data_P9C
# 
_chem_comp.id                                    P9C 
_chem_comp.name                                  "3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-30 
_chem_comp.pdbx_modified_date                    2009-03-13 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        519.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P9C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3G11 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
P9C O16  O16  O 0 1 N N N 62.783 37.414 43.741 3.690  -1.220 -2.458 O16  P9C 1  
P9C O19  O19  O 0 1 N N N 58.986 36.706 48.280 0.795  0.529  2.291  O19  P9C 2  
P9C O20  O20  O 0 1 N N N 56.554 38.738 45.041 -2.251 -0.339 -0.625 O20  P9C 3  
P9C O30  O30  O 0 1 N N N 57.706 41.480 41.847 -5.196 -3.156 1.126  O30  P9C 4  
P9C O31  O31  O 0 1 N N N 55.925 37.083 42.598 -3.944 1.299  0.011  O31  P9C 5  
P9C O32  O32  O 0 1 N N N 53.806 36.395 41.346 -7.665 1.986  -1.746 O32  P9C 6  
P9C O33  O33  O 0 1 N N N 52.729 37.805 40.001 -5.637 2.697  -1.184 O33  P9C 7  
P9C N28  N28  N 0 1 N N N 57.840 38.902 43.196 -3.295 -1.140 1.162  N28  P9C 8  
P9C C1   C1   C 0 1 N N N 57.672 38.658 44.489 -2.174 -0.863 0.466  C1   P9C 9  
P9C C2   C2   C 0 1 N N N 58.889 38.283 45.290 -0.825 -1.203 1.045  C2   P9C 10 
P9C C3   C3   C 0 1 N N N 58.903 36.764 45.403 0.271  -0.787 0.062  C3   P9C 11 
P9C C4   C4   C 0 1 N N S 60.086 36.140 46.201 1.655  -1.011 0.709  C4   P9C 12 
P9C C5   C5   C 0 1 N N N 60.045 36.564 47.700 1.773  -0.035 1.865  C5   P9C 13 
P9C C6   C6   C 0 1 N N N 61.330 36.801 48.422 3.137  0.208  2.468  C6   P9C 14 
P9C C7   C7   C 0 1 N N R 62.477 35.958 47.897 4.054  0.699  1.338  C7   P9C 15 
P9C C8   C8   C 0 1 N N S 62.690 36.108 46.408 4.083  -0.313 0.221  C8   P9C 16 
P9C C9   C9   C 0 1 N N R 61.429 36.664 45.647 2.727  -0.733 -0.320 C9   P9C 17 
P9C C10  C10  C 0 1 N N S 61.653 36.576 44.098 2.849  -1.797 -1.411 C10  P9C 18 
P9C C11  C11  C 0 1 N N N 62.179 35.218 43.608 3.749  -2.981 -0.987 C11  P9C 19 
P9C C12  C12  C 0 1 N N S 63.556 35.220 44.316 5.105  -2.230 -0.800 C12  P9C 20 
P9C C13  C13  C 0 1 N N N 63.293 34.775 45.789 4.938  -1.546 0.589  C13  P9C 21 
P9C C14  C14  C 0 1 N N N 63.798 37.087 45.929 4.889  0.226  -0.997 C14  P9C 22 
P9C C15  C15  C 0 1 N N S 63.905 36.746 44.403 4.998  -1.077 -1.843 C15  P9C 23 
P9C C17  C17  C 0 1 N N N 65.183 37.239 43.661 6.148  -1.059 -2.852 C17  P9C 24 
P9C C18  C18  C 0 1 N N N 59.926 34.591 46.155 1.686  -2.431 1.268  C18  P9C 25 
P9C C21  C21  C 0 1 N N N 53.702 37.517 40.788 -6.454 1.796  -1.186 C21  P9C 26 
P9C C22  C22  C 0 1 Y N N 54.771 38.631 41.032 -6.120 0.498  -0.578 C22  P9C 27 
P9C C23  C23  C 0 1 Y N N 55.817 38.317 41.948 -4.860 0.298  0.005  C23  P9C 28 
P9C C24  C24  C 0 1 Y N N 56.808 39.275 42.237 -4.553 -0.931 0.576  C24  P9C 29 
P9C C25  C25  C 0 1 Y N N 56.772 40.526 41.612 -5.496 -1.956 0.567  C25  P9C 30 
P9C C26  C26  C 0 1 Y N N 55.733 40.831 40.691 -6.744 -1.753 -0.011 C26  P9C 31 
P9C C27  C27  C 0 1 Y N N 54.746 39.902 40.412 -7.060 -0.538 -0.575 C27  P9C 32 
P9C C34  C34  C 0 1 Y N N 64.234 37.325 49.117 4.381  3.142  0.903  C34  P9C 33 
