data_CI2
# 
_chem_comp.id                                    CI2 
_chem_comp.name                                  (5BETA)-PREGNANE-3,20-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-16 
_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                        316.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CI2 
_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        1XV9 
_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 
CI2 C1  C1  C 0 1 N N N 28.323 50.892 31.423 4.927  1.984  -0.319 C1  CI2 1  
CI2 C2  C2  C 0 1 N N N 28.336 52.346 31.879 4.457  0.562  -0.154 C2  CI2 2  
CI2 O3  O3  O 0 1 N N N 29.346 52.932 32.103 5.017  -0.172 0.624  O3  CI2 3  
CI2 C4  C4  C 0 1 N N S 26.975 52.997 32.104 3.290  0.055  -0.962 C4  CI2 4  
CI2 C5  C5  C 0 1 N N N 27.011 54.199 33.106 3.388  -1.480 -1.143 C5  CI2 5  
CI2 C6  C6  C 0 1 N N N 25.919 55.173 32.619 2.078  -2.074 -0.557 C6  CI2 6  
CI2 C7  C7  C 0 1 N N S 25.239 54.382 31.491 1.095  -0.902 -0.655 C7  CI2 7  
CI2 C8  C8  C 0 1 N N R 24.249 55.065 30.525 -0.099 -0.960 0.279  C8  CI2 8  
CI2 C9  C9  C 0 1 N N N 23.149 55.847 31.319 -0.971 -2.173 -0.042 C9  CI2 9  
CI2 C10 C10 C 0 1 N N N 22.080 56.464 30.379 -2.193 -2.183 0.879  C10 CI2 10 
CI2 C11 C11 C 0 1 N N R 21.425 55.408 29.451 -3.004 -0.903 0.659  C11 CI2 11 
CI2 C12 C12 C 0 1 N N N 20.415 54.569 30.298 -3.438 -0.836 -0.810 C12 CI2 12 
CI2 C13 C13 C 0 1 N N N 19.874 53.283 29.625 -4.098 0.502  -1.059 C13 CI2 13 
CI2 O14 O14 O 0 1 N N N 18.808 52.836 29.944 -5.187 0.569  -1.577 O14 CI2 14 
CI2 C15 C15 C 0 1 N N N 20.810 52.536 28.654 -3.358 1.754  -0.643 C15 CI2 15 
CI2 C16 C16 C 0 1 N N N 21.724 53.470 27.839 -2.929 1.599  0.820  C16 CI2 16 
CI2 C17 C17 C 0 1 N N S 22.474 54.571 28.646 -2.133 0.308  1.000  C17 CI2 17 
CI2 C18 C18 C 0 1 N N N 23.113 55.538 27.638 -1.647 0.212  2.448  C18 CI2 18 
CI2 C19 C19 C 0 1 N N S 23.597 53.983 29.588 -0.904 0.333  0.072  C19 CI2 19 
CI2 C20 C20 C 0 1 N N N 24.679 53.102 28.894 -0.066 1.578  0.346  C20 CI2 20 
CI2 C21 C21 C 0 1 N N N 25.672 52.477 29.904 1.223  1.582  -0.494 C21 CI2 21 
CI2 C22 C22 C 0 1 N N S 26.328 53.534 30.814 1.985  0.293  -0.210 C22 CI2 22 
CI2 C23 C23 C 0 1 N N N 27.346 54.312 29.981 2.220  0.153  1.296  C23 CI2 23 
CI2 H24 H24 H 0 1 N N N 29.344 50.546 31.377 5.774  2.166  0.342  H24 CI2 24 
CI2 H25 H25 H 0 1 N N N 27.931 50.837 30.410 5.230  2.150  -1.353 H25 CI2 25 
CI2 H26 H26 H 0 1 N N N 27.747 50.286 32.141 4.115  2.666  -0.065 H26 CI2 26 
CI2 H27 H27 H 0 1 N N N 26.321 52.248 32.538 3.261  0.549  -1.933 H27 CI2 27 
CI2 H28 H28 H 0 1 N N N 27.974 54.697 33.092 3.471  -1.728 -2.201 H28 CI2 28 
CI2 H29 H29 H 0 1 N N N 26.839 53.877 34.127 4.250  -1.866 -0.599 H29 CI2 29 
CI2 H30 H30 H 0 1 N N N 25.226 55.425 33.410 1.734  -2.916 -1.158 H30 CI2 30 
CI2 H31 H31 H 0 1 N N N 26.356 56.080 32.227 2.220  -2.373 0.481  H31 CI2 31 
CI2 H32 H32 H 0 1 N N N 24.630 53.677 32.025 0.765  -0.767 -1.685 H32 CI2 32 
CI2 H33 H33 H 0 1 N N N 24.806 55.738 29.896 0.245  -1.017 1.312  H33 CI2 33 
CI2 H34 H34 H 0 1 N N N 23.612 56.623 31.905 -1.299 -2.120 -1.080 H34 CI2 34 
CI2 H35 H35 H 0 1 N N N 22.675 55.198 32.040 -0.394 -3.086 0.110  H35 CI2 35 
CI2 H36 H36 H 0 1 N N N 22.540 57.215 29.752 -2.813 -3.050 0.652  H36 CI2 36 
CI2 H37 H37 H 0 1 N N N 21.329 56.981 30.962 -1.865 -2.232 1.917  H37 CI2 37 
CI2 H38 H38 H 0 1 N N N 20.854 55.947 28.713 -3.885 -0.912 1.301  H38 CI2 38 
CI2 H39 H39 H 0 1 N N N 20.914 54.252 31.202 -2.565 -0.938 -1.455 H39 CI2 39 
CI2 H40 H40 H 0 1 N N N 19.581 55.175 30.627 -4.146 -1.637 -1.020 H40 CI2 40 
CI2 H41 H41 H 0 1 N N N 20.215 51.933 27.992 -2.477 1.885  -1.271 H41 CI2 41 
CI2 H42 H42 H 0 1 N N N 21.414 51.864 29.237 -4.014 2.618  -0.742 H42 CI2 42 
CI2 H43 H43 H 0 1 N N N 22.428 52.889 27.268 -2.312 2.449  1.109  H43 CI2 43 
