data_SA1
# 
_chem_comp.id                                    SA1 
_chem_comp.name                                  (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        279.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SA1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2FAK 
_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 
SA1 C1   C1   C 0 1 N N N 7.347 -158.753 40.296 3.903  0.753  -0.519 C1   SA1 1  
SA1 O2   O2   O 0 1 N N N 6.884 -159.925 40.948 2.568  1.160  -0.829 O2   SA1 2  
SA1 C3   C3   C 0 1 N N S 6.035 -160.693 40.059 1.717  0.006  -0.873 C3   SA1 3  
SA1 C4   C4   C 0 1 N N N 4.563 -160.126 40.054 1.551  -0.567 -2.282 C4   SA1 4  
SA1 C5   C5   C 0 1 N N R 6.848 -160.501 38.777 2.338  -1.002 0.136  C5   SA1 5  
SA1 C6   C6   C 0 1 N N N 7.938 -161.533 39.000 1.717  -0.641 1.465  C6   SA1 6  
SA1 O7   O7   O 0 1 N N N 9.022 -161.539 38.414 2.143  -0.987 2.547  O7   SA1 7  
SA1 N8   N8   N 0 1 N N N 7.528 -162.405 39.924 0.625  0.119  1.275  N8   SA1 8  
SA1 C9   C9   C 0 1 N N R 6.164 -162.175 40.469 0.374  0.358  -0.194 C9   SA1 9  
SA1 C10  C10  C 0 1 N N S 5.245 -163.218 39.749 -0.741 -0.560 -0.697 C10  SA1 10 
SA1 C11  C11  C 0 1 N N S 5.623 -164.675 39.569 -1.975 -0.398 0.193  C11  SA1 11 
SA1 C12  C12  C 0 1 N N N 4.498 -165.451 38.902 -3.016 -1.400 -0.213 C12  SA1 12 
SA1 C13  C13  C 0 1 N N N 4.278 -166.779 39.172 -4.277 -1.138 -0.317 C13  SA1 13 
SA1 C14  C14  C 0 1 N N N 5.097 -167.616 40.131 -4.877 0.214  -0.063 C14  SA1 14 
SA1 C15  C15  C 0 1 N N N 6.368 -166.863 40.615 -3.898 1.085  0.728  C15  SA1 15 
SA1 C16  C16  C 0 1 N N N 6.007 -165.419 40.882 -2.528 1.021  0.041  C16  SA1 16 
SA1 O17  O17  O 0 1 N N N 4.912 -162.646 38.420 -0.297 -1.917 -0.653 O17  SA1 17 
SA1 C18  C18  C 0 1 N N N 6.215 -162.370 41.931 0.011  1.801  -0.432 C18  SA1 18 
SA1 O19  O19  O 0 1 N N N 7.193 -162.905 42.429 0.070  2.597  0.475  O19  SA1 19 
SA1 C20  C20  C 0 1 N N N 7.351 -159.079 38.838 3.833  -0.635 0.140  C20  SA1 20 
SA1 H11A 1H1  H 0 0 N N N 6.706 -157.887 40.516 4.494  0.698  -1.433 H11A SA1 21 
SA1 H12A 2H1  H 0 0 N N N 8.358 -158.489 40.640 4.354  1.465  0.171  H12A SA1 22 
SA1 H41  1H4  H 0 1 N N N 3.900 -160.833 39.533 2.529  -0.835 -2.683 H41  SA1 23 
SA1 H42  2H4  H 0 1 N N N 4.546 -159.156 39.535 0.920  -1.455 -2.242 H42  SA1 24 
SA1 H43  3H4  H 0 1 N N N 4.217 -159.994 41.090 1.087  0.180  -2.926 H43  SA1 25 
SA1 H5   H5   H 0 1 N N N 6.354 -160.631 37.803 2.161  -2.041 -0.141 H5   SA1 26 
SA1 HN8  HN8  H 0 1 N N N 8.102 -163.165 40.230 0.068  0.466  1.989  HN8  SA1 27 
SA1 H10  H10  H 0 1 N N N 4.434 -163.338 40.483 -0.996 -0.293 -1.723 H10  SA1 28 
SA1 H11  H11  H 0 1 N N N 6.522 -164.642 38.936 -1.696 -0.567 1.232  H11  SA1 29 
SA1 H12  H12  H 0 1 N N N 3.855 -164.944 38.197 -2.689 -2.407 -0.427 H12  SA1 30 
SA1 H13  H13  H 0 1 N N N 3.459 -167.263 38.662 -4.940 -1.939 -0.607 H13  SA1 31 
SA1 H141 1H14 H 0 0 N N N 5.418 -168.526 39.604 -5.799 0.099  0.507  H141 SA1 32 
SA1 H142 2H14 H 0 0 N N N 4.476 -167.858 41.006 -5.100 0.696  -1.015 H142 SA1 33 
SA1 H151 1H15 H 0 0 N N N 7.150 -166.916 39.843 -3.814 0.709  1.747  H151 SA1 34 
SA1 H152 2H15 H 0 0 N N N 6.745 -167.328 41.538 -4.253 2.115  0.742  H152 SA1 35 
