data_CO1
# 
_chem_comp.id                                    CO1 
_chem_comp.name                                  17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H44 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         24,25(S)-EPOXYCHOLESTEROL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-13 
_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                        400.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO1 
_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        1P8D 
_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 
CO1 O24  O24  O 0 1 N N N 60.102 7.820  94.801 0.645  0.630  -8.155 O24  CO1 1  
CO1 C22  C22  C 0 1 N N S 60.403 6.401  94.778 0.317  0.069  -6.883 C22  CO1 2  
CO1 C18  C18  C 0 1 N N N 61.844 6.198  94.159 -0.449 1.102  -6.052 C18  CO1 3  
CO1 C14  C14  C 0 1 N N N 62.114 4.799  93.469 -0.680 0.525  -4.665 C14  CO1 4  
CO1 C9   C9   C 0 1 N N N 63.382 4.267  93.516 -1.889 0.535  -4.187 C9   CO1 5  
CO1 C4   C4   C 0 1 N N N 63.771 2.894  92.940 -2.237 -0.012 -2.833 C4   CO1 6  
CO1 C1   C1   C 0 1 N N S 62.698 2.085  92.083 -1.005 0.065  -1.926 C1   CO1 7  
CO1 C3   C3   C 0 1 N N S 61.239 2.386  92.645 0.159  -0.672 -2.600 C3   CO1 8  
CO1 C8   C8   C 0 1 N N N 60.150 1.549  91.853 1.401  -0.736 -1.716 C8   CO1 9  
CO1 C11  C11  C 0 1 N N N 60.517 0.038  91.790 1.085  -1.318 -0.329 C11  CO1 10 
CO1 C5   C5   C 0 1 N N R 61.948 -0.262 91.150 -0.043 -0.496 0.293  C5   CO1 11 
CO1 C12  C12  C 0 1 N N N 61.905 0.215  89.640 0.341  0.984  0.309  C12  CO1 12 
CO1 C10  C10  C 0 1 N N R 62.537 -1.727 91.340 -0.556 -0.918 1.666  C10  CO1 13 
CO1 C13  C13  C 0 1 N N N 64.044 -1.471 91.080 -2.062 -0.552 1.673  C13  CO1 14 
CO1 C6   C6   C 0 1 N N N 64.348 -0.040 91.611 -2.386 -0.005 0.256  C6   CO1 15 
CO1 C2   C2   C 0 1 N N S 62.957 0.518  92.069 -1.296 -0.639 -0.613 C2   CO1 16 
CO1 C17  C17  C 0 1 N N R 61.910 -2.943 90.466 0.180  -0.152 2.766  C17  CO1 17 
CO1 C21  C21  C 0 1 N N N 60.351 -3.023 90.418 1.674  -0.475 2.699  C21  CO1 18 
CO1 C20  C20  C 0 1 N N N 62.422 -4.372 90.809 -0.370 -0.565 4.132  C20  CO1 19 
CO1 C23  C23  C 0 1 N N N 62.008 -4.985 92.167 0.366  0.200  5.232  C23  CO1 20 
CO1 C25  C25  C 0 1 N N S 62.588 -6.407 92.289 -0.184 -0.212 6.598  C25  CO1 21 
CO1 O27  O27  O 0 1 N N N 62.768 -7.094 93.494 -0.909 0.765  7.347  O27  CO1 22 
CO1 C26  C26  C 0 1 N N N 63.983 -6.591 92.822 0.401  0.466  7.838  C26  CO1 23 
CO1 C28  C28  C 0 1 N N N 64.743 -5.340 93.370 0.511  -0.361 9.120  C28  CO1 24 
CO1 C29  C29  C 0 1 N N N 64.809 -7.701 92.187 1.496  1.513  7.628  C29  CO1 25 
CO1 C7   C7   C 0 1 N N R 60.908 3.981  92.751 0.506  -0.019 -3.927 C7   CO1 26 
CO1 C16  C16  C 0 1 N N N 60.621 4.557  91.309 1.447  1.145  -3.611 C16  CO1 27 
CO1 C15  C15  C 0 1 N N N 59.660 4.171  93.677 1.255  -1.005 -4.827 C15  CO1 28 
CO1 C19  C19  C 0 1 N N N 59.266 5.626  94.016 1.602  -0.320 -6.151 C19  CO1 29 
CO1 H24  H24  H 0 1 N N N 59.236 7.941  95.172 -0.190 0.862  -8.582 H24  CO1 30 
CO1 H22  H22  H 0 1 N N N 60.425 5.973  95.807 -0.302 -0.815 -7.025 H22  CO1 31 
CO1 H181 1H18 H 0 0 N N N 62.066 7.022  93.442 -1.408 1.315  -6.525 H181 CO1 32 
CO1 H182 2H18 H 0 0 N N N 62.619 6.392  94.935 0.134  2.019  -5.976 H182 CO1 33 
CO1 H9   H9   H 0 1 N N N 64.091 4.945  94.018 -2.679 0.957  -4.791 H9   CO1 34 
