data_AS0
# 
_chem_comp.id                                    AS0 
_chem_comp.name                                  "4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        449.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AS0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
AS0 C1   C1   C 0 1 N N N 30.060 -5.229 26.509 -0.174 -0.212 8.939  C1   AS0 1  
AS0 C3   C3   C 0 1 N N N 28.186 -3.829 26.785 -1.468 0.917  7.335  C3   AS0 2  
AS0 C4   C4   C 0 1 N N R 27.498 -2.408 26.694 -1.521 2.202  6.499  C4   AS0 3  
AS0 C5   C5   C 0 1 N N N 27.790 -1.742 25.317 -2.782 2.213  5.595  C5   AS0 4  
AS0 C6   C6   C 0 1 N N N 28.853 -0.594 25.569 -2.307 1.921  4.161  C6   AS0 5  
AS0 O2   O2   O 0 1 N N N 29.582 -3.843 26.456 -0.300 0.952  8.128  O2   AS0 6  
AS0 C7   C7   C 0 1 N N S 29.202 -0.585 27.065 -0.841 1.520  4.313  C7   AS0 7  
AS0 C8   C8   C 0 1 N N S 29.597 0.711  27.905 0.061  1.595  3.076  C8   AS0 8  
AS0 C9   C9   C 0 1 N N N 30.925 1.087  27.184 -0.548 0.770  1.927  C9   AS0 9  
AS0 C10  C10  C 0 1 N N N 31.575 2.306  27.881 0.469  0.560  0.818  C10  AS0 10 
AS0 C11  C11  C 0 1 Y N N 31.903 1.995  29.326 1.661  -0.170 1.373  C11  AS0 11 
AS0 C12  C12  C 0 1 Y N N 32.992 2.570  29.901 2.166  -1.238 0.734  C12  AS0 12 
AS0 C13  C13  C 0 1 Y N N 33.394 2.298  31.328 3.297  -2.008 1.309  C13  AS0 13 
AS0 O14  O14  O 0 1 N N N 34.378 2.847  31.825 3.737  -2.990 0.717  O14  AS0 14 
AS0 C15  C15  C 0 1 Y N N 32.545 1.310  32.148 3.823  -1.586 2.660  C15  AS0 15 
AS0 C16  C16  C 0 1 Y N N 31.277 0.710  31.473 3.650  -0.086 2.860  C16  AS0 16 
AS0 C17  C17  C 0 1 Y N N 30.982 1.042  30.018 2.214  0.343  2.634  C17  AS0 17 
AS0 C18  C18  C 0 1 N N N 29.895 0.438  29.409 1.500  1.172  3.441  C18  AS0 18 
AS0 C19  C19  C 0 1 N N R 28.929 -0.551 30.132 2.072  1.761  4.748  C19  AS0 19 
AS0 C20  C20  C 0 1 N N N 28.367 -1.708 29.211 1.027  1.863  5.904  C20  AS0 20 
AS0 C21  C21  C 0 1 N N S 28.011 -1.305 27.713 -0.350 2.398  5.480  C21  AS0 21 
AS0 C22  C22  C 0 1 N N N 26.805 -0.341 27.861 -0.237 3.907  5.128  C22  AS0 22 
AS0 C23  C23  C 0 1 Y N N 27.771 0.182  30.908 2.920  3.023  4.576  C23  AS0 23 
AS0 C24  C24  C 0 1 Y N N 27.639 1.621  30.900 3.540  3.595  5.683  C24  AS0 24 
AS0 C25  C25  C 0 1 Y N N 26.607 2.260  31.641 4.313  4.745  5.526  C25  AS0 25 
AS0 C26  C26  C 0 1 Y N N 25.691 1.507  32.394 4.464  5.318  4.263  C26  AS0 26 
AS0 C27  C27  C 0 1 N N N 24.652 2.222  33.144 5.270  6.518  4.100  C27  AS0 27 
AS0 N28  N28  N 0 1 N N N 23.756 1.583  33.856 5.449  7.098  2.948  N28  AS0 28 
AS0 O29  O29  O 0 1 N N N 22.807 2.317  34.561 6.266  8.219  3.118  O29  AS0 29 
AS0 C30  C30  C 0 1 Y N N 25.785 0.072  32.419 3.841  4.740  3.157  C30  AS0 30 
AS0 C31  C31  C 0 1 Y N N 26.822 -0.584 31.673 3.068  3.590  3.313  C31  AS0 31 
AS0 O32  O32  O 0 1 N N N 26.052 -2.618 26.972 -1.578 3.286  7.425  O32  AS0 32 
AS0 C33  C33  C 0 1 N N N 25.600 -3.997 27.297 -2.724 3.194  8.258  C33  AS0 33 
AS0 H11  1H1  H 0 1 N N N 30.180 -5.616 25.486 0.648  -0.828 8.568  H11  AS0 34 
AS0 H12A 2H1  H 0 0 N N N 31.029 -5.263 27.029 -1.109 -0.778 8.913  H12A AS0 35 
AS0 H13  3H1  H 0 1 N N N 29.330 -5.848 27.051 0.037  0.092  9.967  H13  AS0 36 
