data_17M
# 
_chem_comp.id                                    17M 
_chem_comp.name                                  17-METHYL-17-ALPHA-DIHYDROEQUILENIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-29 
_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                        282.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     17M 
_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        2B1Z 
_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 
17M CAR  CAR  C 0 1 N N N 2.055  2.262 -5.418 1.753  0.529  1.550  CAR  17M 1  
17M CAB  CAB  C 0 1 N N S 1.942  3.737 -5.820 2.251  0.469  0.105  CAB  17M 2  
17M CAP  CAP  C 0 1 N N N 2.117  3.936 -7.329 1.700  1.637  -0.678 CAP  17M 3  
17M CAJ  CAJ  C 0 1 N N N 3.549  3.573 -7.802 0.193  1.707  -0.401 CAJ  17M 4  
17M CAF  CAF  C 0 1 Y N N 4.675  3.907 -6.796 -0.461 0.353  -0.331 CAF  17M 5  
17M CAG  CAG  C 0 1 Y N N 6.017  3.749 -7.175 -1.866 0.319  -0.178 CAG  17M 6  
17M CAK  CAK  C 0 1 Y N N 6.301  3.289 -8.454 -2.608 1.513  -0.151 CAK  17M 7  
17M CAN  CAN  C 0 1 Y N N 7.618  3.119 -8.871 -3.958 1.464  0.007  CAN  17M 8  
17M CAO  CAO  C 0 1 Y N N 8.666  3.403 -8.003 -4.622 0.241  0.141  CAO  17M 9  
17M OAT  OAT  O 0 1 N N N 9.951  3.234 -8.420 -5.972 0.225  0.298  OAT  17M 10 
17M CAL  CAL  C 0 1 Y N N 8.390  3.864 -6.712 -3.932 -0.937 0.117  CAL  17M 11 
17M CAH  CAH  C 0 1 Y N N 7.065  4.038 -6.303 -2.537 -0.920 -0.046 CAH  17M 12 
17M CAM  CAM  C 0 1 Y N N 6.778  4.495 -5.025 -1.793 -2.112 -0.078 CAM  17M 13 
17M CAI  CAI  C 0 1 Y N N 5.453  4.660 -4.627 -0.447 -2.050 -0.245 CAI  17M 14 
17M CAE  CAE  C 0 1 Y N N 4.414  4.350 -5.500 0.218  -0.830 -0.379 CAE  17M 15 
17M CAD  CAD  C 0 1 N N R 2.943  4.598 -5.087 1.696  -0.812 -0.578 CAD  17M 16 
17M CAQ  CAQ  C 0 1 N N N 2.558  4.434 -3.619 2.509  -1.908 0.112  CAQ  17M 17 
17M CAC  CAC  C 0 1 N N N 1.008  4.513 -3.726 3.938  -1.298 0.158  CAC  17M 18 
17M CAA  CAA  C 0 1 N N R 0.667  4.383 -5.236 3.757  0.241  0.087  CAA  17M 19 
17M CAS  CAS  C 0 1 N N N -0.563 3.535 -5.462 4.409  0.908  1.300  CAS  17M 20 
17M OAU  OAU  O 0 1 N N N 0.432  5.683 -5.791 4.322  0.751  -1.122 OAU  17M 21 
17M HAR1 1HAR H 0 0 N N N 1.186  1.982 -4.804 0.664  0.475  1.562  HAR1 17M 22 
17M HAR2 2HAR H 0 0 N N N 2.978  2.110 -4.839 2.165  -0.309 2.112  HAR2 17M 23 
17M HAR3 3HAR H 0 0 N N N 2.082  1.636 -6.322 2.075  1.465  2.006  HAR3 17M 24 
17M HAP1 1HAP H 0 0 N N N 1.943  4.998 -7.555 1.876  1.478  -1.741 HAP1 17M 25 
17M HAP2 2HAP H 0 0 N N N 1.399  3.289 -7.854 2.181  2.560  -0.354 HAP2 17M 26 
17M HAJ1 1HAJ H 0 0 N N N 3.743  4.181 -8.698 -0.282 2.284  -1.195 HAJ1 17M 27 
17M HAJ2 2HAJ H 0 0 N N N 3.575  2.489 -7.984 0.035  2.222  0.546  HAJ2 17M 28 
17M HAK  HAK  H 0 1 N N N 5.492  3.061 -9.132 -2.108 2.465  -0.255 HAK  17M 29 
17M HAN  HAN  H 0 1 N N N 7.826  2.766 -9.870 -4.525 2.383  0.028  HAN  17M 30 
17M HAT  HAT  H 0 1 N N N 9.974  3.195 -9.369 -6.143 0.265  1.249  HAT  17M 31 
17M HAL  HAL  H 0 1 N N N 9.199  4.085 -6.032 -4.455 -1.876 0.222  HAL  17M 32 
17M HAM  HAM  H 0 1 N N N 7.581  4.723 -4.339 -2.287 -3.067 0.029  HAM  17M 33 
17M HAI  HAI  H 0 1 N N N 5.231  5.030 -3.637 0.123  -2.967 -0.276 HAI  17M 34 
17M HAD  HAD  H 0 1 N N N 2.898  5.664 -5.354 1.926  -0.793 -1.644 HAD  17M 35 
17M HAQ1 1HAQ H 0 0 N N N 3.007  5.177 -2.944 2.500  -2.825 -0.478 HAQ1 17M 36 