P9C C35  C35  C 0 1 Y N N 64.336 34.918 49.248 2.285  2.145  0.316  C35  P9C 34 
P9C C36  C36  C 0 1 Y N N 65.369 37.434 49.938 3.929  4.365  0.442  C36  P9C 35 
P9C C37  C37  C 0 1 Y N N 65.980 36.275 50.414 2.655  4.477  -0.082 C37  P9C 36 
P9C C38  C38  C 0 1 Y N N 65.473 35.017 50.064 1.833  3.367  -0.145 C38  P9C 37 
P9C C39  C39  C 0 1 Y N N 63.717 36.066 48.773 3.561  2.032  0.835  C39  P9C 38 
P9C HO30 HO30 H 0 0 N N N 57.924 41.489 42.771 -5.353 -3.197 2.079  HO30 P9C 39 
P9C HO31 HO31 H 0 0 N N N 55.949 36.386 41.953 -3.992 1.872  0.788  HO31 P9C 40 
P9C HO32 HO32 H 0 0 N N N 53.076 35.844 41.089 -7.838 2.855  -2.133 HO32 P9C 41 
P9C HN28 HN28 H 0 0 N N N 58.772 38.822 42.842 -3.231 -1.484 2.066  HN28 P9C 42 
P9C H2   H2   H 0 1 N N N 59.800 38.635 44.785 -0.689 -0.671 1.987  H2   P9C 43 
P9C H2A  H2A  H 0 1 N N N 58.858 38.747 46.287 -0.766 -2.277 1.222  H2A  P9C 44 
P9C H3   H3   H 0 1 N N N 57.974 36.467 45.912 0.193  -1.387 -0.845 H3   P9C 45 
P9C H3A  H3A  H 0 1 N N N 59.010 36.391 44.374 0.154  0.267  -0.189 H3A  P9C 46 
P9C H6   H6   H 0 1 N N N 61.600 37.861 48.305 3.068  0.973  3.241  H6   P9C 47 
P9C H6A  H6A  H 0 1 N N N 61.172 36.521 49.474 3.531  -0.712 2.892  H6A  P9C 48 
P9C H7   H7   H 0 1 N N N 62.186 34.901 47.989 5.067  0.820  1.733  H7   P9C 49 
P9C H9   H9   H 0 1 N N N 61.322 37.739 45.857 2.356  0.177  -0.879 H9   P9C 50 
P9C H10  H10  H 0 1 N N N 60.670 36.828 43.673 1.886  -2.114 -1.811 H10  P9C 51 
P9C H11  H11  H 0 1 N N N 61.541 34.374 43.908 3.444  -3.490 -0.086 H11  P9C 52 
P9C H11A H11A H 0 0 N N N 62.214 35.095 42.515 3.835  -3.712 -1.806 H11A P9C 53 
P9C H12  H12  H 0 1 N N N 64.316 34.595 43.823 5.991  -2.854 -0.900 H12  P9C 54 
P9C H13  H13  H 0 1 N N N 64.213 34.455 46.300 5.909  -1.238 0.990  H13  P9C 55 
P9C H13A H13A H 0 0 N N N 62.635 33.898 45.883 4.429  -2.196 1.297  H13A P9C 56 
P9C H14  H14  H 0 1 N N N 63.519 38.138 46.097 4.333  0.993  -1.533 H14  P9C 57 
P9C H14A H14A H 0 0 N N N 64.748 36.973 46.471 5.869  0.582  -0.685 H14A P9C 58 
P9C H17  H17  H 0 1 N N N 64.964 37.355 42.589 6.026  -0.211 -3.526 H17  P9C 59 
P9C H17A H17A H 0 0 N N N 65.498 38.207 44.078 7.096  -0.969 -2.322 H17A P9C 60 
P9C H17B H17B H 0 0 N N N 65.990 36.503 43.792 6.141  -1.985 -3.428 H17B P9C 61 
P9C H18  H18  H 0 1 N N N 59.888 34.257 45.108 1.528  -3.144 0.458  H18  P9C 62 
P9C H18A H18A H 0 0 N N N 60.782 34.119 46.660 2.655  -2.618 1.732  H18A P9C 63 
P9C H18B H18B H 0 0 N N N 58.995 34.304 46.665 0.898  -2.546 2.011  H18B P9C 64 
P9C H26  H26  H 0 1 N N N 55.714 41.795 40.205 -7.470 -2.553 -0.015 H26  P9C 65 
P9C H27  H27  H 0 1 N N N 53.955 40.148 39.719 -8.032 -0.386 -1.019 H27  P9C 66 
P9C H34  H34  H 0 1 N N N 63.754 38.219 48.747 5.376  3.054  1.313  H34  P9C 67 
P9C H35  H35  H 0 1 N N N 63.942 33.947 48.989 1.643  1.278  0.267  H35  P9C 68 
P9C H36  H36  H 0 1 N N N 65.764 38.405 50.197 4.571  5.232  0.491  H36  P9C 69 
P9C H37  H37  H 0 1 N N N 66.847 36.347 51.054 2.301  5.432  -0.442 H37  P9C 70 
P9C H38  H38  H 0 1 N N N 65.958 34.121 50.423 0.836  3.456  -0.551 H38  P9C 71 
