data_C0R
# 
_chem_comp.id                                    C0R 
_chem_comp.name                                  CORTICOSTERONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-18 
_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                        346.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C0R 
_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        1Y5R 
_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 
C0R C1   C1   C 0 1 N N N 61.977 55.550 14.580 3.057  1.593  0.448  C1   C0R 1  
C0R C2   C2   C 0 1 N N N 61.452 54.149 14.810 4.536  1.695  0.079  C2   C0R 2  
C0R C3   C3   C 0 1 N N N 61.280 53.503 13.444 5.191  0.383  0.463  C3   C0R 3  
C0R C4   C4   C 0 1 N N N 62.388 53.507 12.504 4.524  -0.840 0.004  C4   C0R 4  
C0R C5   C5   C 0 1 N N N 63.472 54.445 12.765 3.231  -0.813 -0.320 C5   C0R 5  
C0R C6   C6   C 0 1 N N N 64.673 54.506 11.844 2.597  -2.104 -0.805 C6   C0R 6  
C0R C7   C7   C 0 1 N N N 64.944 55.942 11.433 1.290  -2.329 -0.042 C7   C0R 7  
C0R C8   C8   C 0 1 N N S 65.039 56.895 12.620 0.393  -1.099 -0.206 C8   C0R 8  
C0R C9   C9   C 0 1 N N S 63.702 56.894 13.402 1.066  0.103  0.474  C9   C0R 9  
C0R C10  C10  C 0 1 N N R 63.364 55.441 13.917 2.385  0.406  -0.246 C10  C0R 10 
C0R C11  C11  C 0 1 N N S 63.600 57.997 14.495 0.178  1.344  0.438  C11  C0R 11 
C0R C12  C12  C 0 1 N N N 63.899 59.373 13.875 -1.210 1.069  1.037  C12  C0R 12 
C0R C13  C13  C 0 1 N N S 65.283 59.475 13.217 -1.821 -0.072 0.243  C13  C0R 13 
C0R C14  C14  C 0 1 N N S 65.158 58.352 12.136 -0.941 -1.324 0.504  C14  C0R 14 
C0R C15  C15  C 0 1 N N N 66.398 58.604 11.291 -1.807 -2.465 -0.019 C15  C0R 15 
C0R C16  C16  C 0 1 N N N 66.713 60.054 11.432 -3.270 -1.997 0.186  C16  C0R 16 
C0R C17  C17  C 0 1 N N S 65.609 60.693 12.283 -3.205 -0.538 0.709  C17  C0R 17 
C0R C18  C18  C 0 1 N N N 66.488 59.311 14.200 -1.844 0.268  -1.248 C18  C0R 18 
C0R C19  C19  C 0 1 N N N 64.325 54.901 14.979 2.057  0.820  -1.682 C19  C0R 19 
C0R C20  C20  C 0 1 N N N 66.092 61.994 12.940 -4.320 0.288  0.121  C20  C0R 20 
C0R C21  C21  C 0 1 N N N 65.011 62.811 13.645 -5.628 0.422  0.859  C21  C0R 21 
C0R O1   O1   O 0 1 N N N 60.227 52.965 13.125 6.213  0.346  1.116  O1   C0R 22 
C0R O2   O2   O 0 1 N N N 64.380 57.777 15.545 0.024  1.765  -0.919 O2   C0R 23 
C0R O3   O3   O 0 1 N N N 67.241 62.146 13.227 -4.166 0.843  -0.940 O3   C0R 24 
C0R O4   O4   O 0 1 N N N 63.807 62.794 13.092 -6.517 1.248  0.105  O4   C0R 25 
C0R H11A 1H1  H 0 0 N N N 61.993 56.162 15.512 2.968  1.468  1.527  H11A C0R 26 
C0R H12  2H1  H 0 1 N N N 61.270 56.184 13.996 2.553  2.514  0.156  H12  C0R 27 
C0R H21  1H2  H 0 1 N N N 60.521 54.127 15.424 4.999  2.515  0.627  H21  C0R 28 
C0R H22  2H2  H 0 1 N N N 62.093 53.550 15.499 4.640  1.860  -0.994 H22  C0R 29 
C0R H4   H4   H 0 1 N N N 62.405 52.830 11.633 5.079  -1.763 -0.071 H4   C0R 30 
C0R H61  1H6  H 0 1 N N N 64.556 53.835 10.962 3.276  -2.936 -0.620 H61  C0R 31 
C0R H62  2H6  H 0 1 N N N 65.571 54.026 12.298 2.389  -2.030 -1.872 H62  C0R 32 
C0R H71  1H7  H 0 1 N N N 64.183 56.296 10.699 1.508  -2.483 1.015  H71  C0R 33 
C0R H72  2H7  H 0 1 N N N 65.857 56.008 10.796 0.782  -3.206 -0.441 H72  C0R 34 
C0R H8   H8   H 0 1 N N N 65.914 56.564 13.226 0.238  -0.889 -1.264 H8   C0R 35 
C0R H9   H9   H 0 1 N N N 62.901 57.184 12.683 1.279  -0.150 1.512  H9   C0R 36 
C0R H11  H11  H 0 1 N N N 62.555 57.973 14.882 0.659  2.141  1.005  H11  C0R 37 
C0R H121 1H12 H 0 0 N N N 63.765 60.181 14.632 -1.834 1.958  0.951  H121 C0R 38 
C0R H122 2H12 H 0 0 N N N 63.100 59.658 13.152 -1.112 0.782  2.084  H122 C0R 39 
C0R H14  H14  H 0 1 N N N 64.183 58.426 11.599 -0.772 -1.450 1.574  H14  C0R 40 
C0R H151 1H15 H 0 0 N N N 66.286 58.276 10.231 -1.610 -2.635 -1.077 H151 C0R 41 
C0R H152 2H15 H 0 0 N N N 67.254 57.938 11.551 -1.619 -3.375 0.552  H152 C0R 42 
C0R H161 1H16 H 0 0 N N N 66.852 60.564 10.450 -3.801 -2.002 -0.766 H161 C0R 43 
C0R H162 2H16 H 0 0 N N N 67.734 60.237 11.840 -3.775 -2.647 0.900  H162 C0R 44 
