data_PRDCC_001096
# 
_chem_comp.id                                    PRD_001096 
_chem_comp.name                                  TMC-95A 
_chem_comp.formula                               "C33 H38 N6 O10" 
_chem_comp.formula_weight                        678.689 
_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_001096 C1  C1  C 0 1 N N N 57.953 -135.830 31.420 -0.080 -1.713 2.530  1QQ 1 C42  polymer 1 1 1  ? ? ? 
PRD_001096 C2  C2  C 0 1 N N N 56.890 -136.641 30.795 -1.061 -2.606 1.851  1QQ 1 C44  polymer 1 1 2  ? ? ? 
PRD_001096 C3  C3  C 0 1 N N S 57.068 -137.430 29.569 -2.420 -2.834 2.460  1QQ 1 C46  polymer 1 1 3  ? ? ? 
PRD_001096 C4  C4  C 0 1 N N N 56.558 -138.866 29.822 -3.399 -1.783 1.932  1QQ 1 C48  polymer 1 1 4  ? ? ? 
PRD_001096 C5  C5  C 0 1 N N N 56.240 -136.704 28.480 -2.920 -4.231 2.086  1QQ 1 C47  polymer 1 1 5  ? ? ? 
PRD_001096 C6  C6  C 0 1 N N N 56.352 -137.467 27.168 -4.241 -4.510 2.805  1QQ 1 C49  polymer 1 1 6  ? ? ? 
PRD_001096 O1  O1  O 0 1 N N N 55.796 -136.673 31.331 -0.766 -3.148 0.812  1QQ 1 O45  polymer 1 1 7  ? ? ? 
PRD_001096 O2  O2  O 0 1 N N N 59.096 -135.794 30.903 -0.375 -1.168 3.574  1QQ 1 O43  polymer 1 1 8  ? ? ? 
PRD_001096 N1  N1  N 0 1 N N N 57.577 -135.173 32.575 1.138  -1.513 1.988  TYR 2 N    polymer 1 1 9  ? ? ? 
PRD_001096 C7  C7  C 0 1 N N S 58.463 -134.335 33.372 2.102  -0.635 2.655  TYR 2 CA   polymer 1 1 10 ? ? ? 
PRD_001096 C8  C8  C 0 1 N N N 59.569 -135.145 34.065 1.927  0.773  2.151  TYR 2 C    polymer 1 1 11 ? ? ? 
PRD_001096 O3  O3  O 0 1 N N N 59.501 -136.354 33.999 2.625  1.204  1.257  TYR 2 O    polymer 1 1 12 ? ? ? 
PRD_001096 C9  C9  C 0 1 N N N 57.697 -133.741 34.509 3.520  -1.126 2.364  TYR 2 CB   polymer 1 1 13 ? ? ? 
PRD_001096 C10 C10 C 0 1 Y N N 56.940 -134.766 35.319 3.583  -1.726 0.983  TYR 2 CG   polymer 1 1 14 ? ? ? 
PRD_001096 C11 C11 C 0 1 Y N N 57.556 -135.462 36.353 2.744  -1.255 -0.005 TYR 2 CD1  polymer 1 1 15 ? ? ? 
PRD_001096 C12 C12 C 0 1 Y N N 55.578 -135.093 35.012 4.476  -2.748 0.710  TYR 2 CD2  polymer 1 1 16 ? ? ? 
PRD_001096 C13 C13 C 0 1 Y N N 56.823 -136.393 37.112 2.827  -1.775 -1.295 TYR 2 CE1  polymer 1 1 17 ? ? ? 
PRD_001096 C14 C14 C 0 1 Y N N 54.872 -136.049 35.819 4.559  -3.279 -0.565 TYR 2 CE2  polymer 1 1 18 ? ? ? 
PRD_001096 C15 C15 C 0 1 Y N N 55.512 -136.692 36.859 3.745  -2.790 -1.576 TYR 2 CZ   polymer 1 1 19 ? ? ? 
PRD_001096 O4  O4  O 0 1 N N N 54.888 -137.631 37.651 3.840  -3.296 -2.833 TYR 2 OH   polymer 1 1 20 ? ? ? 
PRD_001096 N2  N2  N 0 1 N N N 60.589 -134.489 34.779 0.960  1.557  2.725  ASN 3 N    polymer 1 1 21 ? ? ? 
PRD_001096 C16 C16 C 0 1 N N S 61.657 -135.189 35.475 0.846  2.918  2.146  ASN 3 CA   polymer 1 1 22 ? ? ? 