# 
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 
P9C O16 C10  SING N N 1  
P9C O16 C15  SING N N 2  
P9C C5  O19  DOUB N N 3  
P9C C1  O20  DOUB N N 4  
P9C C25 O30  SING N N 5  
P9C O30 HO30 SING N N 6  
P9C C23 O31  SING N N 7  
P9C O31 HO31 SING N N 8  
P9C C21 O32  SING N N 9  
P9C O32 HO32 SING N N 10 
P9C O33 C21  DOUB N N 11 
P9C C24 N28  SING N N 12 
P9C N28 C1   SING N N 13 
P9C N28 HN28 SING N N 14 
P9C C1  C2   SING N N 15 
P9C C2  C3   SING N N 16 
P9C C2  H2   SING N N 17 
P9C C2  H2A  SING N N 18 
P9C C3  C4   SING N N 19 
P9C C3  H3   SING N N 20 
P9C C3  H3A  SING N N 21 
P9C C9  C4   SING N N 22 
P9C C18 C4   SING N N 23 
P9C C4  C5   SING N N 24 
P9C C5  C6   SING N N 25 
P9C C7  C6   SING N N 26 
P9C C6  H6   SING N N 27 
P9C C6  H6A  SING N N 28 
P9C C8  C7   SING N N 29 
P9C C7  C39  SING N N 30 
P9C C7  H7   SING N N 31 
P9C C9  C8   SING N N 32 
P9C C13 C8   SING N N 33 
P9C C14 C8   SING N N 34 
P9C C10 C9   SING N N 35 
P9C C9  H9   SING N N 36 
P9C C11 C10  SING N N 37 
P9C C10 H10  SING N N 38 
P9C C11 C12  SING N N 39 
P9C C11 H11  SING N N 40 
P9C C11 H11A SING N N 41 
P9C C12 C15  SING N N 42 
P9C C12 C13  SING N N 43 
P9C C12 H12  SING N N 44 
P9C C13 H13  SING N N 45 
P9C C13 H13A SING N N 46 
P9C C15 C14  SING N N 47 
P9C C14 H14  SING N N 48 
P9C C14 H14A SING N N 49 
P9C C17 C15  SING N N 50 
P9C C17 H17  SING N N 51 
P9C C17 H17A SING N N 52 
P9C C17 H17B SING N N 53 
P9C C18 H18  SING N N 54 
P9C C18 H18A SING Y N 55 
P9C C18 H18B SING N N 56 
P9C C21 C22  SING Y N 57 
P9C C27 C22  DOUB N N 58 
P9C C22 C23  SING N N 59 
P9C C23 C24  DOUB Y N 60 
P9C C25 C24  SING Y N 61 
P9C C26 C25  DOUB N N 62 
P9C C27 C26  SING Y N 63 
P9C C26 H26  SING Y N 64 
P9C C27 H27  SING N N 65 
P9C C39 C34  DOUB Y N 66 
P9C C34 C36  SING N N 67 
P9C C34 H34  SING Y N 68 
P9C C39 C35  SING N N 69 
P9C C35 C38  DOUB Y N 70 
P9C C35 H35  SING N N 71 
P9C C36 C37  DOUB N N 72 
P9C C36 H36  SING Y N 73 
P9C C38 C37  SING N N 74 
P9C C37 H37  SING Y N 75 
P9C C38 H38  SING Y N 76 
# 
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 
P9C SMILES           ACDLabs              10.04 O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)CC(c2ccccc2)C46C3C5OC(C)(C4)C(C5)C6)C 
P9C InChI            InChI                1.02b 
InChI=1/C30H33NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,17,19,21,26,32,35H,10-15H2,1-2H3,(H,31,34)(H,36,37)/t17-,19-,21+,26+,28-,29+,30+/m1/s1/f/h31,36H 
P9C InChIKey         InChI                1.02b WDRJLSQVOAFEDA-RIGOYXALDG 
P9C SMILES_CANONICAL CACTVS               3.341 C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[C@@H]4c6ccccc6 
P9C SMILES           CACTVS               3.341 C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C[CH]4c6ccccc6 
P9C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C[C@@H]4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2 
P9C SMILES           "OpenEye OEToolkits" 1.5.0 CC12CC34CC1CC(C3C(C(=O)CC4c5ccccc5)(C)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O)O2 
# 
_pdbx_chem_comp_identifier.comp_id           P9C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid" 
# 