CI2 H44 H44 H 0 1 N N N 21.107 53.967 27.111 -3.814 1.561  1.455  H44 CI2 44 
CI2 H45 H45 H 0 1 N N N 22.358 55.999 27.022 -2.506 0.208  3.119  H45 CI2 45 
CI2 H46 H46 H 0 1 N N N 23.821 55.029 26.999 -1.079 -0.709 2.580  H46 CI2 46 
CI2 H47 H47 H 0 1 N N N 23.644 56.341 28.127 -1.012 1.068  2.675  H47 CI2 47 
CI2 H48 H48 H 0 1 N N N 23.090 53.307 30.262 -1.243 0.357  -0.964 H48 CI2 48 
CI2 H49 H49 H 0 1 N N N 24.201 52.292 28.360 -0.653 2.463  0.103  H49 CI2 49 
CI2 H50 H50 H 0 1 N N N 25.222 53.688 28.166 0.198  1.604  1.403  H50 CI2 50 
CI2 H51 H51 H 0 1 N N N 25.140 51.752 30.508 0.973  1.601  -1.555 H51 CI2 51 
CI2 H52 H52 H 0 1 N N N 26.426 51.931 29.359 1.828  2.452  -0.239 H52 CI2 52 
CI2 H53 H53 H 0 1 N N N 26.869 54.774 29.137 1.269  0.235  1.821  H53 CI2 53 
CI2 H54 H54 H 0 1 N N N 28.131 53.676 29.610 2.668  -0.819 1.505  H54 CI2 54 
CI2 H55 H55 H 0 1 N N N 27.807 55.086 30.567 2.892  0.942  1.633  H55 CI2 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 
CI2 C1  C2  SING N N 1  
CI2 C1  H24 SING N N 2  
CI2 C1  H25 SING N N 3  
CI2 C1  H26 SING N N 4  
CI2 C2  O3  DOUB N N 5  
CI2 C2  C4  SING N N 6  
CI2 C4  C5  SING N N 7  
CI2 C4  C22 SING N N 8  
CI2 C4  H27 SING N N 9  
CI2 C5  C6  SING N N 10 
CI2 C5  H28 SING N N 11 
CI2 C5  H29 SING N N 12 
CI2 C6  C7  SING N N 13 
CI2 C6  H30 SING N N 14 
CI2 C6  H31 SING N N 15 
CI2 C7  C8  SING N N 16 
CI2 C7  C22 SING N N 17 
CI2 C7  H32 SING N N 18 
CI2 C8  C9  SING N N 19 
CI2 C8  C19 SING N N 20 
CI2 C8  H33 SING N N 21 
CI2 C9  C10 SING N N 22 
CI2 C9  H34 SING N N 23 
CI2 C9  H35 SING N N 24 
CI2 C10 C11 SING N N 25 
CI2 C10 H36 SING N N 26 
CI2 C10 H37 SING N N 27 
CI2 C11 C12 SING N N 28 
CI2 C11 C17 SING N N 29 
CI2 C11 H38 SING N N 30 
CI2 C12 C13 SING N N 31 
CI2 C12 H39 SING N N 32 
CI2 C12 H40 SING N N 33 
CI2 C13 O14 DOUB N N 34 
CI2 C13 C15 SING N N 35 
CI2 C15 C16 SING N N 36 
CI2 C15 H41 SING N N 37 
CI2 C15 H42 SING N N 38 
CI2 C16 C17 SING N N 39 
CI2 C16 H43 SING N N 40 
CI2 C16 H44 SING N N 41 
CI2 C17 C18 SING N N 42 
CI2 C17 C19 SING N N 43 
CI2 C18 H45 SING N N 44 
CI2 C18 H46 SING N N 45 
CI2 C18 H47 SING N N 46 
CI2 C19 C20 SING N N 47 
CI2 C19 H48 SING N N 48 
CI2 C20 C21 SING N N 49 
CI2 C20 H49 SING N N 50 
CI2 C20 H50 SING N N 51 
CI2 C21 C22 SING N N 52 
CI2 C21 H51 SING N N 53 
CI2 C21 H52 SING N N 54 
CI2 C22 C23 SING N N 55 
CI2 C23 H53 SING N N 56 
CI2 C23 H54 SING N N 57 
CI2 C23 H55 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 
CI2 SMILES           ACDLabs              10.04 O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C                                                                                                            
CI2 InChI            InChI                1.02b InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 
CI2 InChIKey         InChI                1.02b XMRPGKVKISIQBV-XWOJZHJZBA                                                                                                                            
CI2 SMILES_CANONICAL CACTVS               3.341 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C                                                                                  
CI2 SMILES           CACTVS               3.341 CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                           
CI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C                                                                               
CI2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)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 
CI2 "SYSTEMATIC NAME" ACDLabs              10.04 (5alpha,8alpha,10alpha,14beta,17alpha)-pregnane-3,20-dione                                                                           
CI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 
# 
