data_SNL
# 
_chem_comp.id                                    SNL 
_chem_comp.name                                  SPIRONOLACTONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID, GAMMA-LACTONE ACETATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-18 
_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                        416.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SNL 
_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        2AB2 
_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 
SNL C8   C8   C 0 1 N N N 21.502 49.118 9.332  -3.384 1.525  0.578  C8   SNL 1  
SNL C4   C4   C 0 1 N N N 20.644 52.272 11.431 -1.722 -1.486 -0.985 C4   SNL 2  
SNL C5   C5   C 0 1 N N S 21.139 50.849 11.059 -2.195 -0.563 0.121  C5   SNL 3  
SNL C2   C2   C 0 1 N N R 18.132 51.231 14.376 1.934  -1.608 0.289  C2   SNL 4  
SNL C6   C6   C 0 1 N N S 19.915 49.910 11.017 -1.180 0.611  0.200  C6   SNL 5  
SNL C1   C1   C 0 1 N N N 17.647 52.669 14.748 2.475  -2.589 -0.737 C1   SNL 6  
SNL C3   C3   C 0 1 N N N 20.014 52.286 12.849 -0.370 -2.068 -0.545 C3   SNL 7  
SNL C7   C7   C 0 1 N N N 20.358 48.635 10.312 -1.921 1.608  1.098  C7   SNL 8  
SNL C9   C9   C 0 1 N N R 21.747 50.655 9.628  -3.521 0.143  -0.089 C9   SNL 9  
SNL C10  C10  C 0 1 N N N 22.262 50.361 12.090 -2.217 -1.318 1.451  C10  SNL 10 
SNL C11  C11  C 0 1 N N N 19.164 50.791 15.422 1.558  -2.395 1.546  C11  SNL 11 
SNL C12  C12  C 0 1 N N N 16.597 52.689 15.910 3.941  -2.932 -0.476 C12  SNL 12 
SNL C13  C13  C 0 1 N N N 21.236 51.613 8.501  -3.848 0.304  -1.583 C13  SNL 13 
SNL C14  C14  C 0 1 N N N 22.314 52.726 8.587  -5.392 0.224  -1.583 C14  SNL 14 
SNL C15  C15  C 0 1 N N N 23.537 52.032 9.062  -5.752 -0.331 -0.221 C15  SNL 15 
SNL C16  C16  C 0 1 N N N 16.495 50.595 10.577 2.538  3.180  -0.211 C16  SNL 16 
SNL C17  C17  C 0 1 N N N 15.624 50.604 9.375  3.129  4.099  -1.250 C17  SNL 17 
SNL C18  C18  C 0 1 N N N 15.469 51.659 15.755 4.722  -1.633 -0.495 C18  SNL 18 
SNL C19  C19  C 0 1 N N N 15.773 50.430 14.964 4.190  -0.540 0.327  C19  SNL 19 
SNL C20  C20  C 0 1 N N N 16.961 50.201 14.368 2.906  -0.539 0.684  C20  SNL 20 
SNL C21  C21  C 0 1 N N N 17.317 48.817 13.878 2.414  0.608  1.548  C21  SNL 21 
SNL C22  C22  C 0 1 N N R 18.023 48.844 12.518 1.136  1.176  0.928  C22  SNL 22 
SNL C23  C23  C 0 1 N N R 19.248 49.841 12.429 0.112  0.050  0.761  C23  SNL 23 
SNL C24  C24  C 0 1 N N S 18.815 51.270 12.910 0.650  -0.971 -0.254 C24  SNL 24 
SNL O57  O57  O 0 1 N N N 24.681 52.337 9.018  -6.877 -0.509 0.182  O57  SNL 25 
SNL O58  O58  O 0 1 N N N 23.192 50.853 9.635  -4.633 -0.595 0.474  O58  SNL 26 
SNL O59  O59  O 0 1 N N N 16.885 51.597 11.116 2.787  3.353  0.963  O59  SNL 27 
SNL O60  O60  O 0 1 N N N 14.384 51.828 16.273 5.732  -1.504 -1.154 O60  SNL 28 
SNL S61  S61  S 0 1 N N N 16.903 48.945 11.093 1.516  1.893  -0.689 S61  SNL 29 