PRD_001096 C17 C17 C 0 1 N N N 61.223 -135.306 36.896 -0.367 2.970  1.255  ASN 3 C    polymer 1 1 23 ? ? ? 
PRD_001096 O5  O5  O 0 1 N N N 60.426 -134.482 37.308 -1.360 3.572  1.606  ASN 3 O    polymer 1 1 24 ? ? ? 
PRD_001096 C18 C18 C 0 1 N N N 62.944 -134.326 35.456 2.098  3.232  1.326  ASN 3 CB   polymer 1 1 25 ? ? ? 
PRD_001096 C19 C19 C 0 1 N N N 63.601 -134.233 34.070 2.098  4.691  0.946  ASN 3 CG   polymer 1 1 26 ? ? ? 
PRD_001096 O6  O6  O 0 1 N N N 64.660 -133.454 34.192 1.186  5.409  1.298  ASN 3 OD1  polymer 1 1 27 ? ? ? 
PRD_001096 N3  N3  N 0 1 N N N 62.750 -133.723 33.042 3.111  5.198  0.216  ASN 3 ND2  polymer 1 1 28 ? ? ? 
PRD_001096 C20 C20 C 0 1 Y N N 59.284 -138.196 39.136 -0.128 -0.146 -2.951 R4K 4 C50  polymer 1 1 29 ? ? ? 
PRD_001096 C21 C21 C 0 1 Y N N 58.714 -138.097 40.451 0.235  -0.198 -4.278 R4K 4 C51  polymer 1 1 30 ? ? ? 
PRD_001096 C22 C22 C 0 1 Y N N 57.511 -137.397 40.597 1.425  -0.802 -4.652 R4K 4 C52  polymer 1 1 31 ? ? ? 
PRD_001096 C23 C23 C 0 1 Y N N 56.931 -136.873 39.449 2.264  -1.331 -3.691 R4K 4 C53  polymer 1 1 32 ? ? ? 
PRD_001096 C24 C24 C 0 1 Y N N 57.503 -137.004 38.195 1.925  -1.250 -2.346 R4K 4 C54  polymer 1 1 33 ? ? ? 
PRD_001096 C25 C25 C 0 1 Y N N 58.712 -137.714 38.049 0.686  -0.697 -1.971 R4K 4 C55  polymer 1 1 34 ? ? ? 
PRD_001096 N4  N4  N 0 1 N N N 59.488 -137.995 36.941 0.052  -0.640 -0.731 R4K 4 N31  polymer 1 1 35 ? ? ? 
PRD_001096 C26 C26 C 0 1 N N N 60.529 -138.661 37.290 -1.174 -0.094 -0.809 R4K 4 C32  polymer 1 1 36 ? ? ? 
PRD_001096 O7  O7  O 0 1 N N N 61.446 -139.096 36.599 -2.003 -0.038 0.075  R4K 4 O33  polymer 1 1 37 ? ? ? 
PRD_001096 N5  N5  N 0 1 N N N 61.808 -136.319 37.633 -0.338 2.332  0.051  R4K 4 N    polymer 1 1 38 ? ? ? 
PRD_001096 C27 C27 C 0 1 N N S 61.605 -136.569 39.071 -1.547 2.471  -0.790 R4K 4 CA   polymer 1 1 39 ? ? ? 
PRD_001096 C28 C28 C 0 1 N N N 62.603 -135.871 39.873 -2.667 1.653  -0.201 R4K 4 C    polymer 1 1 40 ? ? ? 
PRD_001096 O8  O8  O 0 1 N N N 63.739 -135.795 39.343 -2.739 1.499  0.999  R4K 4 O    polymer 1 1 41 ? ? ? 
PRD_001096 C29 C29 C 0 1 N N R 61.633 -138.070 39.499 -1.233 1.969  -2.202 R4K 4 CB   polymer 1 1 42 ? ? ? 
PRD_001096 O9  O9  O 0 1 N N N 61.482 -138.261 40.944 0.084  2.380  -2.573 R4K 4 O34  polymer 1 1 43 ? ? ? 
PRD_001096 C30 C30 C 0 1 N N S 60.486 -138.848 38.779 -1.317 0.440  -2.222 R4K 4 C29  polymer 1 1 44 ? ? ? 
PRD_001096 O10 O10 O 0 1 N N N 60.535 -140.213 39.210 -2.541 0.007  -2.811 R4K 4 O30  polymer 1 1 45 ? ? ? 
