data_ATE
# 
_chem_comp.id                                    ATE 
_chem_comp.name                                  16,17-ANDROSTENE-3-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-29 
_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                        274.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATE 
_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        1XNX 
_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 
ATE O1   O1   O 0 1 N N N 22.260 66.419 72.723 4.349  -0.080 1.407  O1   ATE 1  
ATE C3   C3   C 0 1 N N R 22.302 66.313 71.296 4.207  0.035  -0.010 C3   ATE 2  
ATE C2   C2   C 0 1 N N N 20.915 65.779 70.865 3.559  1.379  -0.350 C2   ATE 3  
ATE C1   C1   C 0 1 N N N 20.739 64.283 71.151 2.180  1.460  0.308  C1   ATE 4  
ATE C4   C4   C 0 1 N N N 23.554 65.449 71.048 3.326  -1.103 -0.529 C4   ATE 5  
ATE C5   C5   C 0 1 N N S 23.276 63.967 71.408 1.947  -1.020 0.129  C5   ATE 6  
ATE C6   C6   C 0 1 N N N 24.547 63.125 71.116 1.069  -2.161 -0.390 C6   ATE 7  
ATE C10  C10  C 0 1 N N S 21.941 63.359 70.799 1.295  0.307  -0.219 C10  ATE 8  
ATE C19  C19  C 0 1 N N N 22.028 63.374 69.222 1.151  0.429  -1.737 C19  ATE 9  
ATE C9   C9   C 0 1 N N S 21.713 61.847 71.189 -0.081 0.405  0.441  C9   ATE 10 
ATE C11  C11  C 0 1 N N N 20.417 61.187 70.625 -0.689 1.777  0.173  C11  ATE 11 
ATE C8   C8   C 0 1 N N S 23.037 61.029 70.863 -0.960 -0.733 -0.103 C8   ATE 12 
ATE C7   C7   C 0 1 N N N 24.341 61.636 71.433 -0.317 -2.074 0.254  C7   ATE 13 
ATE C14  C14  C 0 1 N N S 22.841 59.535 71.242 -2.322 -0.588 0.583  C14  ATE 14 
ATE C15  C15  C 0 1 N N N 23.944 58.488 71.083 -3.438 -1.526 0.100  C15  ATE 15 
ATE C13  C13  C 0 1 N N R 21.534 58.865 70.691 -2.914 0.756  0.061  C13  ATE 16 
ATE C12  C12  C 0 1 N N N 20.255 59.690 70.972 -2.131 1.873  0.706  C12  ATE 17 
ATE C18  C18  C 0 1 N N N 21.584 58.612 69.145 -2.728 0.824  -1.456 C18  ATE 18 
ATE C17  C17  C 0 1 N N N 21.824 57.508 71.315 -4.365 0.603  0.367  C17  ATE 19 
ATE C16  C16  C 0 1 N N N 23.141 57.290 71.550 -4.687 -0.687 0.367  C16  ATE 20 
ATE HO1  HO1  H 0 1 N N N 23.112 66.747 72.988 4.909  0.654  1.693  HO1  ATE 21 
ATE H3   H3   H 0 1 N N N 22.427 67.233 70.679 5.190  -0.023 -0.479 H3   ATE 22 
ATE H21  1H2  H 0 1 N N N 20.715 66.007 69.792 4.187  2.189  0.021  H21  ATE 23 
ATE H22  2H2  H 0 1 N N N 20.096 66.374 71.332 3.452  1.468  -1.431 H22  ATE 24 
ATE H11  1H1  H 0 1 N N N 19.819 63.911 70.643 2.288  1.371  1.389  H11  ATE 25 
ATE H12  2H1  H 0 1 N N N 20.455 64.137 72.219 1.718  2.417  0.066  H12  ATE 26 
ATE H41  1H4  H 0 1 N N N 24.444 65.846 71.589 3.788  -2.060 -0.287 H41  ATE 27 
ATE H42  2H4  H 0 1 N N N 23.931 65.557 70.004 3.219  -1.015 -1.611 H42  ATE 28 
ATE H5   H5   H 0 1 N N N 23.062 63.925 72.501 2.055  -1.107 1.210  H5   ATE 29 
ATE H61  1H6  H 0 1 N N N 25.434 63.533 71.654 1.528  -3.116 -0.137 H61  ATE 30 
ATE H62  2H6  H 0 1 N N N 24.895 63.270 70.067 0.971  -2.080 -1.472 H62  ATE 31 
ATE H191 1H19 H 0 0 N N N 22.104 64.397 68.785 2.136  0.372  -2.201 H191 ATE 32 
ATE H192 2H19 H 0 0 N N N 22.889 62.712 68.970 0.527  -0.384 -2.109 H192 ATE 33 
ATE H193 3H19 H 0 0 N N N 21.077 63.087 68.716 0.688  1.384  -1.983 H193 ATE 34 
ATE H9   H9   H 0 1 N N N 21.516 61.819 72.286 0.035  0.276  1.517  H9   ATE 35 
ATE H111 1H11 H 0 0 N N N 20.353 61.339 69.522 -0.694 1.959  -0.902 H111 ATE 36 
ATE H112 2H11 H 0 0 N N N 19.517 61.760 70.950 -0.079 2.538  0.659  H112 ATE 37 
ATE H8   H8   H 0 1 N N N 23.193 61.103 69.762 -1.056 -0.644 -1.185 H8   ATE 38 
ATE H71  1H7  H 0 1 N N N 24.400 61.463 72.533 -0.220 -2.154 1.337  H71  ATE 39 
ATE H72  2H7  H 0 1 N N N 25.223 61.043 71.097 -0.941 -2.887 -0.116 H72  ATE 40 