SNL H81  1H8  H 0 1 N N N 22.430 48.504 9.405  -4.084 1.612  1.410  H81  SNL 30 
SNL H82  2H8  H 0 1 N N N 21.277 48.908 8.260  -3.569 2.313  -0.152 H82  SNL 31 
SNL H41  1H4  H 0 1 N N N 21.456 53.029 11.333 -1.600 -0.924 -1.911 H41  SNL 32 
SNL H42  2H4  H 0 1 N N N 19.942 52.677 10.664 -2.443 -2.291 -1.131 H42  SNL 33 
SNL H6   H6   H 0 1 N N N 19.054 50.267 10.404 -1.018 1.041  -0.789 H6   SNL 34 
SNL H11  1H1  H 0 1 N N N 18.513 53.329 14.986 2.385  -2.150 -1.730 H11  SNL 35 
SNL H12  2H1  H 0 1 N N N 17.252 53.198 13.849 1.884  -3.504 -0.699 H12  SNL 36 
SNL H31  1H3  H 0 1 N N N 20.769 52.090 13.645 0.015  -2.711 -1.336 H31  SNL 37 
SNL H32  2H3  H 0 1 N N N 19.710 53.312 13.162 -0.516 -2.665 0.356  H32  SNL 38 
SNL H71  1H7  H 0 1 N N N 19.532 48.076 9.812  -1.865 1.302  2.143  H71  SNL 39 
SNL H72  2H7  H 0 1 N N N 20.661 47.811 11.000 -1.522 2.614  0.968  H72  SNL 40 
SNL H101 1H10 H 0 0 N N N 22.617 49.338 11.822 -1.229 -1.735 1.648  H101 SNL 41 
SNL H102 2H10 H 0 0 N N N 23.104 51.088 12.161 -2.489 -0.633 2.253  H102 SNL 42 
SNL H103 3H10 H 0 0 N N N 21.907 50.414 13.145 -2.947 -2.125 1.398  H103 SNL 43 
SNL H111 1H11 H 0 0 N N N 19.510 49.764 15.156 2.441  -2.900 1.937  H111 SNL 44 
SNL H112 2H11 H 0 0 N N N 20.005 51.515 15.528 1.166  -1.712 2.299  H112 SNL 45 
SNL H113 3H11 H 0 0 N N N 18.775 50.858 16.465 0.797  -3.136 1.296  H113 SNL 46 
SNL H121 1H12 H 0 0 N N N 17.103 52.568 16.896 4.310  -3.598 -1.256 H121 SNL 47 
SNL H122 2H12 H 0 0 N N N 16.175 53.713 16.037 4.041  -3.410 0.499  H122 SNL 48 
SNL H131 1H13 H 0 0 N N N 21.093 51.150 7.496  -3.508 1.271  -1.954 H131 SNL 49 
SNL H132 2H13 H 0 0 N N N 20.177 51.952 8.593  -3.415 -0.509 -2.166 H132 SNL 50 
SNL H141 1H14 H 0 0 N N N 22.455 53.294 7.638  -5.824 1.216  -1.714 H141 SNL 51 
SNL H142 2H14 H 0 0 N N N 22.015 53.598 9.213  -5.737 -0.448 -2.369 H142 SNL 52 
SNL H171 1H17 H 0 0 N N N 15.262 49.675 8.875  4.088  3.702  -1.582 H171 SNL 53 
SNL H172 2H17 H 0 0 N N N 14.727 51.220 9.619  2.450  4.170  -2.100 H172 SNL 54 
SNL H173 3H17 H 0 0 N N N 16.134 51.220 8.599  3.275  5.089  -0.818 H173 SNL 55 
SNL H19  H19  H 0 1 N N N 15.050 49.612 14.804 4.839  0.265  0.641  H19  SNL 56 
SNL H211 1H21 H 0 0 N N N 17.922 48.265 14.634 3.177  1.386  1.592  H211 SNL 57 
SNL H212 2H21 H 0 0 N N N 16.419 48.156 13.852 2.203  0.243  2.554  H212 SNL 58 
SNL H22  H22  H 0 1 N N N 18.482 47.830 12.448 0.726  1.946  1.581  H22  SNL 59 
SNL H23  H23  H 0 1 N N N 20.032 49.432 13.108 -0.078 -0.439 1.717  H23  SNL 60 
SNL H24  H24  H 0 1 N N N 18.035 51.635 12.201 0.879  -0.446 -1.182 H24  SNL 61 
# 
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 
SNL C8  C7   SING N N 1  
SNL C8  C9   SING N N 2  
SNL C8  H81  SING N N 3  
SNL C8  H82  SING N N 4  
SNL C4  C5   SING N N 5  
SNL C4  C3   SING N N 6  
SNL C4  H41  SING N N 7  
SNL C4  H42  SING N N 8  
SNL C5  C6   SING N N 9  
SNL C5  C9   SING N N 10 