PRD_001096 C31 C31 C 0 1 N N N 64.994 -134.283 41.263 -5.442 -0.012 -2.747 AKK 5 CA   polymer 1 1 46 ? ? ? 
PRD_001096 C32 C32 C 0 1 N N N 63.958 -134.192 42.336 -5.458 -0.304 -1.269 AKK 5 CB   polymer 1 1 47 ? ? ? 
PRD_001096 C33 C33 C 0 1 N N N 62.722 -134.714 42.209 -4.556 0.244  -0.478 AKK 5 CC   polymer 1 1 48 ? ? ? 
PRD_001096 N6  N6  N 0 1 N N N 62.181 -135.414 41.138 -3.589 1.093  -1.009 AKK 5 ND   polymer 1 1 49 ? ? ? 
PRD_001096 H1  H1  H 0 1 N N N 58.127 -137.458 29.272 -2.350 -2.752 3.545  1QQ 1 H46  polymer 1 1 50 ? ? ? 
PRD_001096 H2  H2  H 0 0 N N N 56.686 -139.467 28.910 -4.382 -1.948 2.372  1QQ 1 H481 polymer 1 1 51 ? ? ? 
PRD_001096 H3  H3  H 0 0 N N N 57.132 -139.319 30.644 -3.043 -0.788 2.199  1QQ 1 H482 polymer 1 1 52 ? ? ? 
PRD_001096 H4  H4  H 0 0 N N N 55.492 -138.834 30.093 -3.468 -1.865 0.847  1QQ 1 H483 polymer 1 1 53 ? ? ? 
PRD_001096 H5  H5  H 0 0 N N N 55.185 -136.659 28.790 -3.075 -4.284 1.008  1QQ 1 H471 polymer 1 1 54 ? ? ? 
PRD_001096 H6  H6  H 0 0 N N N 56.626 -135.683 28.345 -2.180 -4.973 2.384  1QQ 1 H472 polymer 1 1 55 ? ? ? 
PRD_001096 H7  H7  H 0 0 N N N 55.765 -136.953 26.393 -4.087 -4.456 3.882  1QQ 1 H491 polymer 1 1 56 ? ? ? 
PRD_001096 H8  H8  H 0 0 N N N 57.407 -137.512 26.859 -4.981 -3.767 2.507  1QQ 1 H492 polymer 1 1 57 ? ? ? 
PRD_001096 H9  H9  H 0 0 N N N 55.966 -138.488 27.304 -4.597 -5.504 2.538  1QQ 1 H493 polymer 1 1 58 ? ? ? 
PRD_001096 H10 H10 H 0 1 N N N 56.632 -135.280 32.885 1.376  -1.952 1.156  TYR 2 H    polymer 1 1 59 ? ? ? 
PRD_001096 H11 H11 H 0 1 N N N 58.912 -133.542 32.757 1.928  -0.658 3.731  TYR 2 HA   polymer 1 1 60 ? ? ? 
PRD_001096 H12 H12 H 0 1 N N N 58.404 -133.223 35.174 4.213  -0.287 2.426  TYR 2 HB2  polymer 1 1 61 ? ? ? 
PRD_001096 H13 H13 H 0 1 N N N 56.977 -133.015 34.103 3.800  -1.880 3.100  TYR 2 HB3  polymer 1 1 62 ? ? ? 
PRD_001096 H14 H14 H 0 1 N N N 58.599 -135.288 36.574 2.023  -0.483 0.222  TYR 2 HD1  polymer 1 1 63 ? ? ? 
PRD_001096 H15 H15 H 0 1 N N N 55.084 -134.621 34.175 5.111  -3.133 1.495  TYR 2 HD2  polymer 1 1 64 ? ? ? 
PRD_001096 H16 H16 H 0 1 N N N 53.835 -136.266 35.611 5.258  -4.075 -0.773 TYR 2 HE2  polymer 1 1 65 ? ? ? 
PRD_001096 H17 H17 H 0 1 N N N 53.988 -137.739 37.366 4.478  -2.835 -3.395 TYR 2 HH   polymer 1 1 66 ? ? ? 
PRD_001096 H18 H18 H 0 1 N N N 60.579 -133.490 34.809 0.395  1.247  3.450  ASN 3 H    polymer 1 1 67 ? ? ? 
PRD_001096 H19 H19 H 0 1 N N N 61.852 -136.178 35.035 0.741  3.648  2.949  ASN 3 HA   polymer 1 1 68 ? ? ? 
PRD_001096 H20 H20 H 0 1 N N N 62.686 -133.309 35.788 2.986  3.011  1.918  ASN 3 HB2  polymer 1 1 69 ? ? ? 