ATE H14  H14  H 0 1 N N N 22.819 59.769 72.332 -2.225 -0.608 1.668  H14  ATE 41 
ATE H151 1H15 H 0 0 N N N 24.908 58.686 71.608 -3.333 -1.742 -0.964 H151 ATE 42 
ATE H152 2H15 H 0 0 N N N 24.428 58.412 70.081 -3.454 -2.447 0.683  H152 ATE 43 
ATE H121 1H12 H 0 0 N N N 19.375 59.252 70.447 -2.564 2.836  0.435  H121 ATE 44 
ATE H122 2H12 H 0 0 N N N 19.920 59.559 72.028 -2.135 1.754  1.789  H122 ATE 45 
ATE H181 1H18 H 0 0 N N N 22.485 58.017 68.867 -1.663 0.828  -1.691 H181 ATE 46 
ATE H182 2H18 H 0 0 N N N 20.655 58.136 68.753 -3.199 -0.042 -1.920 H182 ATE 47 
ATE H183 3H18 H 0 0 N N N 21.812 59.554 68.594 -3.188 1.736  -1.838 H183 ATE 48 
ATE H17  H17  H 0 1 N N N 21.108 56.714 71.586 -5.046 1.420  0.551  H17  ATE 49 
ATE H16  H16  H 0 1 N N N 23.482 56.350 72.016 -5.676 -1.086 0.538  H16  ATE 50 
# 
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 
ATE O1  C3   SING N N 1  
ATE O1  HO1  SING N N 2  
ATE C3  C2   SING N N 3  
ATE C3  C4   SING N N 4  
ATE C3  H3   SING N N 5  
ATE C2  C1   SING N N 6  
ATE C2  H21  SING N N 7  
ATE C2  H22  SING N N 8  
ATE C1  C10  SING N N 9  
ATE C1  H11  SING N N 10 
ATE C1  H12  SING N N 11 
ATE C4  C5   SING N N 12 
ATE C4  H41  SING N N 13 
ATE C4  H42  SING N N 14 
ATE C5  C6   SING N N 15 
ATE C5  C10  SING N N 16 
ATE C5  H5   SING N N 17 
ATE C6  C7   SING N N 18 
ATE C6  H61  SING N N 19 
ATE C6  H62  SING N N 20 
ATE C10 C19  SING N N 21 
ATE C10 C9   SING N N 22 
ATE C19 H191 SING N N 23 
ATE C19 H192 SING N N 24 
ATE C19 H193 SING N N 25 
ATE C9  C11  SING N N 26 
ATE C9  C8   SING N N 27 
ATE C9  H9   SING N N 28 
ATE C11 C12  SING N N 29 
ATE C11 H111 SING N N 30 
ATE C11 H112 SING N N 31 
ATE C8  C7   SING N N 32 
ATE C8  C14  SING N N 33 
ATE C8  H8   SING N N 34 
ATE C7  H71  SING N N 35 
ATE C7  H72  SING N N 36 
ATE C14 C15  SING N N 37 
ATE C14 C13  SING N N 38 
ATE C14 H14  SING N N 39 
ATE C15 C16  SING N N 40 
ATE C15 H151 SING N N 41 
ATE C15 H152 SING N N 42 
ATE C13 C12  SING N N 43 
ATE C13 C18  SING N N 44 
ATE C13 C17  SING N N 45 
ATE C12 H121 SING N N 46 
ATE C12 H122 SING N N 47 
ATE C18 H181 SING N N 48 
ATE C18 H182 SING N N 49 
ATE C18 H183 SING N N 50 
ATE C17 C16  DOUB N N 51 
ATE C17 H17  SING N N 52 
ATE C16 H16  SING N N 53 
# 
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 
ATE SMILES           ACDLabs              10.04 OC4CCC3(C2C(C1C(C=CC1)(CC2)C)CCC3C4)C                                                                                                               
ATE InChI            InChI                1.02b InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1 
ATE InChIKey         InChI                1.02b KRVXMNNRSSQZJP-PHFHYRSDBF                                                                                                                           
ATE SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2                                                                                       
ATE SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC=C2                                                                                                
ATE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C                                                                                    
ATE SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C                                                                                                                 
# 
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 
ATE "SYSTEMATIC NAME" ACDLabs              10.04 (3beta,5alpha)-androst-16-en-3-ol                                                                                 
ATE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 
# 
