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-CYC
LOPENTA[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                   2020-06-17
_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  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"  
CO1  InChI             InChI                 1.03   "InChI=1S/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                 1.03   OSENKJZWYQXHBN-XVYZBDJZSA-N  
#   #
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CO1  "Create component"   2003-05-13  RCSB  
CO1  "Modify descriptor"  2011-06-04  RCSB  
CO1  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CO1
_pdbx_chem_comp_synonyms.name        "24,25(S)-EPOXYCHOLESTEROL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
