data_HCR
# 
_chem_comp.id                                    HCR 
_chem_comp.name                                  7-HYDROXYCHOLESTEROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H46 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-09 
_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                        402.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCR 
_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        1ZHT 
_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 
HCR C18  C18  C 0 1 N N N 57.368 32.575 28.663 0.658  0.361  1.024  C18  HCR 1  
HCR C13  C13  C 0 1 N N R 56.655 33.919 28.463 0.651  0.107  -0.485 C13  HCR 2  
HCR C12  C12  C 0 1 N N N 57.518 35.090 28.942 0.053  1.313  -1.210 C12  HCR 3  
HCR C11  C11  C 0 1 N N N 57.748 35.002 30.454 -1.335 1.600  -0.615 C11  HCR 4  
HCR C9   C9   C 0 1 N N S 56.444 34.933 31.265 -2.238 0.370  -0.666 C9   HCR 5  
HCR C10  C10  C 0 1 N N R 56.699 34.807 32.773 -3.566 0.680  0.003  C10  HCR 6  
HCR C19  C19  C 0 1 N N N 57.654 33.652 33.073 -3.248 1.513  1.247  C19  HCR 7  
HCR C1   C1   C 0 1 N N N 57.303 36.123 33.283 -4.445 1.526  -0.923 C1   HCR 8  
HCR C2   C2   C 0 1 N N N 57.374 36.222 34.813 -5.770 1.833  -0.222 C2   HCR 9  
HCR C3   C3   C 0 1 N N S 55.975 36.113 35.427 -6.525 0.530  0.050  C3   HCR 10 
HCR O1   O1   O 0 1 N N N 56.040 36.234 36.849 -7.798 0.828  0.626  O1   HCR 11 
HCR C4   C4   C 0 1 N N N 55.367 34.755 35.060 -5.715 -0.336 1.020  C4   HCR 12 
HCR C5   C5   C 0 1 N N N 55.401 34.532 33.547 -4.326 -0.537 0.437  C5   HCR 13 
HCR C6   C6   C 0 1 N N N 54.233 34.106 32.919 -3.866 -1.751 0.347  C6   HCR 14 
HCR C7   C7   C 0 1 N N S 54.139 33.887 31.408 -2.513 -2.071 -0.218 C7   HCR 15 
HCR O2   O2   O 0 1 N N N 53.453 32.661 31.154 -1.967 -3.204 0.461  O2   HCR 16 
HCR C8   C8   C 0 1 N N S 55.517 33.825 30.740 -1.588 -0.865 -0.027 C8   HCR 17 
HCR C14  C14  C 0 1 N N S 55.333 33.989 29.229 -0.273 -1.114 -0.744 C14  HCR 18 
HCR C15  C15  C 0 1 N N N 54.512 32.916 28.517 0.575  -2.269 -0.199 C15  HCR 19 
HCR C16  C16  C 0 1 N N N 54.738 33.330 27.060 2.001  -1.920 -0.705 C16  HCR 20 
HCR C17  C17  C 0 1 N N R 56.081 34.071 27.049 2.020  -0.389 -0.939 C17  HCR 21 
HCR C20  C20  C 0 1 N N R 56.992 33.585 25.915 3.124  0.262  -0.103 C20  HCR 22 
HCR C21  C21  C 0 1 N N N 58.280 34.411 25.862 3.082  1.779  -0.296 C21  HCR 23 
HCR C22  C22  C 0 1 N N N 56.250 33.672 24.579 4.485  -0.273 -0.551 C22  HCR 24 
HCR C23  C23  C 0 1 N N N 56.968 32.937 23.445 5.578  0.282  0.366  C23  HCR 25 
HCR C24  C24  C 0 1 N N N 56.211 33.100 22.122 6.939  -0.253 -0.083 C24  HCR 26 
HCR C25  C25  C 0 1 N N N 54.949 32.240 21.999 8.032  0.302  0.834  C25  HCR 27 
HCR C27  C27  C 0 1 N N N 53.992 32.415 23.179 9.376  -0.329 0.465  C27  HCR 28 
HCR C26  C26  C 0 1 N N N 54.230 32.573 20.689 8.117  1.820  0.665  C26  HCR 29 
HCR H181 1H18 H 0 0 N N N 56.739 31.722 28.314 -0.348 0.621  1.354  H181 HCR 30 
HCR H182 2H18 H 0 0 N N N 58.370 32.568 28.175 0.988  -0.540 1.542  H182 HCR 31 
HCR H183 3H18 H 0 0 N N N 57.689 32.437 29.721 1.339  1.181  1.251  H183 HCR 32 
HCR H121 1H12 H 0 0 N N N 58.478 35.155 28.379 -0.043 1.044  -2.262 H121 HCR 33 
HCR H122 2H12 H 0 0 N N N 57.084 36.073 28.644 0.690  2.192  -1.108 H122 HCR 34 
HCR H111 1H11 H 0 0 N N N 58.415 34.144 30.703 -1.802 2.408  -1.177 H111 HCR 35 
HCR H112 2H11 H 0 0 N N N 58.389 35.843 30.806 -1.218 1.912  0.423  H112 HCR 36 
