data_AOE
# 
_chem_comp.id                                    AOE 
_chem_comp.name                                  N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H55 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-08 
_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                        525.805 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AOE 
_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        1HJ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AOE C1   C1   C 0 1 Y N N 2.290  -0.107 43.331 2.939  1.374  -5.462 C1   AOE 1  
AOE C2   C2   C 0 1 Y N N 3.329  0.475  44.056 4.246  1.076  -5.143 C2   AOE 2  
AOE C3   C3   C 0 1 Y N N 3.079  1.140  45.237 4.553  -0.155 -4.582 C3   AOE 3  
AOE O3   O3   O 0 1 N N N 4.069  1.766  45.986 5.838  -0.457 -4.259 O3   AOE 4  
AOE C4   C4   C 0 1 Y N N 1.785  1.196  45.675 3.543  -1.074 -4.354 C4   AOE 5  
AOE C5   C5   C 0 1 Y N N 0.720  0.605  44.987 2.227  -0.774 -4.680 C5   AOE 6  
AOE C6   C6   C 0 1 N N N -0.665 0.733  45.608 1.184  -1.827 -4.414 C6   AOE 7  
AOE C7   C7   C 0 1 N N R -1.760 0.351  44.599 -0.223 -1.236 -4.450 C7   AOE 8  
AOE C8   C8   C 0 1 N N S -1.393 -0.928 43.809 -0.360 -0.402 -5.724 C8   AOE 9  
AOE C9   C9   C 0 1 N N S -0.160 -0.603 42.934 0.517  0.846  -5.565 C9   AOE 10 
AOE C10  C10  C 0 1 Y N N 0.960  -0.063 43.778 1.925  0.455  -5.227 C10  AOE 11 
AOE C11  C11  C 0 1 N N N 0.246  -1.870 42.135 0.451  1.716  -6.812 C11  AOE 12 
AOE C12  C12  C 0 1 N N N -0.875 -2.386 41.198 -1.005 2.104  -7.128 C12  AOE 13 
AOE C13  C13  C 0 1 N N S -2.151 -2.561 42.042 -1.799 0.824  -7.280 C13  AOE 14 
AOE C14  C14  C 0 1 N N S -2.514 -1.251 42.785 -1.783 0.082  -5.914 C14  AOE 15 
AOE C15  C15  C 0 1 N N N -3.858 -1.688 43.438 -2.825 -1.013 -6.144 C15  AOE 16 
AOE C16  C16  C 0 1 N N N -4.537 -2.509 42.322 -3.958 -0.250 -6.884 C16  AOE 17 
AOE C17  C17  C 0 1 N N S -3.459 -2.728 41.237 -3.289 0.968  -7.568 C17  AOE 18 
AOE C18  C18  C 0 1 N N N -1.884 -3.682 43.043 -1.152 -0.057 -8.349 C18  AOE 19 
AOE O17  O17  O 0 1 N N N -3.506 -4.046 40.780 -3.525 0.939  -8.977 O17  AOE 20 
AOE C19  C19  C 0 1 N N N -1.882 1.512  43.570 -0.442 -0.346 -3.225 C19  AOE 21 
AOE C20  C20  C 0 1 N N N -2.793 2.563  44.231 -0.289 -1.183 -1.953 C20  AOE 22 
AOE C21  C21  C 0 1 N N N -3.073 3.656  43.214 -0.508 -0.293 -0.728 C21  AOE 23 
AOE C22  C22  C 0 1 N N N -3.879 4.740  43.914 -0.356 -1.130 0.543  C22  AOE 24 
AOE C23  C23  C 0 1 N N N -5.188 4.959  43.138 -0.574 -0.241 1.768  C23  AOE 25 
AOE C24  C24  C 0 1 N N N -5.304 6.487  43.029 -0.422 -1.078 3.040  C24  AOE 26 
AOE C25  C25  C 0 1 N N N -4.622 7.003  41.760 -0.640 -0.188 4.265  C25  AOE 27 
AOE C26  C26  C 0 1 N N N -4.065 8.416  42.045 -0.488 -1.025 5.537  C26  AOE 28 
AOE C27  C27  C 0 1 N N N -3.977 9.195  40.732 -0.706 -0.135 6.762  C27  AOE 29 
AOE C28  C28  C 0 1 N N N -2.677 10.036 40.733 -0.554 -0.972 8.034  C28  AOE 30 
