       -0.321 5.867  -3.173 LYS 2 HZ2  polymer 1 1 68 ? ? ? 
PRD_000841 H28 H28 H 0 1 N N N ?      ?       ?       -1.472 6.712  -2.351 LYS 2 HZ3  polymer 1 1 69 ? ? ? 
PRD_000841 H29 H29 H 0 1 N N N ?      ?       ?       4.670  -0.668 2.404  PRO 3 HA   polymer 1 1 70 ? ? ? 
PRD_000841 H30 H30 H 0 1 N N N ?      ?       ?       6.230  0.828  3.279  PRO 3 HB2  polymer 1 1 71 ? ? ? 
PRD_000841 H31 H31 H 0 1 N N N ?      ?       ?       6.283  1.798  1.770  PRO 3 HB3  polymer 1 1 72 ? ? ? 
PRD_000841 H32 H32 H 0 1 N N N ?      ?       ?       4.172  1.854  4.000  PRO 3 HG2  polymer 1 1 73 ? ? ? 
PRD_000841 H33 H33 H 0 1 N N N ?      ?       ?       4.967  3.240  3.179  PRO 3 HG3  polymer 1 1 74 ? ? ? 
PRD_000841 H34 H34 H 0 1 N N N ?      ?       ?       3.756  2.874  1.130  PRO 3 HD2  polymer 1 1 75 ? ? ? 
PRD_000841 H35 H35 H 0 1 N N N ?      ?       ?       2.513  2.463  2.351  PRO 3 HD3  polymer 1 1 76 ? ? ? 
PRD_000841 H36 H36 H 0 1 N N N ?      ?       ?       7.131  -0.931 1.354  LEU 4 H    polymer 1 1 77 ? ? ? 
PRD_000841 H37 H37 H 0 1 N N N ?      ?       ?       6.592  -1.523 -1.454 LEU 4 HA   polymer 1 1 78 ? ? ? 
PRD_000841 H38 H38 H 0 1 N N N ?      ?       ?       8.889  -2.537 -1.374 LEU 4 HB2  polymer 1 1 79 ? ? ? 
PRD_000841 H39 H39 H 0 1 N N N ?      ?       ?       9.036  -1.986 0.312  LEU 4 HB3  polymer 1 1 80 ? ? ? 
PRD_000841 H40 H40 H 0 1 N N N ?      ?       ?       6.961  -3.289 0.868  LEU 4 HG   polymer 1 1 81 ? ? ? 
PRD_000841 H41 H41 H 0 0 N N N ?      ?       ?       7.314  -4.320 -1.984 LEU 4 HD11 polymer 1 1 82 ? ? ? 
PRD_000841 H42 H42 H 0 0 N N N ?      ?       ?       6.154  -4.949 -0.788 LEU 4 HD12 polymer 1 1 83 ? ? ? 
PRD_000841 H43 H43 H 0 0 N N N ?      ?       ?       5.980  -3.290 -1.409 LEU 4 HD13 polymer 1 1 84 ? ? ? 
PRD_000841 H44 H44 H 0 0 N N N ?      ?       ?       9.215  -4.263 1.217  LEU 4 HD21 polymer 1 1 85 ? ? ? 
PRD_000841 H45 H45 H 0 0 N N N ?      ?       ?       8.043  -5.517 0.745  LEU 4 HD22 polymer 1 1 86 ? ? ? 
PRD_000841 H46 H46 H 0 0 N N N ?      ?       ?       9.203  -4.888 -0.450 LEU 4 HD23 polymer 1 1 87 ? ? ? 
PRD_000841 H47 H47 H 0 1 N N N ?      ?       ?       8.773  -0.977 -2.939 NH2 5 HN1  polymer 1 1 88 ? ? ? 
PRD_000841 H48 H48 H 0 1 N N N ?      ?       ?       9.225  0.639  -2.855 NH2 5 HN2  polymer 1 1 89 ? ? ? 
