data_3J2
# 
_chem_comp.id                                    3J2 
_chem_comp.name                                  "Nagilactone C" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-22 
_chem_comp.pdbx_modified_date                    2014-10-17 
_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                        362.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3J2 
_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        4U52 
_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 
3J2 C1  C1  C 0 1 N N N 23.479 4.251 60.562 -3.760 1.369  -0.227 C1  3J2 1  
3J2 C2  C2  C 0 1 N N N 22.603 3.101 61.008 -4.467 1.627  1.105  C2  3J2 2  
3J2 C3  C3  C 0 1 N N N 24.939 3.714 60.337 -2.928 0.117  -0.120 C3  3J2 3  
3J2 C4  C4  C 0 1 N N N 26.222 4.269 60.501 -1.580 0.225  -0.163 C4  3J2 4  
3J2 C5  C5  C 0 1 N N R 26.440 5.711 60.891 -0.961 1.576  -0.377 C5  3J2 5  
3J2 C6  C6  C 0 1 N N S 27.678 6.368 60.301 0.527  1.603  -0.490 C6  3J2 6  
3J2 C7  C7  C 0 1 N N R 28.733 5.467 59.632 1.141  0.274  -0.939 C7  3J2 7  
3J2 C8  C8  C 0 1 N N R 30.017 6.292 59.816 2.613  0.581  -0.676 C8  3J2 8  
3J2 O1  O1  O 0 1 N N N 24.832 2.427 59.868 -3.548 -1.056 0.018  O1  3J2 9  
3J2 O3  O2  O 0 1 N N N 31.840 5.327 61.148 4.615  -0.362 0.131  O3  3J2 10 
3J2 O4  O3  O 0 1 N N N 30.473 7.660 61.796 3.446  1.513  1.392  O4  3J2 11 
3J2 O5  O4  O 0 1 N N N 28.398 7.046 61.369 1.313  1.962  0.672  O5  3J2 12 
3J2 O6  O5  O 0 1 N N N 26.820 5.790 62.245 -1.339 2.418  0.715  O6  3J2 13 
3J2 C17 C9  C 0 1 N N N 29.715 7.060 61.103 2.553  1.389  0.587  C17 3J2 14 
3J2 C18 C10 C 0 1 N N N 30.223 7.220 58.621 3.027  1.572  -1.765 C18 3J2 15 
3J2 C9  C11 C 0 1 N N R 31.323 5.443 59.826 3.539  -0.573 -0.786 C9  3J2 16 
3J2 C10 C12 C 0 1 N N S 31.050 4.066 59.136 2.960  -1.946 -0.518 C10 3J2 17 
3J2 O2  O6  O 0 1 N N N 31.058 2.864 59.941 2.500  -2.348 0.758  O2  3J2 18 
3J2 C11 C13 C 0 1 N N S 29.800 3.367 59.462 1.469  -2.087 -0.210 C11 3J2 19 
3J2 C12 C14 C 0 1 N N S 28.772 4.088 60.361 0.679  -0.811 0.014  C12 3J2 20 
3J2 C16 C15 C 0 1 N N N 29.176 4.032 61.853 1.021  -0.325 1.424  C16 3J2 21 
3J2 C13 C16 C 0 1 N N N 27.407 3.440 60.227 -0.806 -0.942 -0.030 C13 3J2 22 
3J2 C14 C17 C 0 1 N N N 27.212 2.188 59.792 -1.427 -2.148 0.064  C14 3J2 23 
3J2 C15 C18 C 0 1 N N N 25.940 1.629 59.560 -2.832 -2.187 0.080  C15 3J2 24 
3J2 O   O7  O 0 1 N N N 25.734 0.561 59.064 -3.406 -3.261 0.137  O   3J2 25 
3J2 C   C19 C 0 1 N N N 22.903 5.040 59.335 -4.804 1.195  -1.332 C   3J2 26 
3J2 H1  H1  H 0 1 N N N 23.532 4.964 61.398 -3.116 2.215  -0.467 H1  3J2 27 
3J2 H2  H2  H 0 1 N N N 23.068 2.597 61.868 -3.723 1.752  1.893  H2  3J2 28 
3J2 H3  H3  H 0 1 N N N 21.614 3.485 61.299 -5.069 2.533  1.028  H3  3J2 29 
3J2 H4  H4  H 0 1 N N N 22.489 2.385 60.181 -5.111 0.782  1.345  H4  3J2 30 
3J2 H5  H5  H 0 1 N N N 25.544 6.312 60.674 -1.376 2.000  -1.291 H5  3J2 31 
3J2 H6  H6  H 0 1 N N N 27.351 7.113 59.561 0.774  2.323  -1.270 H6  3J2 32 
3J2 H7  H7  H 0 1 N N N 28.507 5.331 58.564 0.936  0.043  -1.984 H7  3J2 33 
3J2 H8  H8  H 0 1 N N N 31.525 6.051 61.676 5.275  -1.069 0.131  H8  3J2 34 
3J2 H9  H9  H 0 1 N N N 26.139 5.411 62.788 -2.293 2.451  0.873  H9  3J2 35 
3J2 H10 H10 H 0 1 N N N 31.144 7.804 58.764 2.414  2.470  -1.691 H10 3J2 36 
3J2 H11 H11 H 0 1 N N N 30.308 6.621 57.702 4.077  1.836  -1.636 H11 3J2 37 
3J2 H12 H12 H 0 1 N N N 29.365 7.903 58.535 2.885  1.115  -2.745 H12 3J2 38 
3J2 H13 H13 H 0 1 N N N 32.059 5.974 59.204 3.955  -0.574 -1.793 H13 3J2 39 
3J2 H14 H14 H 0 1 N N N 31.411 3.983 58.100 3.388  -2.743 -1.127 H14 3J2 40 