AOE C29  C29  C 0 1 N N N -2.885 11.007 39.546 -0.769 -0.096 9.241  C29  AOE 31 
AOE O29  O29  O 0 1 N N N -3.856 10.733 38.844 -1.019 1.081  9.098  O29  AOE 32 
AOE N29  N29  N 0 1 N N N -2.017 12.029 39.398 -0.683 -0.621 10.479 N29  AOE 33 
AOE C30  C30  C 0 1 N N N -2.237 12.929 38.279 -0.381 -2.044 10.652 C30  AOE 34 
AOE C31  C31  C 0 1 N N N -0.901 12.215 40.327 -0.892 0.230  11.652 C31  AOE 35 
AOE C32  C32  C 0 1 N N N 0.417  12.100 39.576 0.444  0.830  12.092 C32  AOE 36 
AOE C33  C33  C 0 1 N N N 1.514  12.832 40.345 0.226  1.719  13.317 C33  AOE 37 
AOE C34  C34  C 0 1 N N N 2.197  11.974 41.424 1.563  2.319  13.757 C34  AOE 38 
AOE HC1  1HC  H 0 1 N N N 2.519  -0.616 42.380 2.700  2.332  -5.899 HC1  AOE 39 
AOE HC2  2HC  H 0 1 N N N 4.363  0.402  43.680 5.028  1.797  -5.329 HC2  AOE 40 
AOE HO3  3HO  H 0 1 N N N 3.897  2.224  46.800 6.232  -0.872 -5.038 HO3  AOE 41 
AOE HC4  4HC  H 0 1 N N N 1.571  1.732  46.615 3.782  -2.033 -3.918 HC4  AOE 42 
AOE HC61 1HC6 H 0 0 N N N -0.833 1.751  46.031 1.362  -2.265 -3.431 HC61 AOE 43 
AOE HC62 2HC6 H 0 0 N N N -0.749 0.142  46.549 1.264  -2.608 -5.170 HC62 AOE 44 
AOE HC7  7HC  H 0 1 N N N -2.731 0.207  45.127 -0.959 -2.040 -4.457 HC7  AOE 45 
AOE HC8  8HC  H 0 1 N N N -1.198 -1.789 44.490 -0.045 -0.979 -6.593 HC8  AOE 46 
AOE HC9  9HC  H 0 1 N N N -0.454 0.187  42.203 0.122  1.427  -4.732 HC9  AOE 47 
AOE H111 1H11 H 0 0 N N N 0.592  -2.678 42.821 1.037  2.621  -6.650 H111 AOE 48 
AOE H112 2H11 H 0 0 N N N 1.189  -1.695 41.566 0.868  1.166  -7.656 H112 AOE 49 
AOE H121 1H12 H 0 0 N N N -0.588 -3.314 40.650 -1.414 2.698  -6.311 H121 AOE 50 
AOE H122 2H12 H 0 0 N N N -1.031 -1.732 40.309 -1.043 2.675  -8.056 H122 AOE 51 
AOE HC41 1HC4 H 0 0 N N N -2.665 -0.408 42.071 -2.095 0.740  -5.103 HC41 AOE 52 
AOE H151 1H15 H 0 0 N N N -4.474 -0.850 43.839 -3.183 -1.406 -5.192 H151 AOE 53 
AOE H152 2H15 H 0 0 N N N -3.750 -2.224 44.410 -2.427 -1.813 -6.768 H152 AOE 54 
AOE H161 1H16 H 0 0 N N N -5.000 -3.456 42.686 -4.710 0.086  -6.171 H161 AOE 55 
AOE H162 2H16 H 0 0 N N N -5.471 -2.042 41.932 -4.415 -0.895 -7.634 H162 AOE 56 
AOE HC71 1HC7 H 0 0 N N N -3.540 -1.990 40.406 -3.668 1.896  -7.141 HC71 AOE 57 
AOE H181 1H18 H 0 0 N N N -1.623 -4.625 42.508 -0.100 -0.209 -8.107 H181 AOE 58 
AOE H182 2H18 H 0 0 N N N -2.739 -3.825 43.744 -1.660 -1.021 -8.383 H182 AOE 59 
AOE H183 3H18 H 0 0 N N N -1.105 -3.397 43.788 -1.234 0.430  -9.321 H183 AOE 60 
AOE HO71 1HO7 H 0 0 N N N -4.310 -4.149 40.285 -4.479 1.033  -9.102 HO71 AOE 61 
AOE H191 1H19 H 0 0 N N N -2.236 1.183  42.565 -1.443 0.081  -3.261 H191 AOE 62 
AOE H192 2H19 H 0 0 N N N -0.899 1.919  43.238 0.295  0.455  -3.222 H192 AOE 63 
AOE H201 1H20 H 0 0 N N N -2.370 2.960  45.183 0.712  -1.611 -1.918 H201 AOE 64 
AOE H202 2H20 H 0 0 N N N -3.725 2.120  44.653 -1.027 -1.985 -1.956 H202 AOE 65 