SNL C5  C10  SING N N 11 
SNL C2  C1   SING N N 12 
SNL C2  C11  SING N N 13 
SNL C2  C20  SING N N 14 
SNL C2  C24  SING N N 15 
SNL C6  C7   SING N N 16 
SNL C6  C23  SING N N 17 
SNL C6  H6   SING N N 18 
SNL C1  C12  SING N N 19 
SNL C1  H11  SING N N 20 
SNL C1  H12  SING N N 21 
SNL C3  C24  SING N N 22 
SNL C3  H31  SING N N 23 
SNL C3  H32  SING N N 24 
SNL C7  H71  SING N N 25 
SNL C7  H72  SING N N 26 
SNL C9  C13  SING N N 27 
SNL C9  O58  SING N N 28 
SNL C10 H101 SING N N 29 
SNL C10 H102 SING N N 30 
SNL C10 H103 SING N N 31 
SNL C11 H111 SING N N 32 
SNL C11 H112 SING N N 33 
SNL C11 H113 SING N N 34 
SNL C12 C18  SING N N 35 
SNL C12 H121 SING N N 36 
SNL C12 H122 SING N N 37 
SNL C13 C14  SING N N 38 
SNL C13 H131 SING N N 39 
SNL C13 H132 SING N N 40 
SNL C14 C15  SING N N 41 
SNL C14 H141 SING N N 42 
SNL C14 H142 SING N N 43 
SNL C15 O57  DOUB N N 44 
SNL C15 O58  SING N N 45 
SNL C16 C17  SING N N 46 
SNL C16 O59  DOUB N N 47 
SNL C16 S61  SING N N 48 
SNL C17 H171 SING N N 49 
SNL C17 H172 SING N N 50 
SNL C17 H173 SING N N 51 
SNL C18 C19  SING N N 52 
SNL C18 O60  DOUB N N 53 
SNL C19 C20  DOUB N N 54 
SNL C19 H19  SING N N 55 
SNL C20 C21  SING N N 56 
SNL C21 C22  SING N N 57 
SNL C21 H211 SING N N 58 
SNL C21 H212 SING N N 59 
SNL C22 C23  SING N N 60 
SNL C22 S61  SING N N 61 
SNL C22 H22  SING N N 62 
SNL C23 C24  SING N N 63 
SNL C23 H23  SING N N 64 
SNL C24 H24  SING N N 65 
# 
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 
SNL SMILES           ACDLabs              10.04 O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5                                                                                                                        
SNL InChI            InChI                1.02b InChI=1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 
SNL InChIKey         InChI                1.02b LXMSZDCAJNLERA-ZHYRCANABW                                                                                                                                                        
SNL SMILES_CANONICAL CACTVS               3.341 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13                                                                                             
SNL SMILES           CACTVS               3.341 CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13                                                                                                        
SNL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C                                                                                            
SNL SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)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 
SNL "SYSTEMATIC NAME" ACDLabs              10.04 
;S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate
;
SNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
;
# 