CO1 H41  1H4  H 0 1 N N N 64.701 3.008  92.335 -2.553 -1.051 -2.931 H41  CO1 35 
CO1 H42  2H4  H 0 1 N N N 64.130 2.244  93.771 -3.047 0.575  -2.400 H42  CO1 36 
CO1 H1   H1   H 0 1 N N N 62.793 2.432  91.027 -0.737 1.106  -1.743 H1   CO1 37 
CO1 H3   H3   H 0 1 N N N 61.203 2.036  93.703 -0.175 -1.691 -2.796 H3   CO1 38 
CO1 H81  1H8  H 0 1 N N N 59.131 1.702  92.279 1.804  0.269  -1.595 H81  CO1 39 
CO1 H82  2H8  H 0 1 N N N 59.977 1.967  90.834 2.151  -1.361 -2.201 H82  CO1 40 
CO1 H111 1H11 H 0 0 N N N 60.437 -0.425 92.801 1.979  -1.298 0.294  H111 CO1 41 
CO1 H112 2H11 H 0 0 N N N 59.723 -0.534 91.255 0.724  -2.342 -0.430 H112 CO1 42 
CO1 H121 1H12 H 0 0 N N N 62.904 0.005  89.192 0.613  1.300  -0.697 H121 CO1 43 
CO1 H122 2H12 H 0 0 N N N 61.066 -0.242 89.063 -0.505 1.575  0.658  H122 CO1 44 
CO1 H123 3H12 H 0 0 N N N 61.594 1.280  89.529 1.188  1.132  0.978  H123 CO1 45 
CO1 H10  H10  H 0 1 N N N 62.275 -2.136 92.343 -0.428 -1.992 1.803  H10  CO1 46 
CO1 H131 1H13 H 0 0 N N N 64.706 -2.253 91.517 -2.257 0.213  2.424  H131 CO1 47 
CO1 H132 2H13 H 0 0 N N N 64.339 -1.618 90.015 -2.661 -1.439 1.878  H132 CO1 48 
CO1 H61  1H6  H 0 1 N N N 65.132 -0.006 92.402 -2.311 1.082  0.236  H61  CO1 49 
CO1 H62  2H6  H 0 1 N N N 64.879 0.612  90.879 -3.375 -0.330 -0.065 H62  CO1 50 
CO1 H2   H2   H 0 1 N N N 62.852 0.348  93.166 -1.517 -1.692 -0.790 H2   CO1 51 
CO1 H17  H17  H 0 1 N N N 62.298 -2.640 89.465 0.033  0.918  2.624  H17  CO1 52 
CO1 H211 1H21 H 0 0 N N N 59.920 -3.858 89.817 1.821  -1.546 2.841  H211 CO1 53 
CO1 H212 2H21 H 0 0 N N N 59.942 -3.053 91.455 2.066  -0.180 1.726  H212 CO1 54 
CO1 H213 3H21 H 0 0 N N N 59.933 -2.050 90.066 2.199  0.070  3.483  H213 CO1 55 
CO1 H201 1H20 H 0 0 N N N 62.132 -5.070 89.989 -0.223 -1.636 4.274  H201 CO1 56 
CO1 H202 2H20 H 0 0 N N N 63.533 -4.392 90.722 -1.434 -0.335 4.180  H202 CO1 57 
CO1 H231 1H23 H 0 0 N N N 62.297 -4.337 93.027 0.219  1.271  5.090  H231 CO1 58 
CO1 H232 2H23 H 0 0 N N N 60.903 -4.966 92.317 1.431  -0.029 5.185  H232 CO1 59 
CO1 H25  H25  H 0 1 N N N 62.031 -6.660 91.357 -0.493 -1.253 6.688  H25  CO1 60 
CO1 H281 1H28 H 0 0 N N N 65.776 -5.476 93.765 0.899  0.263  9.924  H281 CO1 61 
CO1 H282 2H28 H 0 0 N N N 64.757 -4.551 92.582 -0.474 -0.737 9.395  H282 CO1 62 
CO1 H283 3H28 H 0 0 N N N 64.117 -4.850 94.152 1.186  -1.200 8.954  H283 CO1 63 
CO1 H291 1H29 H 0 0 N N N 65.842 -7.837 92.582 1.780  1.941  8.589  H291 CO1 64 
CO1 H292 2H29 H 0 0 N N N 64.252 -8.665 92.248 2.365  1.043  7.168  H292 CO1 65 
CO1 H293 3H29 H 0 0 N N N 64.844 -7.557 91.081 1.124  2.303  6.975  H293 CO1 66 
CO1 H161 1H16 H 0 0 N N N 59.793 3.995  90.816 1.640  1.713  -4.521 H161 CO1 67 
CO1 H162 2H16 H 0 0 N N N 60.417 5.653  91.335 0.985  1.794  -2.868 H162 CO1 68 
CO1 H163 3H16 H 0 0 N N N 61.541 4.571  90.679 2.387  0.756  -3.220 H163 CO1 69 
CO1 H151 1H15 H 0 0 N N N 58.784 3.637  93.239 0.624  -1.872 -5.021 H151 CO1 70 
CO1 H152 2H15 H 0 0 N N N 59.801 3.591  94.619 2.172  -1.325 -4.332 H152 CO1 71 
CO1 H191 1H19 H 0 0 N N N 58.308 5.658  94.586 2.180  -1.004 -6.773 H191 CO1 72 
CO1 H192 2H19 H 0 0 N N N 58.949 6.178  93.100 2.192  0.574  -5.953 H192 CO1 73 
# 
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 
CO1 O24 C22  SING N N 1  
CO1 O24 H24  SING N N 2  
CO1 C22 C18  SING N N 3  
CO1 C22 C19  SING N N 4  
CO1 C22 H22  SING N N 5  
CO1 C18 C14  SING N N 6  