AOE H211 1H21 H 0 0 N N N -3.569 3.274  42.292 -1.509 0.134  -0.763 H211 AOE 66 
AOE H212 2H21 H 0 0 N N N -2.147 4.047  42.731 0.229  0.508  -0.725 H212 AOE 67 
AOE H221 1H22 H 0 0 N N N -3.300 5.683  44.048 0.645  -1.558 0.578  H221 AOE 68 
AOE H222 2H22 H 0 0 N N N -4.055 4.513  44.991 -1.093 -1.933 0.540  H222 AOE 69 
AOE H231 1H23 H 0 0 N N N -6.078 4.463  43.591 -1.576 0.186  1.733  H231 AOE 70 
AOE H232 2H23 H 0 0 N N N -5.236 4.425  42.161 0.163  0.561  1.771  H232 AOE 71 
AOE H241 1H24 H 0 0 N N N -4.912 6.994  43.941 0.579  -1.506 3.075  H241 AOE 72 
AOE H242 2H24 H 0 0 N N N -6.365 6.823  43.090 -1.160 -1.880 3.037  H242 AOE 73 
AOE H251 1H25 H 0 0 N N N -5.295 6.979  40.872 -1.642 0.239  4.230  H251 AOE 74 
AOE H252 2H25 H 0 0 N N N -3.842 6.304  41.378 0.097  0.613  4.268  H252 AOE 75 
AOE H261 1H26 H 0 0 N N N -3.090 8.386  42.586 0.513  -1.453 5.573  H261 AOE 76 
AOE H262 2H26 H 0 0 N N N -4.658 8.957  42.819 -1.226 -1.827 5.534  H262 AOE 77 
AOE H271 1H27 H 0 0 N N N -4.884 9.815  40.544 -1.708 0.292  6.727  H271 AOE 78 
AOE H272 2H27 H 0 0 N N N -4.054 8.532  39.839 0.031  0.666  6.765  H272 AOE 79 
AOE H281 1H28 H 0 0 N N N -1.737 9.438  40.685 0.447  -1.400 8.070  H281 AOE 80 
AOE H282 2H28 H 0 0 N N N -2.446 10.533 41.704 -1.292 -1.775 8.031  H282 AOE 81 
AOE H301 1H30 H 0 0 N N N -1.520 13.774 38.157 -0.259 -2.511 9.674  H301 AOE 82 
AOE H302 2H30 H 0 0 N N N -3.277 13.329 38.324 0.540  -2.153 11.224 H302 AOE 83 
AOE H303 3H30 H 0 0 N N N -2.282 12.340 37.333 -1.199 -2.528 11.186 H303 AOE 84 
AOE H311 1H31 H 0 0 N N N -0.954 11.514 41.192 -1.307 -0.366 12.465 H311 AOE 85 
AOE H312 2H31 H 0 0 N N N -0.980 13.173 40.892 -1.585 1.032  11.400 H312 AOE 86 
AOE H321 1H32 H 0 0 N N N 0.333  12.457 38.523 0.860  1.426  11.279 H321 AOE 87 
AOE H322 2H32 H 0 0 N N N 0.689  11.039 39.365 1.137  0.027  12.344 H322 AOE 88 
AOE H331 1H33 H 0 0 N N N 1.120  13.777 40.787 -0.188 1.123  14.130 H331 AOE 89 
AOE H332 2H33 H 0 0 N N N 2.270  13.254 39.643 -0.466 2.522  13.065 H332 AOE 90 
AOE H341 1H34 H 0 0 N N N 2.998  12.509 41.986 1.408  2.953  14.630 H341 AOE 91 
AOE H342 2H34 H 0 0 N N N 2.591  11.029 40.982 2.256  1.517  14.009 H342 AOE 92 
AOE H343 3H34 H 0 0 N N N 1.441  11.552 42.126 1.978  2.915  12.944 H343 AOE 93 
# 
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 
AOE C1  C2   DOUB Y N 1  
AOE C1  C10  SING Y N 2  
AOE C1  HC1  SING N N 3  
AOE C2  C3   SING Y N 4  
AOE C2  HC2  SING N N 5  
AOE C3  O3   SING N N 6  
AOE C3  C4   DOUB Y N 7  
AOE O3  HO3  SING N N 8  
AOE C4  C5   SING Y N 9  
AOE C4  HC4  SING N N 10 
AOE C5  C6   SING N N 11 
AOE C5  C10  DOUB Y N 12 
AOE C6  C7   SING N N 13 
AOE C6  HC61 SING N N 14 
AOE C6  HC62 SING N N 15 
AOE C7  C8   SING N N 16 
AOE C7  C19  SING N N 17 
AOE C7  HC7  SING N N 18 
AOE C8  C9   SING N N 19 
AOE C8  C14  SING N N 20 
AOE C8  HC8  SING N N 21 
AOE C9  C10  SING N N 22 
AOE C9  C11  SING N N 23 