PRD_001096 H21 H21 H 0 1 N N N 63.669 -134.767 36.156 2.103  2.622  0.422  ASN 3 HB3  polymer 1 1 70 ? ? ? 
PRD_001096 H22 H22 H 0 0 N N N 63.006 -132.893 32.547 3.841  4.624  -0.065 ASN 3 HD21 polymer 1 1 71 ? ? ? 
PRD_001096 H23 H23 H 0 0 N N N 61.898 -134.196 32.818 3.111  6.136  -0.028 ASN 3 HD22 polymer 1 1 72 ? ? ? 
PRD_001096 H24 H24 H 0 1 N N N 59.200 -138.550 41.303 -0.410 0.233  -5.030 R4K 4 H51  polymer 1 1 73 ? ? ? 
PRD_001096 H25 H25 H 0 1 N N N 57.051 -137.269 41.566 1.696  -0.859 -5.695 R4K 4 H52  polymer 1 1 74 ? ? ? 
PRD_001096 H26 H26 H 0 1 N N N 55.995 -136.341 39.538 3.187  -1.810 -3.986 R4K 4 H53  polymer 1 1 75 ? ? ? 
PRD_001096 H27 H27 H 0 1 N N N 59.271 -137.720 36.004 0.451  -0.959 0.094  R4K 4 H31  polymer 1 1 76 ? ? ? 
PRD_001096 H28 H28 H 0 1 N N N 62.425 -136.938 37.146 0.432  1.818  -0.238 R4K 4 H    polymer 1 1 77 ? ? ? 
PRD_001096 H29 H29 H 0 1 N N N 60.614 -136.178 39.345 -1.843 3.519  -0.832 R4K 4 HA   polymer 1 1 78 ? ? ? 
PRD_001096 H30 H30 H 0 1 N N N 62.592 -138.499 39.174 -1.955 2.384  -2.905 R4K 4 HB2  polymer 1 1 79 ? ? ? 
PRD_001096 H31 H31 H 0 1 N N N 61.506 -139.189 41.145 0.211  3.339  -2.577 R4K 4 H34  polymer 1 1 80 ? ? ? 
PRD_001096 H32 H32 H 0 1 N N N 60.915 -140.749 38.524 -2.659 -0.953 -2.813 R4K 4 H30  polymer 1 1 81 ? ? ? 
PRD_001096 H33 H33 H 0 1 N N N 65.916 -133.786 41.599 -4.490 -0.334 -3.171 AKK 5 HA1  polymer 1 1 82 ? ? ? 
PRD_001096 H34 H34 H 0 1 N N N 65.206 -135.341 41.047 -6.256 -0.550 -3.233 AKK 5 HA2  polymer 1 1 83 ? ? ? 
PRD_001096 H35 H35 H 0 1 N N N 64.623 -133.790 40.352 -5.567 1.058  -2.908 AKK 5 HA3  polymer 1 1 84 ? ? ? 
PRD_001096 H36 H36 H 0 1 N N N 64.211 -133.685 43.255 -6.209 -0.962 -0.857 AKK 5 HB1  polymer 1 1 85 ? ? ? 
PRD_001096 H37 H37 H 0 1 N N N 62.064 -134.569 43.053 -4.568 0.035  0.581  AKK 5 HC1  polymer 1 1 86 ? ? ? 
PRD_001096 H38 H38 H 0 0 N N N 61.228 -135.663 41.313 -3.578 1.281  -1.961 AKK 5 HND2 polymer 1 1 87 ? ? ? 
