data_N32 # _chem_comp.id N32 _chem_comp.name "2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Platencin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 425.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N32 _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 4F32 _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 N32 C1 C1 C 0 1 N N S -32.524 12.890 -30.205 -4.266 2.321 -0.380 C1 N32 1 N32 O19 O19 O 0 1 N N N -33.265 11.220 -24.402 -1.833 -2.861 1.330 O19 N32 2 N32 O20 O20 O 0 1 N N N -30.557 7.957 -25.310 1.599 -0.064 1.162 O20 N32 3 N32 N28 N28 N 0 1 N N N -29.918 7.993 -27.506 1.929 -0.721 -0.931 N28 N32 4 N32 C11 C11 C 0 1 N N N -30.678 8.379 -26.478 1.125 -0.458 0.117 C11 N32 5 N32 C2 C2 C 0 1 N N N -31.705 9.429 -26.844 -0.364 -0.652 -0.008 C2 N32 6 N32 C3 C3 C 0 1 N N N -31.231 10.788 -26.354 -1.040 -0.285 1.315 C3 N32 7 N32 C4 C4 C 0 1 N N S -32.255 11.939 -26.479 -2.547 -0.595 1.226 C4 N32 8 N32 C5 C5 C 0 1 N N N -33.359 11.866 -25.445 -2.709 -2.087 0.999 C5 N32 9 N32 C6 C6 C 0 1 N N N -34.609 12.628 -25.668 -3.941 -2.568 0.372 C6 N32 10 N32 C7 C7 C 0 1 N N N -34.875 13.158 -26.868 -4.781 -1.738 -0.229 C7 N32 11 N32 C8 C8 C 0 1 N N S -33.962 13.064 -28.073 -4.568 -0.256 -0.295 C8 N32 12 N32 C9 C9 C 0 1 N N R -32.862 11.993 -27.896 -3.139 0.134 0.034 C9 N32 13 N32 C10 C10 C 0 1 N N N -31.853 12.130 -29.036 -2.974 1.647 0.109 C10 N32 14 N32 C14 C14 C 0 1 N N N -34.857 12.598 -29.213 -4.841 0.212 -1.748 C14 N32 15 N32 C15 C15 C 0 1 N N N -33.900 12.316 -30.354 -4.626 1.719 -1.730 C15 N32 16 N32 C17 C17 C 0 1 N N N -34.246 11.536 -31.343 -4.740 2.457 -2.806 C17 N32 17 N32 C18 C18 C 0 1 N N N -31.556 13.245 -26.037 -3.201 -0.202 2.549 C18 N32 18 N32 C28 C28 C 0 1 N N N -33.397 14.429 -28.448 -5.592 0.444 0.597 C28 N32 19 N32 C29 C29 C 0 1 N N N -32.609 14.342 -29.757 -5.375 1.954 0.614 C29 N32 20 N32 O30 O30 O 0 1 N N N -29.950 5.545 -28.830 3.555 -2.775 -1.836 O30 N32 21 N32 O31 O31 O 0 1 N N N -27.786 8.575 -25.785 3.128 1.468 0.280 O31 N32 22 N32 O32 O32 O 0 1 N N N -25.629 7.727 -24.673 7.264 1.729 0.760 O32 N32 23 N32 O33 O33 O 0 1 N N N -24.864 5.775 -25.121 5.234 2.590 1.024 O33 N32 24 N32 C21 C21 C 0 1 N N N -25.687 6.670 -25.317 5.925 1.675 0.620 C21 N32 25 N32 C22 C22 C 0 1 Y N N -26.829 6.430 -26.243 5.299 0.509 -0.024 C22 N32 26 N32 C23 C23 C 0 1 Y N N -27.826 7.371 -26.437 3.905 0.450 -0.171 C23 N32 27 N32 C24 C24 C 0 1 Y N N -28.912 7.077 -27.278 3.323 -0.654 -0.780 C24 N32 28 N32 C25 C25 C 0 1 Y N N -28.935 5.803 -27.976 4.124 -1.696 -1.241 C25 N32 29 N32 C26 C26 C 0 1 Y N N -27.903 4.904 -27.772 5.505 -1.635 -1.093 C26 N32 30 N32 C27 C27 C 0 1 Y N N -26.885 5.218 -26.891 6.092 -0.542 -0.496 C27 N32 31 N32 H1 H1 H 0 1 N N N -31.938 12.789 -31.130 -4.140 3.399 -0.449 H1 N32 32 N32 H2 H2 H 0 1 N N N -30.075 8.361 -28.423 1.545 -0.956 -1.790 H2 N32 33 N32 H3 H3 H 0 1 N N N -31.830 9.455 -27.937 -0.749 -0.012 -0.802 H3 N32 34 N32 H4 H4 H 0 1 N N N -32.667 9.183 -26.371 -0.576 -1.694 -0.247 H4 N32 35 N32 H5 H5 H 0 1 N N N -30.961 10.689 -25.292 -0.597 -0.867 2.123 H5 N32 36 N32 H6 H6 H 0 1 N N N -30.339 11.065 -26.935 -0.898 0.777 1.513 H6 N32 37 N32 H7 H7 H 0 1 N N N -35.311 12.757 -24.857 -4.171 -3.628 0.406 H7 N32 38 N32 H8 H8 H 0 1 N N N -35.807 13.691 -26.985 -5.672 -2.149 -0.689 H8 N32 39 N32 H9 H9 H 0 1 N N N -33.360 11.024 -28.047 -2.527 -0.177 -0.849 H9 N32 40 N32 H10 H10 H 0 1 N N N -31.540 11.131 -29.375 -2.151 1.951 -0.544 H10 N32 41 N32 H11 H11 H 0 1 N N N -30.974 12.691 -28.686 -2.761 1.970 1.126 H11 N32 42 N32 H12 H12 H 0 1 N N N -35.574 13.385 -29.492 -4.135 -0.260 -2.427 H12 N32 43 N32 H13 H13 H 0 1 N N N -35.405 11.687 -28.930 -5.866 -0.019 -2.028 H13 N32 44 N32 H14 H14 H 0 1 N N N -35.226 11.082 -31.355 -4.576 3.523 -2.749 H14 N32 45 N32 H15 H15 H 0 1 N N N -33.552 11.345 -32.148 -4.997 1.999 -3.750 H15 N32 46 N32 H16 H16 H 0 1 N N N -31.154 13.120 -25.021 -3.173 0.882 2.662 H16 N32 47 N32 H17 H17 H 0 1 N N N -30.734 13.474 -26.731 -4.237 -0.541 2.557 H17 N32 48 N32 H18 H18 H 0 1 N N N -32.283 14.071 -26.045 -2.661 -0.668 3.374 H18 N32 49 N32 H19 H19 H 0 1 N N N -32.729 14.777 -27.646 -6.592 0.255 0.182 H19 N32 50 N32 H20 H20 H 0 1 N N N -34.225 15.142 -28.571 -5.573 0.044 1.602 H20 N32 51 N32 H21 H21 H 0 1 N N N -31.594 14.737 -29.601 -5.087 2.270 1.615 H21 N32 52 N32 H22 H22 H 0 1 N N N -33.118 14.935 -30.531 -6.302 2.455 0.327 H22 N32 53 N32 H23 H23 H 0 1 N N N -30.556 6.277 -28.833 3.323 -3.486 -1.222 H23 N32 54 N32 H24 H24 H 0 1 N N N -28.644 8.770 -25.425 2.970 2.161 -0.375 H24 N32 55 N32 H25 H25 H 0 1 N N N -24.896 7.691 -24.070 7.629 2.515 1.189 H25 N32 56 N32 H26 H26 H 0 1 N N N -27.893 3.961 -28.299 6.121 -2.446 -1.452 H26 N32 57 N32 H27 H27 H 0 1 N N N -26.110 4.489 -26.706 7.166 -0.501 -0.384 H27 N32 58 # # 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 N32 C17 C15 DOUB N N 1 N32 C15 C1 SING N N 2 N32 C15 C14 SING N N 3 N32 C1 C29 SING N N 4 N32 C1 C10 SING N N 5 N32 C29 C28 SING N N 6 N32 C14 C8 SING N N 7 N32 C10 C9 SING N N 8 N32 O30 C25 SING N N 9 N32 C28 C8 SING N N 10 N32 C8 C9 SING N N 11 N32 C8 C7 SING N N 12 N32 C25 C26 DOUB Y N 13 N32 C25 C24 SING Y N 14 N32 C9 C4 SING N N 15 N32 C26 C27 SING Y N 16 N32 N28 C24 SING N N 17 N32 N28 C11 SING N N 18 N32 C24 C23 DOUB Y N 19 N32 C27 C22 DOUB Y N 20 N32 C7 C6 DOUB N N 21 N32 C2 C11 SING N N 22 N32 C2 C3 SING N N 23 N32 C4 C3 SING N N 24 N32 C4 C18 SING N N 25 N32 C4 C5 SING N N 26 N32 C11 O20 DOUB N N 27 N32 C23 C22 SING Y N 28 N32 C23 O31 SING N N 29 N32 C22 C21 SING N N 30 N32 C6 C5 SING N N 31 N32 C5 O19 DOUB N N 32 N32 C21 O33 DOUB N N 33 N32 C21 O32 SING N N 34 N32 C1 H1 SING N N 35 N32 N28 H2 SING N N 36 N32 C2 H3 SING N N 37 N32 C2 H4 SING N N 38 N32 C3 H5 SING N N 39 N32 C3 H6 SING N N 40 N32 C6 H7 SING N N 41 N32 C7 H8 SING N N 42 N32 C9 H9 SING N N 43 N32 C10 H10 SING N N 44 N32 C10 H11 SING N N 45 N32 C14 H12 SING N N 46 N32 C14 H13 SING N N 47 N32 C17 H14 SING N N 48 N32 C17 H15 SING N N 49 N32 C18 H16 SING N N 50 N32 C18 H17 SING N N 51 N32 C18 H18 SING N N 52 N32 C28 H19 SING N N 53 N32 C28 H20 SING N N 54 N32 C29 H21 SING N N 55 N32 C29 H22 SING N N 56 N32 O30 H23 SING N N 57 N32 O31 H24 SING N N 58 N32 O32 H25 SING N N 59 N32 C26 H26 SING N N 60 N32 C27 H27 SING N N 61 # # 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 N32 SMILES ACDLabs 12.01 "O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)C=CC42CCC(/C(=C)C2)CC34)C" N32 InChI InChI 1.03 "InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1" N32 InChIKey InChI 1.03 DWUHGPPFFABTIY-RLWZQHMASA-N N32 SMILES_CANONICAL CACTVS 3.370 "C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4CC[C@]3(CC4=C)C=CC1=O" N32 SMILES CACTVS 3.370 "C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4CC[C]3(CC4=C)C=CC1=O" N32 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O" N32 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id N32 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic 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 N32 "Create component" 2009-06-02 RCSB N32 "Modify descriptor" 2011-06-04 RCSB N32 "Other modification" 2012-05-11 RCSB N32 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N32 _pdbx_chem_comp_synonyms.name Platencin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##