AS0 H31A 1H3  H 0 0 N N N 27.669 -4.497 26.081 -1.435 0.055  6.673  H31A AS0 37 
AS0 H32  2H3  H 0 1 N N N 28.109 -4.147 27.835 -2.345 0.863  7.975  H32  AS0 38 
AS0 H51  1H5  H 0 1 N N N 26.866 -1.320 24.895 -3.297 3.181  5.630  H51  AS0 39 
AS0 H52  2H5  H 0 1 N N N 28.177 -2.481 24.601 -3.508 1.456  5.917  H52  AS0 40 
AS0 H61  1H6  H 0 1 N N N 29.758 -0.785 24.974 -2.904 1.129  3.697  H61  AS0 41 
AS0 H62  2H6  H 0 1 N N N 28.439 0.380  25.270 -2.408 2.821  3.543  H62  AS0 42 
AS0 H7   H7   H 0 1 N N N 30.206 -1.034 27.098 -0.841 0.469  4.645  H7   AS0 43 
AS0 H8   H8   H 0 1 N N N 28.795 1.463  27.929 0.119  2.638  2.735  H8   AS0 44 
AS0 H91  1H9  H 0 1 N N N 30.711 1.339  26.135 -1.425 1.287  1.522  H91  AS0 45 
AS0 H92  2H9  H 0 1 N N N 31.616 0.233  27.229 -0.897 -0.204 2.296  H92  AS0 46 
AS0 H101 1H10 H 0 0 N N N 32.504 2.567  27.352 0.787  1.525  0.404  H101 AS0 47 
AS0 H102 2H10 H 0 0 N N N 30.864 3.145  27.855 -0.000 0.000  -0.000 H102 AS0 48 
AS0 H12  H12  H 0 1 N N N 33.593 3.248  29.313 1.750  -1.599 -0.201 H12  AS0 49 
AS0 H151 1H15 H 0 0 N N N 32.820 1.042  33.158 3.290  -2.154 3.432  H151 AS0 50 
AS0 H152 2H15 H 0 0 N N N 32.820 1.036  33.177 4.887  -1.839 2.713  H152 AS0 51 
AS0 H161 1H16 H 0 0 N N N 30.614 0.065  32.031 4.284  0.451  2.140  H161 AS0 52 
AS0 H162 2H16 H 0 0 N N N 30.615 0.075  32.080 4.035  0.171  3.848  H162 AS0 53 
AS0 H19  H19  H 0 1 N N N 29.566 -1.048 30.879 2.797  1.044  5.152  H19  AS0 54 
AS0 H201 1H20 H 0 0 N N N 27.442 -2.077 29.678 0.906  0.849  6.310  H201 AS0 55 
AS0 H202 2H20 H 0 0 N N N 29.177 -2.449 29.136 1.428  2.470  6.727  H202 AS0 56 
AS0 H221 1H22 H 0 0 N N N 26.646 -0.113 28.925 0.156  4.472  5.978  H221 AS0 57 
AS0 H222 2H22 H 0 0 N N N 27.011 0.590  27.313 0.435  4.054  4.277  H222 AS0 58 
AS0 H223 3H22 H 0 0 N N N 25.903 -0.817 27.449 -1.218 4.315  4.867  H223 AS0 59 
AS0 H24  H24  H 0 1 N N N 28.332 2.218  30.325 3.428  3.156  6.670  H24  AS0 60 
AS0 H25  H25  H 0 1 N N N 26.527 3.337  31.625 4.795  5.186  6.395  H25  AS0 61 
AS0 H27  H27  H 0 1 N N N 24.625 3.301  33.108 5.749  6.947  5.009  H27  AS0 62 
AS0 HO29 HO29 H 0 0 N N N 23.125 2.484  35.441 6.329  8.555  2.208  HO29 AS0 63 
AS0 H30  H30  H 0 1 N N N 25.080 -0.509 32.995 3.952  5.177  2.168  H30  AS0 64 
AS0 H31  H31  H 0 1 N N N 26.891 -1.662 31.686 2.586  3.147  2.446  H31  AS0 65 
AS0 H331 1H33 H 0 0 N N N 25.488 -4.575 26.368 -2.415 2.950  9.277  H331 AS0 66 
AS0 H332 2H33 H 0 0 N N N 26.344 -4.484 27.944 -3.394 2.422  7.873  H332 AS0 67 
AS0 H333 3H33 H 0 0 N N N 24.633 -3.952 27.819 -3.242 4.156  8.257  H333 AS0 68 
# 
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 
AS0 C1  O2   SING N N 1  
AS0 C1  H11  SING N N 2  
AS0 C1  H12A SING N N 3  
AS0 C1  H13  SING N N 4  
AS0 C3  O2   SING N N 5  
AS0 C3  C4   SING N N 6  
AS0 C3  H31A SING N N 7  
AS0 C3  H32  SING N N 8  
AS0 C4  C5   SING N N 9  
AS0 C4  O32  SING N N 10 
AS0 C4  C21  SING N N 11 
AS0 C5  C6   SING N N 12 
AS0 C5  H51  SING N N 13 
AS0 C5  H52  SING N N 14 
AS0 C6  C7   SING N N 15 
AS0 C6  H61  SING N N 16 
AS0 C6  H62  SING N N 17 
AS0 C7  C21  SING N N 18 
AS0 C7  C8   SING N N 19 