HCR H9   H9   H 0 1 N N N 55.916 35.904 31.119 -2.428 0.127  -1.712 H9   HCR 37 
HCR H191 1H19 H 0 0 N N N 57.839 33.560 34.168 -4.160 1.670  1.822  H191 HCR 38 
HCR H192 2H19 H 0 0 N N N 57.289 32.693 32.636 -2.518 0.984  1.861  H192 HCR 39 
HCR H193 3H19 H 0 0 N N N 58.606 33.747 32.501 -2.838 2.476  0.945  H193 HCR 40 
HCR H11  1H1  H 0 1 N N N 58.308 36.294 32.831 -4.640 0.975  -1.843 H11  HCR 41 
HCR H12  2H1  H 0 1 N N N 56.755 36.996 32.858 -3.934 2.459  -1.158 H12  HCR 42 
HCR H21  1H2  H 0 1 N N N 58.074 35.469 35.244 -6.377 2.477  -0.859 H21  HCR 43 
HCR H22  2H2  H 0 1 N N N 57.899 37.148 35.143 -5.572 2.341  0.722  H22  HCR 44 
HCR H3   H3   H 0 1 N N N 55.340 36.937 35.026 -6.667 -0.009 -0.887 H3   HCR 45 
HCR HO1  HO1  H 0 1 N N N 55.172 36.166 37.229 -8.274 1.373  -0.015 HO1  HCR 46 
HCR H41  1H4  H 0 1 N N N 55.860 33.920 35.610 -6.204 -1.302 1.145  H41  HCR 47 
HCR H42  2H4  H 0 1 N N N 54.336 34.641 35.469 -5.640 0.166  1.984  H42  HCR 48 
HCR H6   H6   H 0 1 N N N 53.390 33.943 33.611 -4.486 -2.564 0.694  H6   HCR 49 
HCR H7   H7   H 0 1 N N N 53.587 34.755 30.978 -2.606 -2.294 -1.281 H7   HCR 50 
HCR HO2  HO2  H 0 1 N N N 53.394 32.525 30.215 -2.579 -3.939 0.315  HO2  HCR 51 
HCR H8   H8   H 0 1 N N N 55.987 32.842 30.977 -1.411 -0.690 1.035  H8   HCR 52 
HCR H14  H14  H 0 1 N N N 54.816 34.977 29.206 -0.444 -1.241 -1.813 H14  HCR 53 
HCR H151 1H15 H 0 0 N N N 54.770 31.860 28.767 0.241  -3.221 -0.612 H151 HCR 54 
HCR H152 2H15 H 0 0 N N N 53.447 32.826 28.837 0.546  -2.288 0.890  H152 HCR 55 
HCR H161 1H16 H 0 0 N N N 54.688 32.480 26.339 2.205  -2.444 -1.639 H161 HCR 56 
HCR H162 2H16 H 0 0 N N N 53.897 33.919 26.625 2.742  -2.193 0.047  H162 HCR 57 
HCR H17  H17  H 0 1 N N N 55.969 35.156 26.819 2.169  -0.170 -1.996 H17  HCR 58 
HCR H20  H20  H 0 1 N N N 57.268 32.522 26.110 2.969  0.025  0.950  H20  HCR 59 
HCR H211 1H21 H 0 0 N N N 58.942 34.057 25.037 3.237  2.015  -1.348 H211 HCR 60 
HCR H212 2H21 H 0 0 N N N 58.067 35.502 25.781 2.112  2.160  0.024  H212 HCR 61 
HCR H213 3H21 H 0 0 N N N 58.808 34.414 26.843 3.869  2.242  0.300  H213 HCR 62 
HCR H221 1H22 H 0 0 N N N 55.199 33.312 24.683 4.678  0.040  -1.577 H221 HCR 63 
HCR H222 2H22 H 0 0 N N N 56.052 34.734 24.302 4.484  -1.362 -0.497 H222 HCR 64 
HCR H231 1H23 H 0 0 N N N 58.031 33.259 23.353 5.385  -0.031 1.392  H231 HCR 65 
HCR H232 2H23 H 0 0 N N N 57.137 31.863 23.692 5.579  1.370  0.312  H232 HCR 66 
HCR H241 1H24 H 0 0 N N N 55.967 34.173 21.944 7.133  0.060  -1.109 H241 HCR 67 
HCR H242 2H24 H 0 0 N N N 56.892 32.913 21.259 6.938  -1.342 -0.029 H242 HCR 68 
HCR H25  H25  H 0 1 N N N 55.273 31.173 22.003 7.792  0.064  1.870  H25  HCR 69 
HCR H271 1H27 H 0 0 N N N 53.073 31.789 23.089 10.154 0.066  1.118  H271 HCR 70 
HCR H272 2H27 H 0 0 N N N 54.512 32.223 24.146 9.315  -1.411 0.585  H272 HCR 71 
HCR H273 3H27 H 0 0 N N N 53.729 33.489 23.323 9.616  -0.092 -0.572 H273 HCR 72 
HCR H261 1H26 H 0 0 N N N 53.311 31.947 20.599 7.160  2.269  0.928  H261 HCR 73 
HCR H262 2H26 H 0 0 N N N 54.008 33.661 20.594 8.896  2.215  1.318  H262 HCR 74 
HCR H263 3H26 H 0 0 N N N 54.898 32.468 19.803 8.358  2.057  -0.371 H263 HCR 75 
# 
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 
HCR C18 C13  SING N N 1  
HCR C18 H181 SING N N 2  
HCR C18 H182 SING N N 3  
HCR C18 H183 SING N N 4  
HCR C13 C12  SING N N 5  
HCR C13 C14  SING N N 6  