# 
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_000841 C1  C2  SING N N 1  
PRD_000841 C1  O4  SING N N 2  
PRD_000841 C1  S1  SING N N 3  
PRD_000841 C2  O1  SING N N 4  
PRD_000841 C2  C3  SING N N 5  
PRD_000841 C3  O2  SING N N 6  
PRD_000841 C3  C4  SING N N 7  
PRD_000841 C4  O3  SING N N 8  
PRD_000841 C4  C5  SING N N 9  
PRD_000841 C5  O4  SING N N 10 
PRD_000841 C5  C6  SING N N 11 
PRD_000841 C6  O5  SING N N 12 
PRD_000841 S1  C7  SING N N 13 
PRD_000841 C7  C9  SING N N 14 
PRD_000841 C9  C8  SING N N 15 
PRD_000841 C8  O6  DOUB N N 16 
PRD_000841 C1  H1  SING N N 17 
PRD_000841 C2  H2  SING N N 18 
PRD_000841 O1  H3  SING N N 19 
PRD_000841 C4  H5  SING N N 20 
PRD_000841 O3  H6  SING N N 21 
PRD_000841 C5  H7  SING N N 22 
PRD_000841 C6  H8  SING N N 23 
PRD_000841 C6  H9  SING N N 24 
PRD_000841 O5  H10 SING N N 25 
PRD_000841 C7  H11 SING N N 26 
PRD_000841 C7  H12 SING N N 27 
PRD_000841 O2  H4  SING N N 28 
PRD_000841 C9  H13 SING N N 29 
PRD_000841 C9  H14 SING N N 30 
PRD_000841 C3  H15 SING N N 31 
PRD_000841 N1  C10 SING N N 32 
PRD_000841 N1  H16 SING N N 33 
PRD_000841 C10 C11 SING N N 34 
PRD_000841 C10 C12 SING N N 35 
PRD_000841 C10 H17 SING N N 36 
PRD_000841 C11 O7  DOUB N N 37 
PRD_000841 C12 C13 SING N N 38 
PRD_000841 C12 H18 SING N N 39 
PRD_000841 C12 H19 SING N N 40 
PRD_000841 C13 C14 SING N N 41 
PRD_000841 C13 H20 SING N N 42 
PRD_000841 C13 H21 SING N N 43 
PRD_000841 C14 C15 SING N N 44 
PRD_000841 C14 H22 SING N N 45 
PRD_000841 C14 H23 SING N N 46 
PRD_000841 C15 N2  SING N N 47 
PRD_000841 C15 H24 SING N N 48 
PRD_000841 C15 H25 SING N N 49 
PRD_000841 N2  H26 SING N N 50 
PRD_000841 N2  H27 SING N N 51 
PRD_000841 N2  H28 SING N N 52 
PRD_000841 N3  C16 SING N N 53 
PRD_000841 N3  C20 SING N N 54 
PRD_000841 C16 C17 SING N N 55 
PRD_000841 C16 C18 SING N N 56 
PRD_000841 C16 H29 SING N N 57 
PRD_000841 C17 O8  DOUB N N 58 
PRD_000841 C18 C19 SING N N 59 
PRD_000841 C18 H30 SING N N 60 
PRD_000841 C18 H31 SING N N 61 
PRD_000841 C19 C20 SING N N 62 
PRD_000841 C19 H32 SING N N 63 
PRD_000841 C19 H33 SING N N 64 
PRD_000841 C20 H34 SING N N 65 
PRD_000841 C20 H35 SING N N 66 
PRD_000841 N4  C21 SING N N 67 
PRD_000841 N4  H36 SING N N 68 
PRD_000841 C21 C22 SING N N 69 
PRD_000841 C21 C23 SING N N 70 
PRD_000841 C21 H37 SING N N 71 
PRD_000841 C22 O9  DOUB N N 72 
PRD_000841 C23 C24 SING N N 73 
PRD_000841 C23 H38 SING N N 74 
PRD_000841 C23 H39 SING N N 75 
PRD_000841 C24 C25 SING N N 76 
PRD_000841 C24 C26 SING N N 77 
PRD_000841 C24 H40 SING N N 78 
PRD_000841 C25 H41 SING N N 79 
PRD_000841 C25 H42 SING N N 80 
PRD_000841 C25 H43 SING N N 81 
PRD_000841 C26 H44 SING N N 82 
PRD_000841 C26 H45 SING N N 83 
PRD_000841 C26 H46 SING N N 84 
PRD_000841 N5  H47 SING N N 85 
PRD_000841 N5  H48 SING N N 86 
PRD_000841 C8  N1  SING N N 87 
PRD_000841 C11 N3  SING N N 88 
PRD_000841 C17 N4  SING N N 89 
PRD_000841 C22 N5  SING N N 90 
# 
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_000841 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C2N(C(=O)C(NC(=O)CCSC1OC(C(O)C(O)C1O)CO)CCCC[NH3+])CCC2)CC(C)C"                                                                                                                                                                                    
PRD_000841 InChI            InChI                1.03  "InChI=1S/C26H47N5O9S/c1-14(2)12-16(23(28)37)30-24(38)17-7-5-10-31(17)25(39)15(6-3-4-9-27)29-19(33)8-11-41-26-22(36)21(35)20(34)18(13-32)40-26/h14-18,20-22,26,32,34-36H,3-13,27H2,1-2H3,(H2,28,37)(H,29,33)(H,30,38)/p+1/t15?,16?,17?,18?,20-,21?,22+,26?/m0/s1" 
PRD_000841 InChIKey         InChI                1.03  KZHUOCMNGKNWQW-DOXSIRLXSA-O                                                                                                                                                                                                                                       
PRD_000841 SMILES_CANONICAL CACTVS               3.370 "CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)CCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(N)=O"                                                                                                                                                                 
PRD_000841 SMILES           CACTVS               3.370 "CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)CCS[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(N)=O"                                                                                                                                                                       
PRD_000841 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O"                                                                                                                                                 
PRD_000841 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)CCSC2C(C(C(C(O2)CO)O)O)O"                                                                                                                                                                                    
# 
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_000841 "SYSTEMATIC NAME" ACDLabs              12.01 "6-ammonio-N-[3-(beta-L-mannopyranosylthio)propanoyl]norleucylprolylleucinamide"                                                                                                                                               
PRD_000841 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(5S)-6-[(2S)-2-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylpropanoylamino]-6-oxidanylidene-hexyl]azanium" 
# 
