data_NTH
# 
_chem_comp.id                                    NTH 
_chem_comp.name                                  "SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        374.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTH 
_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        1BUQ 
_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 
NTH C1   C1   C 0 1 N N N -14.146 4.663  -1.109 -1.717 -1.089 -4.037 C1   NTH 1  
NTH C2   C2   C 0 1 N N N -13.839 3.328  -0.505 -2.030 -1.066 -5.533 C2   NTH 2  
NTH C3   C3   C 0 1 N N N -12.358 3.242  -0.223 -1.793 0.347  -6.026 C3   NTH 3  
NTH O3   O3   O 0 1 N N N -11.738 2.214  -0.400 -2.618 0.939  -6.691 O3   NTH 4  
NTH C4   C4   C 0 1 N N N -11.642 4.509  0.304  -0.513 0.961  -5.656 C4   NTH 5  
NTH C5   C5   C 0 1 N N N -12.333 5.689  0.421  0.168  0.499  -4.609 C5   NTH 6  
NTH C6   C6   C 0 1 N N N -11.615 6.904  1.040  1.494  1.162  -4.283 C6   NTH 7  
NTH C7   C7   C 0 1 N N N -11.790 8.070  0.099  1.516  1.504  -2.792 C7   NTH 8  
NTH C8   C8   C 0 1 N N R -13.279 8.378  -0.179 1.246  0.233  -1.982 C8   NTH 9  
NTH C9   C9   C 0 1 N N S -13.959 7.175  -0.903 -0.180 -0.252 -2.270 C9   NTH 10 
NTH C10  C10  C 0 1 N N R -13.853 5.805  -0.062 -0.286 -0.627 -3.754 C10  NTH 11 
NTH C11  C11  C 0 1 N N N -15.436 7.495  -1.264 -0.549 -1.466 -1.421 C11  NTH 12 
NTH C12  C12  C 0 1 N N N -15.584 8.806  -2.120 -0.340 -1.195 0.077  C12  NTH 13 
NTH C13  C13  C 0 1 N N S -14.915 10.002 -1.389 1.112  -0.803 0.261  C13  NTH 14 
NTH C14  C14  C 0 1 N N S -13.412 9.609  -1.086 1.323  0.540  -0.485 C14  NTH 15 
NTH C15  C15  C 0 1 N N N -12.719 10.958 -0.724 2.697  0.984  0.030  C15  NTH 16 
NTH C16  C16  C 0 1 N N N -13.437 11.995 -1.653 2.631  0.637  1.542  C16  NTH 17 
NTH C17  C17  C 0 1 N N R -14.601 11.189 -2.216 1.560  -0.489 1.684  C17  NTH 18 
NTH O17  O17  O 0 1 N N N -14.937 11.186 -3.417 0.432  -0.016 2.465  O17  NTH 19 
NTH C18  C18  C 0 1 N N N -15.995 10.465 -0.372 2.019  -1.878 -0.341 C18  NTH 20 
NTH C20  C20  C 0 1 N N N -14.086 11.734 -4.297 0.415  -0.193 3.796  C20  NTH 21 
NTH O20  O20  O 0 1 N N N -13.212 11.077 -4.851 1.339  -0.746 4.343  O20  NTH 22 
NTH C21  C21  C 0 1 N N N -13.772 13.518 -6.055 -0.525 -0.026 6.084  C21  NTH 23 
NTH C22  C22  C 0 1 N N N -14.209 13.223 -4.617 -0.756 0.298  4.606  C22  NTH 24 
NTH C23  C23  C 0 1 N N N -13.895 15.010 -6.364 -1.697 0.464  6.895  C23  NTH 25 
NTH O23  O23  O 0 1 N N N -14.336 15.828 -5.622 -2.621 1.017  6.347  O23  NTH 26 
NTH O24  O24  O 0 1 N N N -13.441 15.317 -7.590 -1.714 0.287  8.225  O24  NTH 27 
NTH H11  H11  H 0 1 N N N -13.517 4.813  -1.987 -2.412 -0.427 -3.520 H11  NTH 28 
NTH H12  H12  H 0 1 N N N -15.198 4.697  -1.390 -1.849 -2.103 -3.662 H12  NTH 29 
NTH H21  H21  H 0 1 N N N -14.120 2.543  -1.205 -3.070 -1.347 -5.698 H21  NTH 30 
NTH H22  H22  H 0 1 N N N -14.391 3.220  0.428  -1.371 -1.757 -6.059 H22  NTH 31 
NTH H7   H7   H 0 1 N N N -10.590 4.464  0.581  -0.125 1.789  -6.231 H7   NTH 32 
NTH H61  H61  H 0 1 N N N -10.555 6.680  1.139  1.600  2.075  -4.870 H61  NTH 33 
NTH H62  H62  H 0 1 N N N -12.075 7.142  1.998  2.311  0.479  -4.514 H62  NTH 34 
NTH H71  H71  H 0 1 N N N -11.296 7.838  -0.845 0.745  2.244  -2.576 H71  NTH 35 
NTH H72  H72  H 0 1 N N N -11.326 8.951  0.541  2.493  1.906  -2.524 H72  NTH 36 
NTH H8   H8   H 0 1 N N N -13.755 8.586  0.785  1.964  -0.539 -2.254 H8   NTH 37 
NTH H9   H9   H 0 1 N N N -13.453 7.000  -1.856 -0.880 0.555  -2.057 H9   NTH 38 
NTH H10  H10  H 0 1 N N N -14.498 5.742  0.812  0.382  -1.467 -3.939 H10  NTH 39 
NTH H111 1H11 H 0 0 N N N -15.845 6.659  -1.833 0.072  -2.310 -1.720 H111 NTH 40 
NTH H112 2H11 H 0 0 N N N -16.002 7.617  -0.340 -1.595 -1.717 -1.595 H112 NTH 41 
NTH H121 1H12 H 0 0 N N N -15.104 8.661  -3.088 -0.557 -2.096 0.650  H121 NTH 42 
NTH H122 2H12 H 0 0 N N N -16.642 9.021  -2.272 -0.989 -0.382 0.401  H122 NTH 43 
NTH H14  H14  H 0 1 N N N -12.916 9.318  -2.021 0.560  1.267  -0.207 H14  NTH 44 
NTH H151 1H15 H 0 0 N N N -12.870 11.205 0.327  3.492  0.421  -0.459 H151 NTH 45 
NTH H152 2H15 H 0 0 N N N -11.651 10.917 -0.936 2.836  2.055  -0.114 H152 NTH 46 