3J2 H15 H15 H 0 1 N N N 29.347 2.807 58.630 0.925  -2.930 -0.637 H15 3J2 41 
3J2 H16 H16 H 0 1 N N N 28.421 4.555 62.458 0.548  0.641  1.599  H16 3J2 42 
3J2 H17 H17 H 0 1 N N N 29.242 2.982 62.176 0.657  -1.046 2.155  H17 3J2 43 
3J2 H18 H18 H 0 1 N N N 30.153 4.519 61.987 2.102  -0.223 1.521  H18 3J2 44 
3J2 H19 H19 H 0 1 N N N 28.080 1.572 59.609 -0.851 -3.059 0.134  H19 3J2 45 
3J2 H20 H20 H 0 1 N N N 21.883 5.383 59.565 -5.406 2.100  -1.409 H20 3J2 46 
3J2 H21 H21 H 0 1 N N N 23.544 5.909 59.125 -4.301 1.010  -2.281 H21 3J2 47 
3J2 H22 H22 H 0 1 N N N 22.878 4.381 58.454 -5.449 0.349  -1.092 H22 3J2 48 
# 
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 
3J2 C18 C8  SING N N 1  
3J2 O   C15 DOUB N N 2  
3J2 C10 C11 SING N N 3  
3J2 C10 C9  SING N N 4  
3J2 C10 O2  SING N N 5  
3J2 C   C1  SING N N 6  
3J2 C11 O2  SING N N 7  
3J2 C11 C12 SING N N 8  
3J2 C15 C14 SING N N 9  
3J2 C15 O1  SING N N 10 
3J2 C7  C8  SING N N 11 
3J2 C7  C6  SING N N 12 
3J2 C7  C12 SING N N 13 
3J2 C14 C13 DOUB N N 14 
3J2 C8  C9  SING N N 15 
3J2 C8  C17 SING N N 16 
3J2 C9  O3  SING N N 17 
3J2 O1  C3  SING N N 18 
3J2 C13 C12 SING N N 19 
3J2 C13 C4  SING N N 20 
3J2 C6  C5  SING N N 21 
3J2 C6  O5  SING N N 22 
3J2 C3  C4  DOUB N N 23 
3J2 C3  C1  SING N N 24 
3J2 C12 C16 SING N N 25 
3J2 C4  C5  SING N N 26 
3J2 C1  C2  SING N N 27 
3J2 C5  O6  SING N N 28 
3J2 C17 O5  SING N N 29 
3J2 C17 O4  DOUB N N 30 
3J2 C1  H1  SING N N 31 
3J2 C2  H2  SING N N 32 
3J2 C2  H3  SING N N 33 
3J2 C2  H4  SING N N 34 
3J2 C5  H5  SING N N 35 
3J2 C6  H6  SING N N 36 
3J2 C7  H7  SING N N 37 
3J2 O3  H8  SING N N 38 
3J2 O6  H9  SING N N 39 
3J2 C18 H10 SING N N 40 
3J2 C18 H11 SING N N 41 
3J2 C18 H12 SING N N 42 
3J2 C9  H13 SING N N 43 
3J2 C10 H14 SING N N 44 
3J2 C11 H15 SING N N 45 
3J2 C16 H16 SING N N 46 
3J2 C16 H17 SING N N 47 
3J2 C16 H18 SING N N 48 
3J2 C14 H19 SING N N 49 
3J2 C   H20 SING N N 50 
3J2 C   H21 SING N N 51 
3J2 C   H22 SING N N 52 
# 
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 
3J2 SMILES           ACDLabs              12.01 "O=C1OC(=C5C(=C1)C4(C2OC2C(O)C3(C(=O)OC(C34)C5O)C)C)C(C)C"                                                                                                                
3J2 InChI            InChI                1.03  "InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1" 
3J2 InChIKey         InChI                1.03  DGNOPGIIPQKNHD-RSKPZANQSA-N                                                                                                                                               
3J2 SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1"                                                                             
3J2 SMILES           CACTVS               3.385 "CC(C)C1=C2[CH](O)[CH]3OC(=O)[C]4(C)[CH](O)[CH]5O[CH]5[C](C)([CH]34)C2=CC(=O)O1"                                                                                          
3J2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O"                                                                             
3J2 SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)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 
3J2 "SYSTEMATIC NAME" ACDLabs 12.01 "(1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-2,5-dihydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromene-3,8-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3J2 "Create component"  2014-08-22 RCSB 
3J2 "Modify descriptor" 2014-09-05 RCSB 
3J2 "Initial release"   2014-10-22 RCSB 
# 