HCR C13 C17  SING N N 7  
HCR C12 C11  SING N N 8  
HCR C12 H121 SING N N 9  
HCR C12 H122 SING N N 10 
HCR C11 C9   SING N N 11 
HCR C11 H111 SING N N 12 
HCR C11 H112 SING N N 13 
HCR C9  C10  SING N N 14 
HCR C9  C8   SING N N 15 
HCR C9  H9   SING N N 16 
HCR C10 C19  SING N N 17 
HCR C10 C1   SING N N 18 
HCR C10 C5   SING N N 19 
HCR C19 H191 SING N N 20 
HCR C19 H192 SING N N 21 
HCR C19 H193 SING N N 22 
HCR C1  C2   SING N N 23 
HCR C1  H11  SING N N 24 
HCR C1  H12  SING N N 25 
HCR C2  C3   SING N N 26 
HCR C2  H21  SING N N 27 
HCR C2  H22  SING N N 28 
HCR C3  O1   SING N N 29 
HCR C3  C4   SING N N 30 
HCR C3  H3   SING N N 31 
HCR O1  HO1  SING N N 32 
HCR C4  C5   SING N N 33 
HCR C4  H41  SING N N 34 
HCR C4  H42  SING N N 35 
HCR C5  C6   DOUB N N 36 
HCR C6  C7   SING N N 37 
HCR C6  H6   SING N N 38 
HCR C7  O2   SING N N 39 
HCR C7  C8   SING N N 40 
HCR C7  H7   SING N N 41 
HCR O2  HO2  SING N N 42 
HCR C8  C14  SING N N 43 
HCR C8  H8   SING N N 44 
HCR C14 C15  SING N N 45 
HCR C14 H14  SING N N 46 
HCR C15 C16  SING N N 47 
HCR C15 H151 SING N N 48 
HCR C15 H152 SING N N 49 
HCR C16 C17  SING N N 50 
HCR C16 H161 SING N N 51 
HCR C16 H162 SING N N 52 
HCR C17 C20  SING N N 53 
HCR C17 H17  SING N N 54 
HCR C20 C21  SING N N 55 
HCR C20 C22  SING N N 56 
HCR C20 H20  SING N N 57 
HCR C21 H211 SING N N 58 
HCR C21 H212 SING N N 59 
HCR C21 H213 SING N N 60 
HCR C22 C23  SING N N 61 
HCR C22 H221 SING N N 62 
HCR C22 H222 SING N N 63 
HCR C23 C24  SING N N 64 
HCR C23 H231 SING N N 65 
HCR C23 H232 SING N N 66 
HCR C24 C25  SING N N 67 
HCR C24 H241 SING N N 68 
HCR C24 H242 SING N N 69 
HCR C25 C27  SING N N 70 
HCR C25 C26  SING N N 71 
HCR C25 H25  SING N N 72 
HCR C27 H271 SING N N 73 
HCR C27 H272 SING N N 74 
HCR C27 H273 SING N N 75 
HCR C26 H261 SING N N 76 
HCR C26 H262 SING N N 77 
HCR C26 H263 SING N N 78 
# 
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 
HCR SMILES           ACDLabs              10.04 OC3C=C4C(C2C3C1C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C                                                                                                                                  
HCR InChI            InChI                1.02b InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 
HCR InChIKey         InChI                1.02b OYXZMSRRJOYLLO-KGZHIOMZBE                                                                                                                                                               
HCR SMILES_CANONICAL CACTVS               3.341 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C                                                                                                  
HCR SMILES           CACTVS               3.341 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                               
HCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C                                                                                               
HCR SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)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 
HCR "SYSTEMATIC NAME" ACDLabs              10.04 (3beta,7alpha,14beta,17alpha)-cholest-5-ene-3,7-diol                                                                                                       
HCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 
# 