NTH H161 1H16 H 0 0 N N N -12.773 12.327 -2.451 3.601  0.278  1.887  H161 NTH 47 
NTH H162 2H16 H 0 0 N N N -13.798 12.847 -1.079 2.332  1.516  2.114  H162 NTH 48 
NTH H17  H17  H 0 1 N N N -15.374 11.860 -1.836 2.000  -1.370 2.152  H17  NTH 49 
NTH H181 1H18 H 0 0 N N N -15.878 9.910  0.559  1.752  -2.033 -1.387 H181 NTH 50 
NTH H182 2H18 H 0 0 N N N -16.986 10.278 -0.785 3.058  -1.555 -0.275 H182 NTH 51 
NTH H183 3H18 H 0 0 N N N -15.877 11.531 -0.177 1.892  -2.810 0.208  H183 NTH 52 
NTH H221 1H22 H 0 0 N N N -14.392 12.974 -6.770 -0.425 -1.105 6.207  H221 NTH 53 
NTH H222 2H22 H 0 0 N N N -12.734 13.224 -6.216 0.384  0.464  6.426  H222 NTH 54 
NTH H211 1H21 H 0 0 N N N -13.594 13.773 -3.903 -0.856 1.376  4.483  H211 NTH 55 
NTH H212 2H21 H 0 0 N N N -15.248 13.516 -4.458 -1.666 -0.193 4.264  H212 NTH 56 
NTH H24  H24  H 0 1 N N N -13.517 16.244 -7.782 -2.465 0.602  8.745  H24  NTH 57 
# 
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 
NTH C1  C2   SING N N 1  
NTH C1  C10  SING N N 2  
NTH C1  H11  SING N N 3  
NTH C1  H12  SING N N 4  
NTH C2  C3   SING N N 5  
NTH C2  H21  SING N N 6  
NTH C2  H22  SING N N 7  
NTH C3  O3   DOUB N N 8  
NTH C3  C4   SING N N 9  
NTH C4  C5   DOUB N N 10 
NTH C4  H7   SING N N 11 
NTH C5  C6   SING N N 12 
NTH C5  C10  SING N N 13 
NTH C6  C7   SING N N 14 
NTH C6  H61  SING N N 15 
NTH C6  H62  SING N N 16 
NTH C7  C8   SING N N 17 
NTH C7  H71  SING N N 18 
NTH C7  H72  SING N N 19 
NTH C8  C9   SING N N 20 
NTH C8  C14  SING N N 21 
NTH C8  H8   SING N N 22 
NTH C9  C10  SING N N 23 
NTH C9  C11  SING N N 24 
NTH C9  H9   SING N N 25 
NTH C10 H10  SING N N 26 
NTH C11 C12  SING N N 27 
NTH C11 H111 SING N N 28 
NTH C11 H112 SING N N 29 
NTH C12 C13  SING N N 30 
NTH C12 H121 SING N N 31 
NTH C12 H122 SING N N 32 
NTH C13 C14  SING N N 33 
NTH C13 C17  SING N N 34 
NTH C13 C18  SING N N 35 
NTH C14 C15  SING N N 36 
NTH C14 H14  SING N N 37 
NTH C15 C16  SING N N 38 
NTH C15 H151 SING N N 39 
NTH C15 H152 SING N N 40 
NTH C16 C17  SING N N 41 
NTH C16 H161 SING N N 42 
NTH C16 H162 SING N N 43 
NTH C17 O17  SING N N 44 
NTH C17 H17  SING N N 45 
NTH O17 C20  SING N N 46 
NTH C18 H181 SING N N 47 
NTH C18 H182 SING N N 48 
NTH C18 H183 SING N N 49 
NTH C20 O20  DOUB N N 50 
NTH C20 C22  SING N N 51 
NTH C21 C22  SING N N 52 
NTH C21 C23  SING N N 53 
NTH C21 H221 SING N N 54 
NTH C21 H222 SING N N 55 
NTH C22 H211 SING N N 56 
NTH C22 H212 SING N N 57 
NTH C23 O23  DOUB N N 58 
NTH C23 O24  SING N N 59 
NTH O24 H24  SING N N 60 
# 
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 
NTH SMILES           ACDLabs              10.04 O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4                                                                                                                           
NTH InChI            InChI                1.02b InChI=1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1/f/h24H 
NTH InChIKey         InChI                1.02b IRQUJNVGEAJGSD-YJHQAXSYDB                                                                                                                                                   
NTH SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O                                                                                                    
NTH SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O                                                                                                            
NTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34                                                                                                     
NTH SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34                                                                                                                             
# 
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 
NTH "SYSTEMATIC NAME" ACDLabs              10.04 "4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid"                                                           
NTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid" 
# 