AS0 C7  H7   SING N N 20 
AS0 C8  C9   SING N N 21 
AS0 C8  C18  SING N N 22 
AS0 C8  H8   SING N N 23 
AS0 C9  C10  SING N N 24 
AS0 C9  H91  SING N N 25 
AS0 C9  H92  SING N N 26 
AS0 C10 C11  SING N N 27 
AS0 C10 H101 SING N N 28 
AS0 C10 H102 SING N N 29 
AS0 C11 C12  DOUB N N 30 
AS0 C11 C17  SING N N 31 
AS0 C12 C13  SING N N 32 
AS0 C12 H12  SING N N 33 
AS0 C13 O14  DOUB N N 34 
AS0 C13 C15  SING N N 35 
AS0 C15 C16  SING N N 36 
AS0 C15 H151 SING N N 37 
AS0 C15 H152 SING N N 38 
AS0 C16 C17  SING N N 39 
AS0 C16 H161 SING N N 40 
AS0 C16 H162 SING N N 41 
AS0 C17 C18  DOUB N N 42 
AS0 C18 C19  SING N N 43 
AS0 C19 C20  SING N N 44 
AS0 C19 C23  SING N N 45 
AS0 C19 H19  SING N N 46 
AS0 C20 C21  SING N N 47 
AS0 C20 H201 SING N N 48 
AS0 C20 H202 SING N N 49 
AS0 C21 C22  SING N N 50 
AS0 C22 H221 SING N N 51 
AS0 C22 H222 SING N N 52 
AS0 C22 H223 SING N N 53 
AS0 C23 C24  DOUB Y N 54 
AS0 C23 C31  SING Y N 55 
AS0 C24 C25  SING Y N 56 
AS0 C24 H24  SING N N 57 
AS0 C25 C26  DOUB Y N 58 
AS0 C25 H25  SING N N 59 
AS0 C26 C30  SING Y N 60 
AS0 C26 C27  SING N N 61 
AS0 C27 N28  DOUB N E 62 
AS0 C27 H27  SING N N 63 
AS0 N28 O29  SING N N 64 
AS0 O29 HO29 SING N N 65 
AS0 C30 C31  DOUB Y N 66 
AS0 C30 H30  SING N N 67 
AS0 C31 H31  SING N N 68 
AS0 O32 C33  SING N N 69 
AS0 C33 H331 SING N N 70 
AS0 C33 H332 SING N N 71 
AS0 C33 H333 SING N N 72 
# 
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 
AS0 SMILES           ACDLabs              10.04 O=C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5                                                                                                                                          
AS0 InChI            InChI                1.02b InChI=1/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1 
AS0 InChIKey         InChI                1.02b GJMNAFGEUJBOCE-MEQIQULJBJ                                                                                                                                                                              
AS0 SMILES_CANONICAL CACTVS               3.341 COC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC                                                                                                                          
AS0 SMILES           CACTVS               3.341 COC[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)C=NO)OC                                                                                                                                   
AS0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O                                                                                                                          
AS0 SMILES           "OpenEye OEToolkits" 1.5.0 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO                                                                                                                                                
# 
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 
AS0 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime"                                                            
AS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 
# 