CO1 C18 H181 SING N N 7  
CO1 C18 H182 SING N N 8  
CO1 C14 C9   DOUB N N 9  
CO1 C14 C7   SING N N 10 
CO1 C9  C4   SING N N 11 
CO1 C9  H9   SING N N 12 
CO1 C4  C1   SING N N 13 
CO1 C4  H41  SING N N 14 
CO1 C4  H42  SING N N 15 
CO1 C1  C3   SING N N 16 
CO1 C1  C2   SING N N 17 
CO1 C1  H1   SING N N 18 
CO1 C3  C8   SING N N 19 
CO1 C3  C7   SING N N 20 
CO1 C3  H3   SING N N 21 
CO1 C8  C11  SING N N 22 
CO1 C8  H81  SING N N 23 
CO1 C8  H82  SING N N 24 
CO1 C11 C5   SING N N 25 
CO1 C11 H111 SING N N 26 
CO1 C11 H112 SING N N 27 
CO1 C5  C12  SING N N 28 
CO1 C5  C10  SING N N 29 
CO1 C5  C2   SING N N 30 
CO1 C12 H121 SING N N 31 
CO1 C12 H122 SING N N 32 
CO1 C12 H123 SING N N 33 
CO1 C10 C13  SING N N 34 
CO1 C10 C17  SING N N 35 
CO1 C10 H10  SING N N 36 
CO1 C13 C6   SING N N 37 
CO1 C13 H131 SING N N 38 
CO1 C13 H132 SING N N 39 
CO1 C6  C2   SING N N 40 
CO1 C6  H61  SING N N 41 
CO1 C6  H62  SING N N 42 
CO1 C2  H2   SING N N 43 
CO1 C17 C21  SING N N 44 
CO1 C17 C20  SING N N 45 
CO1 C17 H17  SING N N 46 
CO1 C21 H211 SING N N 47 
CO1 C21 H212 SING N N 48 
CO1 C21 H213 SING N N 49 
CO1 C20 C23  SING N N 50 
CO1 C20 H201 SING N N 51 
CO1 C20 H202 SING N N 52 
CO1 C23 C25  SING N N 53 
CO1 C23 H231 SING N N 54 
CO1 C23 H232 SING N N 55 
CO1 C25 O27  SING N N 56 
CO1 C25 C26  SING N N 57 
CO1 C25 H25  SING N N 58 
CO1 O27 C26  SING N N 59 
CO1 C26 C28  SING N N 60 
CO1 C26 C29  SING N N 61 
CO1 C28 H281 SING N N 62 
CO1 C28 H282 SING N N 63 
CO1 C28 H283 SING N N 64 
CO1 C29 H291 SING N N 65 
CO1 C29 H292 SING N N 66 
CO1 C29 H293 SING N N 67 
CO1 C7  C16  SING N N 68 
CO1 C7  C15  SING N N 69 
CO1 C16 H161 SING N N 70 
CO1 C16 H162 SING N N 71 
CO1 C16 H163 SING N N 72 
CO1 C15 C19  SING N N 73 
CO1 C15 H151 SING N N 74 
CO1 C15 H152 SING N N 75 
CO1 C19 H191 SING N N 76 
CO1 C19 H192 SING N N 77 
# 
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 
CO1 SMILES           ACDLabs              10.04 OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4                                                                                                                                     
CO1 InChI            InChI                1.02b InChI=1/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 
CO1 InChIKey         InChI                1.02b OSENKJZWYQXHBN-XVYZBDJZBS                                                                                                                                                                
CO1 SMILES_CANONICAL CACTVS               3.341 C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C                                                                                                    
CO1 SMILES           CACTVS               3.341 C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                
CO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C                                                                                               
CO1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)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 
CO1 "SYSTEMATIC NAME" ACDLabs              10.04 (3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol                                                                                                                           
CO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 
# 