17M HAQ2 2HAQ H 0 0 N N N 2.905  3.480 -3.194 2.134  -2.091 1.119  HAQ2 17M 37 
17M HAC1 1HAC H 0 0 N N N 0.628  5.459 -3.312 4.521  -1.645 -0.695 HAC1 17M 38 
17M HAC2 2HAC H 0 0 N N N 0.540  3.699 -3.153 4.433  -1.574 1.089  HAC2 17M 39 
17M HAS1 1HAS H 0 0 N N N -0.272 2.586 -5.936 4.232  1.983  1.262  HAS1 17M 40 
17M HAS2 2HAS H 0 0 N N N -1.263 4.073 -6.118 3.978  0.501  2.214  HAS2 17M 41 
17M HAS3 3HAS H 0 0 N N N -1.049 3.329 -4.497 5.482  0.716  1.287  HAS3 17M 42 
17M HAU  HAU  H 0 1 N N N 0.380  6.322 -5.090 5.270  0.562  -1.090 HAU  17M 43 
# 
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 
17M CAR CAB  SING N N 1  
17M CAR HAR1 SING N N 2  
17M CAR HAR2 SING N N 3  
17M CAR HAR3 SING N N 4  
17M CAB CAP  SING N N 5  
17M CAB CAD  SING N N 6  
17M CAB CAA  SING N N 7  
17M CAP CAJ  SING N N 8  
17M CAP HAP1 SING N N 9  
17M CAP HAP2 SING N N 10 
17M CAJ CAF  SING N N 11 
17M CAJ HAJ1 SING N N 12 
17M CAJ HAJ2 SING N N 13 
17M CAF CAG  SING Y N 14 
17M CAF CAE  DOUB Y N 15 
17M CAG CAK  DOUB Y N 16 
17M CAG CAH  SING Y N 17 
17M CAK CAN  SING Y N 18 
17M CAK HAK  SING N N 19 
17M CAN CAO  DOUB Y N 20 
17M CAN HAN  SING N N 21 
17M CAO OAT  SING N N 22 
17M CAO CAL  SING Y N 23 
17M OAT HAT  SING N N 24 
17M CAL CAH  DOUB Y N 25 
17M CAL HAL  SING N N 26 
17M CAH CAM  SING Y N 27 
17M CAM CAI  DOUB Y N 28 
17M CAM HAM  SING N N 29 
17M CAI CAE  SING Y N 30 
17M CAI HAI  SING N N 31 
17M CAE CAD  SING N N 32 
17M CAD CAQ  SING N N 33 
17M CAD HAD  SING N N 34 
17M CAQ CAC  SING N N 35 
17M CAQ HAQ1 SING N N 36 
17M CAQ HAQ2 SING N N 37 
17M CAC CAA  SING N N 38 
17M CAC HAC1 SING N N 39 
17M CAC HAC2 SING N N 40 
17M CAA CAS  SING N N 41 
17M CAA OAU  SING N N 42 
17M CAS HAS1 SING N N 43 
17M CAS HAS2 SING N N 44 
17M CAS HAS3 SING N N 45 
17M OAU HAU  SING N N 46 
# 
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 
17M SMILES           ACDLabs              10.04 Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C                                                                                                 
17M InChI            InChI                1.02b InChI=1/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1 
17M InChIKey         InChI                1.02b FQMQOMRDADWGJJ-GBESFXJTBB                                                                                                             
17M SMILES_CANONICAL CACTVS               3.341 C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12C                                                                                          
17M SMILES           CACTVS               3.341 C[C]1(O)CC[CH]2c3ccc4cc(O)ccc4c3CC[C]12C                                                                                              
17M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CC[C@@]2(C)O)O                                                                                         
17M SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCc3c4ccc(cc4ccc3C1CCC2(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 
17M "SYSTEMATIC NAME" ACDLabs              10.04 (13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol                            
17M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (13S,14S,17R)-13,17-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol 
# 