C0R H17  H17  H 0 1 N N N 64.697 61.074 11.767 -3.244 -0.517 1.798  H17  C0R 45 
C0R H181 1H18 H 0 0 N N N 66.398 58.354 14.766 -0.830 0.228  -1.646 H181 C0R 46 
C0R H182 2H18 H 0 0 N N N 67.493 59.385 13.722 -2.469 -0.453 -1.775 H182 C0R 47 
C0R H183 3H18 H 0 0 N N N 66.404 60.040 15.040 -2.250 1.270  -1.387 H183 C0R 48 
C0R H191 1H19 H 0 0 N N N 63.981 53.944 15.436 2.948  0.721  -2.302 H191 C0R 49 
C0R H192 2H19 H 0 0 N N N 65.329 54.822 14.499 1.268  0.178  -2.074 H192 C0R 50 
C0R H193 3H19 H 0 0 N N N 64.332 55.509 15.914 1.720  1.857  -1.693 H193 C0R 51 
C0R H211 1H21 H 0 0 N N N 65.355 63.865 13.766 -6.073 -0.564 0.992  H211 C0R 52 
C0R H212 2H21 H 0 0 N N N 64.939 62.498 14.713 -5.450 0.875  1.834  H212 C0R 53 
C0R HO2  HO2  H 0 1 N N N 64.318 58.450 16.212 -0.512 2.570  -0.903 HO2  C0R 54 
C0R HO4  HO4  H 0 1 N N N 63.135 63.302 13.531 -7.339 1.308  0.611  HO4  C0R 55 
# 
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 
C0R C1  C2   SING N N 1  
C0R C1  C10  SING N N 2  
C0R C1  H11A SING N N 3  
C0R C1  H12  SING N N 4  
C0R C2  C3   SING N N 5  
C0R C2  H21  SING N N 6  
C0R C2  H22  SING N N 7  
C0R C3  C4   SING N N 8  
C0R C3  O1   DOUB N N 9  
C0R C4  C5   DOUB N N 10 
C0R C4  H4   SING N N 11 
C0R C5  C6   SING N N 12 
C0R C5  C10  SING N N 13 
C0R C6  C7   SING N N 14 
C0R C6  H61  SING N N 15 
C0R C6  H62  SING N N 16 
C0R C7  C8   SING N N 17 
C0R C7  H71  SING N N 18 
C0R C7  H72  SING N N 19 
C0R C8  C9   SING N N 20 
C0R C8  C14  SING N N 21 
C0R C8  H8   SING N N 22 
C0R C9  C10  SING N N 23 
C0R C9  C11  SING N N 24 
C0R C9  H9   SING N N 25 
C0R C10 C19  SING N N 26 
C0R C11 C12  SING N N 27 
C0R C11 O2   SING N N 28 
C0R C11 H11  SING N N 29 
C0R C12 C13  SING N N 30 
C0R C12 H121 SING N N 31 
C0R C12 H122 SING N N 32 
C0R C13 C14  SING N N 33 
C0R C13 C17  SING N N 34 
C0R C13 C18  SING N N 35 
C0R C14 C15  SING N N 36 
C0R C14 H14  SING N N 37 
C0R C15 C16  SING N N 38 
C0R C15 H151 SING N N 39 
C0R C15 H152 SING N N 40 
C0R C16 C17  SING N N 41 
C0R C16 H161 SING N N 42 
C0R C16 H162 SING N N 43 
C0R C17 C20  SING N N 44 
C0R C17 H17  SING N N 45 
C0R C18 H181 SING N N 46 
C0R C18 H182 SING N N 47 
C0R C18 H183 SING N N 48 
C0R C19 H191 SING N N 49 
C0R C19 H192 SING N N 50 
C0R C19 H193 SING N N 51 
C0R C20 C21  SING N N 52 
C0R C20 O3   DOUB N N 53 
C0R C21 O4   SING N N 54 
C0R C21 H211 SING N N 55 
C0R C21 H212 SING N N 56 
C0R O2  HO2  SING N N 57 
C0R O4  HO4  SING N N 58 
# 
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 
C0R SMILES           ACDLabs              10.04 O=C(CO)C3C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C                                                                                                                        
C0R InChI            InChI                1.02b InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 
C0R InChIKey         InChI                1.02b OMFXVFTZEKFJBZ-HJTSIMOOBD                                                                                                                                               
C0R SMILES_CANONICAL CACTVS               3.341 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO                                                                                               
C0R SMILES           CACTVS               3.341 C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO                                                                                                         
C0R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O                                                                                               
C0R SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)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 
C0R "SYSTEMATIC NAME" ACDLabs              10.04 (9beta,11alpha)-11,21-dihydroxypregn-4-ene-3,20-dione                                                                                                
C0R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 
# 
