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 2011-06-04 _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 N N 55 P9C C18 H18B SING N N 56 P9C C21 C22 SING N N 57 P9C C27 C22 DOUB Y N 58 P9C C22 C23 SING Y N 59 P9C C23 C24 DOUB Y N 60 P9C C25 C24 SING Y N 61 P9C C26 C25 DOUB Y N 62 P9C C27 C26 SING Y N 63 P9C C26 H26 SING N N 64 P9C C27 H27 SING N N 65 P9C C39 C34 DOUB Y N 66 P9C C34 C36 SING Y N 67 P9C C34 H34 SING N N 68 P9C C39 C35 SING Y N 69 P9C C35 C38 DOUB Y N 70 P9C C35 H35 SING N N 71 P9C C36 C37 DOUB Y N 72 P9C C36 H36 SING N N 73 P9C C38 C37 SING Y N 74 P9C C37 H37 SING N N 75 P9C C38 H38 SING N 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 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" P9C InChI InChI 1.03 "InChI=1S/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" P9C InChIKey InChI 1.03 WDRJLSQVOAFEDA-ZORPPZNDSA-N # 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 P9C "SYSTEMATIC NAME" ACDLabs 10.04 "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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P9C "Create component" 2009-01-30 RCSB P9C "Modify aromatic_flag" 2011-06-04 RCSB P9C "Modify descriptor" 2011-06-04 RCSB #