# 
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_001096 C1  C2  SING N N 1  
PRD_001096 C1  O2  DOUB N N 2  
PRD_001096 C2  C3  SING N N 3  
PRD_001096 C2  O1  DOUB N N 4  
PRD_001096 C3  C4  SING N N 5  
PRD_001096 C3  C5  SING N N 6  
PRD_001096 C3  H1  SING N N 7  
PRD_001096 C4  H2  SING N N 8  
PRD_001096 C4  H3  SING N N 9  
PRD_001096 C4  H4  SING N N 10 
PRD_001096 C5  C6  SING N N 11 
PRD_001096 C5  H5  SING N N 12 
PRD_001096 C5  H6  SING N N 13 
PRD_001096 C6  H7  SING N N 14 
PRD_001096 C6  H8  SING N N 15 
PRD_001096 C6  H9  SING N N 16 
PRD_001096 N1  C7  SING N N 17 
PRD_001096 N1  H10 SING N N 18 
PRD_001096 C7  C8  SING N N 19 
PRD_001096 C7  C9  SING N N 20 
PRD_001096 C7  H11 SING N N 21 
PRD_001096 C8  O3  DOUB N N 22 
PRD_001096 C9  C10 SING N N 23 
PRD_001096 C9  H12 SING N N 24 
PRD_001096 C9  H13 SING N N 25 
PRD_001096 C10 C11 DOUB Y N 26 
PRD_001096 C10 C12 SING Y N 27 
PRD_001096 C11 C13 SING Y N 28 
PRD_001096 C11 H14 SING N N 29 
PRD_001096 C12 C14 DOUB Y N 30 
PRD_001096 C12 H15 SING N N 31 
PRD_001096 C13 C15 DOUB Y N 32 
PRD_001096 C14 C15 SING Y N 33 
PRD_001096 C14 H16 SING N N 34 
PRD_001096 C15 O4  SING N N 35 
PRD_001096 O4  H17 SING N N 36 
PRD_001096 N2  C16 SING N N 37 
PRD_001096 N2  H18 SING N N 38 
PRD_001096 C16 C17 SING N N 39 
PRD_001096 C16 C18 SING N N 40 
PRD_001096 C16 H19 SING N N 41 
PRD_001096 C17 O5  DOUB N N 42 
PRD_001096 C18 C19 SING N N 43 
PRD_001096 C18 H20 SING N N 44 
PRD_001096 C18 H21 SING N N 45 
PRD_001096 C19 O6  DOUB N N 46 
PRD_001096 C19 N3  SING N N 47 
PRD_001096 N3  H22 SING N N 48 
PRD_001096 N3  H23 SING N N 49 
PRD_001096 C20 C21 DOUB Y N 50 
PRD_001096 C20 C25 SING Y N 51 
PRD_001096 C20 C30 SING N N 52 
PRD_001096 C21 C22 SING Y N 53 
PRD_001096 C21 H24 SING N N 54 
PRD_001096 C22 C23 DOUB Y N 55 
PRD_001096 C22 H25 SING N N 56 
PRD_001096 C23 C24 SING Y N 57 
PRD_001096 C23 H26 SING N N 58 
PRD_001096 C24 C25 DOUB Y N 59 
PRD_001096 C25 N4  SING N N 60 
PRD_001096 N4  C26 SING N N 61 
PRD_001096 N4  H27 SING N N 62 
PRD_001096 C26 O7  DOUB N N 63 
PRD_001096 C26 C30 SING N N 64 
PRD_001096 N5  C27 SING N N 65 
PRD_001096 N5  H28 SING N N 66 
PRD_001096 C27 C28 SING N N 67 
PRD_001096 C27 C29 SING N N 68 
PRD_001096 C27 H29 SING N N 69 
PRD_001096 C28 O8  DOUB N N 70 
PRD_001096 C29 O9  SING N N 71 
PRD_001096 C29 C30 SING N N 72 
PRD_001096 C29 H30 SING N N 73 
PRD_001096 O9  H31 SING N N 74 
PRD_001096 C30 O10 SING N N 75 
PRD_001096 O10 H32 SING N N 76 
PRD_001096 C31 H33 SING N N 77 
PRD_001096 C31 H34 SING N N 78 
PRD_001096 C31 H35 SING N N 79 
PRD_001096 C32 C31 SING N N 80 
PRD_001096 C33 C32 DOUB N N 81 
PRD_001096 N6  C33 SING N Z 82 
PRD_001096 C32 H36 SING N N 83 
PRD_001096 C33 H37 SING N N 84 
PRD_001096 N6  H38 SING N N 85 
PRD_001096 C1  N1  SING N N 86 
PRD_001096 C8  N2  SING N N 87 
PRD_001096 C13 C24 SING N N 88 
PRD_001096 C17 N5  SING N N 89 
PRD_001096 C28 N6  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_001096 InChI            InChI                1.03  "InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15?,20?,21?,25?,27?,33-/m0/s1" 
PRD_001096 InChIKey         InChI                1.03  ZIAXNZCTODBCKW-FGKZKZRFSA-N                                                                                                                                                                                                                                                                                           
PRD_001096 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C"                                                                                                                                                                                               
PRD_001096 SMILES           CACTVS               3.370 "CC[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)NC=CC"                                                                                                                                                                                                        
PRD_001096 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O"                                                                                                                                                                                             
PRD_001096 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(=O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O)O)O"                                                                                                                                                                                                                        
# 