AOE C9  HC9  SING N N 24 
AOE C11 C12  SING N N 25 
AOE C11 H111 SING N N 26 
AOE C11 H112 SING N N 27 
AOE C12 C13  SING N N 28 
AOE C12 H121 SING N N 29 
AOE C12 H122 SING N N 30 
AOE C13 C14  SING N N 31 
AOE C13 C17  SING N N 32 
AOE C13 C18  SING N N 33 
AOE C14 C15  SING N N 34 
AOE C14 HC41 SING N N 35 
AOE C15 C16  SING N N 36 
AOE C15 H151 SING N N 37 
AOE C15 H152 SING N N 38 
AOE C16 C17  SING N N 39 
AOE C16 H161 SING N N 40 
AOE C16 H162 SING N N 41 
AOE C17 O17  SING N N 42 
AOE C17 HC71 SING N N 43 
AOE C18 H181 SING N N 44 
AOE C18 H182 SING N N 45 
AOE C18 H183 SING N N 46 
AOE O17 HO71 SING N N 47 
AOE C19 C20  SING N N 48 
AOE C19 H191 SING N N 49 
AOE C19 H192 SING N N 50 
AOE C20 C21  SING N N 51 
AOE C20 H201 SING N N 52 
AOE C20 H202 SING N N 53 
AOE C21 C22  SING N N 54 
AOE C21 H211 SING N N 55 
AOE C21 H212 SING N N 56 
AOE C22 C23  SING N N 57 
AOE C22 H221 SING N N 58 
AOE C22 H222 SING N N 59 
AOE C23 C24  SING N N 60 
AOE C23 H231 SING N N 61 
AOE C23 H232 SING N N 62 
AOE C24 C25  SING N N 63 
AOE C24 H241 SING N N 64 
AOE C24 H242 SING N N 65 
AOE C25 C26  SING N N 66 
AOE C25 H251 SING N N 67 
AOE C25 H252 SING N N 68 
AOE C26 C27  SING N N 69 
AOE C26 H261 SING N N 70 
AOE C26 H262 SING N N 71 
AOE C27 C28  SING N N 72 
AOE C27 H271 SING N N 73 
AOE C27 H272 SING N N 74 
AOE C28 C29  SING N N 75 
AOE C28 H281 SING N N 76 
AOE C28 H282 SING N N 77 
AOE C29 O29  DOUB N N 78 
AOE C29 N29  SING N N 79 
AOE N29 C30  SING N N 80 
AOE N29 C31  SING N N 81 
AOE C30 H301 SING N N 82 
AOE C30 H302 SING N N 83 
AOE C30 H303 SING N N 84 
AOE C31 C32  SING N N 85 
AOE C31 H311 SING N N 86 
AOE C31 H312 SING N N 87 
AOE C32 C33  SING N N 88 
AOE C32 H321 SING N N 89 
AOE C32 H322 SING N N 90 
AOE C33 C34  SING N N 91 
AOE C33 H331 SING N N 92 
AOE C33 H332 SING N N 93 
AOE C34 H341 SING N N 94 
AOE C34 H342 SING N N 95 
AOE C34 H343 SING N N 96 
# 
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 
AOE SMILES           ACDLabs              10.04 O=C(N(CCCC)C)CCCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4 
AOE InChI            InChI                1.02b 
InChI=1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1 
AOE InChIKey         InChI                1.02b BVVFOLSZMQVDKV-KXQIQQEYBM 
AOE SMILES_CANONICAL CACTVS               3.341 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13 
AOE SMILES           CACTVS               3.341 CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13 
AOE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O 
AOE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)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 
AOE "SYSTEMATIC NAME" ACDLabs              10.04 N-butyl-11-[(7alpha,9beta,13alpha,14beta,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide                                    
AOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-undecanamide 
# 