SA1 H161 1H16 H 0 0 N N N 5.140 -165.398 41.558 -1.848 1.731  0.512  H161 SA1 36 
SA1 H162 2H16 H 0 0 N N N 6.873 -164.915 41.335 -2.637 1.261  -1.017 H162 SA1 37 
SA1 HO17 HO17 H 0 0 N N N 4.841 -161.701 38.490 -0.083 -2.111 0.269  HO17 SA1 38 
SA1 H18  H18  H 0 1 N N N 5.396 -162.043 42.554 -0.302 2.124  -1.414 H18  SA1 39 
SA1 H201 1H20 H 0 0 N N N 8.347 -158.966 38.385 4.402  -1.360 -0.443 H201 SA1 40 
SA1 H202 2H20 H 0 0 N N N 6.695 -158.399 38.275 4.210  -0.589 1.162  H202 SA1 41 
# 
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 
SA1 C1  O2   SING N N 1  
SA1 C1  C20  SING N N 2  
SA1 C1  H11A SING N N 3  
SA1 C1  H12A SING N N 4  
SA1 O2  C3   SING N N 5  
SA1 C3  C4   SING N N 6  
SA1 C3  C5   SING N N 7  
SA1 C3  C9   SING N N 8  
SA1 C4  H41  SING N N 9  
SA1 C4  H42  SING N N 10 
SA1 C4  H43  SING N N 11 
SA1 C5  C6   SING N N 12 
SA1 C5  C20  SING N N 13 
SA1 C5  H5   SING N N 14 
SA1 C6  O7   DOUB N N 15 
SA1 C6  N8   SING N N 16 
SA1 N8  C9   SING N N 17 
SA1 N8  HN8  SING N N 18 
SA1 C9  C10  SING N N 19 
SA1 C9  C18  SING N N 20 
SA1 C10 C11  SING N N 21 
SA1 C10 O17  SING N N 22 
SA1 C10 H10  SING N N 23 
SA1 C11 C12  SING N N 24 
SA1 C11 C16  SING N N 25 
SA1 C11 H11  SING N N 26 
SA1 C12 C13  DOUB N N 27 
SA1 C12 H12  SING N N 28 
SA1 C13 C14  SING N N 29 
SA1 C13 H13  SING N N 30 
SA1 C14 C15  SING N N 31 
SA1 C14 H141 SING N N 32 
SA1 C14 H142 SING N N 33 
SA1 C15 C16  SING N N 34 
SA1 C15 H151 SING N N 35 
SA1 C15 H152 SING N N 36 
SA1 C16 H161 SING N N 37 
SA1 C16 H162 SING N N 38 
SA1 O17 HO17 SING N N 39 
SA1 C18 O19  DOUB N N 40 
SA1 C18 H18  SING N N 41 
SA1 C20 H201 SING N N 42 
SA1 C20 H202 SING N N 43 
# 
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 
SA1 SMILES           ACDLabs              10.04 O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC3                                                                                                                  
SA1 InChI            InChI                1.02b InChI=1/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1/f/h16H 
SA1 InChIKey         InChI                1.02b YVABESCRHMBHJD-KYXJADEGDB                                                                                                                              
SA1 SMILES_CANONICAL CACTVS               3.341 C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=C3                                                                                                 
SA1 SMILES           CACTVS               3.341 C[C]12OCC[CH]1C(=O)N[C]2(C=O)[CH](O)[CH]3CCCC=C3                                                                                                       
SA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]12[C@@H](CCO1)C(=O)N[C@]2(C=O)[C@H]([C@H]3CCCC=C3)O                                                                                              
SA1 SMILES           "OpenEye OEToolkits" 1.5.0 CC12C(CCO1)C(=O)NC2(C=O)C(C3CCCC=C3)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 
SA1 "SYSTEMATIC NAME" ACDLabs              10.04 (3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxohexahydro-2H-furo[2,3-c]pyrrole-6-carbaldehyde         
SA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3aR,6R,6aS)-6-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde 
# 
