data_178
# 
_chem_comp.id                                    178 
_chem_comp.name                                  4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-02 
_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                        302.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     178 
_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        1TVE 
_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 
178 O     O     O 0 1 N N N 41.774 44.850 -23.613 -1.946 1.672  3.859  O     178 1  
178 C1    C1    C 0 1 Y N N 40.936 44.027 -22.895 -1.089 1.071  2.991  C1    178 2  
178 C2    C2    C 0 1 Y N N 39.539 44.279 -22.867 -0.228 0.082  3.440  C2    178 3  
178 C2A   C2A   C 0 1 N N N 38.969 45.446 -23.620 -0.246 -0.331 4.889  C2A   178 4  
178 C2B   C2B   C 0 1 N N N 38.272 46.392 -22.656 -0.598 -1.816 4.992  C2B   178 5  
178 C2G   C2G   C 0 1 N N N 37.979 44.954 -24.658 1.132  -0.090 5.506  C2G   178 6  
178 C3    C3    C 0 1 Y N N 38.694 43.431 -22.131 0.642  -0.528 2.559  C3    178 7  
178 C4    C4    C 0 1 Y N N 39.233 42.338 -21.427 0.658  -0.147 1.224  C4    178 8  
178 C5    C5    C 0 1 Y N N 40.618 42.091 -21.457 -0.201 0.847  0.775  C5    178 9  
178 C6    C6    C 0 1 Y N N 41.465 42.927 -22.185 -1.070 1.456  1.658  C6    178 10 
178 S     S     S 0 1 N N N 38.209 41.315 -20.537 1.768  -0.926 0.098  S     178 11 
178 "O'"  "O'"  O 0 1 N N N 36.448 44.856 -16.176 -0.014 1.517  -4.956 "O'"  178 12 
178 "C1'" "C1'" C 0 1 Y N N 36.866 44.028 -17.193 0.396  0.953  -3.789 "C1'" 178 13 
178 "C2'" "C2'" C 0 1 Y N N 38.236 43.686 -17.319 -0.246 -0.174 -3.299 "C2'" 178 14 
178 C2X   C2X   C 0 1 N N N 39.241 44.225 -16.342 -1.400 -0.773 -4.061 C2X   178 15 
178 C2Y   C2Y   C 0 1 N N N 39.938 43.076 -15.634 -1.063 -2.215 -4.446 C2Y   178 16 
178 C2Z   C2Z   C 0 1 N N N 40.268 45.070 -17.072 -2.652 -0.760 -3.182 C2Z   178 17 
178 "C3'" "C3'" C 0 1 Y N N 38.648 42.842 -18.361 0.174  -0.750 -2.117 "C3'" 178 18 
178 "C4'" "C4'" C 0 1 Y N N 37.705 42.338 -19.276 1.234  -0.195 -1.412 "C4'" 178 19 
178 "C5'" "C5'" C 0 1 Y N N 36.347 42.678 -19.150 1.878  0.933  -1.904 "C5'" 178 20 
178 "C6'" "C6'" C 0 1 Y N N 35.926 43.517 -18.118 1.459  1.505  -3.089 "C6'" 178 21 
178 HO    HO    H 0 1 N N N 42.709 44.681 -23.632 -2.765 1.158  3.844  HO    178 22 
178 H2A   H2A   H 0 1 N N N 39.798 45.989 -24.131 -0.991 0.256  5.425  H2A   178 23 
178 H2B1  1H2B  H 0 0 N N N 38.944 46.716 -21.828 -0.611 -2.115 6.040  H2B1  178 24 
178 H2B2  2H2B  H 0 0 N N N 37.849 47.259 -23.215 -1.581 -1.988 4.553  H2B2  178 25 
178 H2B3  3H2B  H 0 0 N N N 37.500 45.871 -22.043 0.146  -2.404 4.456  H2B3  178 26 
178 H2G1  1H2G  H 0 0 N N N 37.183 44.316 -24.208 1.878  -0.677 4.970  H2G1  178 27 
178 H2G2  2H2G  H 0 0 N N N 37.556 45.821 -25.217 1.383  0.968  5.433  H2G2  178 28 
178 H2G3  3H2G  H 0 0 N N N 38.429 44.195 -25.339 1.119  -0.389 6.554  H2G3  178 29 
178 H3    H3    H 0 1 N N N 37.608 43.623 -22.106 1.310  -1.301 2.909  H3    178 30 
178 H5    H5    H 0 1 N N N 41.043 41.236 -20.906 -0.189 1.144  -0.262 H5    178 31 
178 H6    H6    H 0 1 N N N 42.548 42.719 -22.199 -1.738 2.230  1.310  H6    178 32 
178 "HO'" "HO'" H 0 1 N N N 35.530 45.085 -16.092 0.489  1.093  -5.664 "HO'" 178 33 
178 H2X   H2X   H 0 1 N N N 38.714 44.856 -15.589 -1.582 -0.189 -4.963 H2X   178 34 
178 H2Y1  1H2Y  H 0 0 N N N 40.396 42.357 -16.353 -1.898 -2.648 -4.997 H2Y1  178 35 
178 H2Y2  2H2Y  H 0 0 N N N 40.684 43.476 -14.909 -0.170 -2.224 -5.072 H2Y2  178 36 
178 H2Y3  3H2Y  H 0 0 N N N 39.213 42.381 -15.149 -0.880 -2.799 -3.544 H2Y3  178 37 
178 H2Z1  1H2Z  H 0 0 N N N 39.793 45.880 -17.674 -2.470 -1.344 -2.280 H2Z1  178 38 
178 H2Z2  2H2Z  H 0 0 N N N 41.014 45.470 -16.347 -2.892 0.267  -2.907 H2Z2  178 39 
178 H2Z3  3H2Z  H 0 0 N N N 40.753 44.512 -17.906 -3.487 -1.193 -3.733 H2Z3  178 40 
178 "H3'" "H3'" H 0 1 N N N 39.713 42.575 -18.461 -0.326 -1.628 -1.736 "H3'" 178 41 
178 "H5'" "H5'" H 0 1 N N N 35.607 42.284 -19.866 2.705  1.364  -1.359 "H5'" 178 42 
178 "H6'" "H6'" H 0 1 N N N 34.857 43.775 -18.034 1.959  2.383  -3.471 "H6'" 178 43 
# 
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 
178 O     C1    SING N N 1  
178 O     HO    SING N N 2  
178 C1    C2    DOUB Y N 3  
178 C1    C6    SING Y N 4  
178 C2    C2A   SING N N 5  
178 C2    C3    SING Y N 6  
178 C2A   C2B   SING N N 7  
178 C2A   C2G   SING N N 8  
178 C2A   H2A   SING N N 9  
178 C2B   H2B1  SING N N 10 
178 C2B   H2B2  SING N N 11 
178 C2B   H2B3  SING N N 12 
178 C2G   H2G1  SING N N 13 
178 C2G   H2G2  SING N N 14 
178 C2G   H2G3  SING N N 15 
178 C3    C4    DOUB Y N 16 
178 C3    H3    SING N N 17 
178 C4    C5    SING Y N 18 
178 C4    S     SING N N 19 
178 C5    C6    DOUB Y N 20 
178 C5    H5    SING N N 21 
178 C6    H6    SING N N 22 
178 S     "C4'" SING N N 23 
178 "O'"  "C1'" SING N N 24 
178 "O'"  "HO'" SING N N 25 
178 "C1'" "C2'" DOUB Y N 26 
178 "C1'" "C6'" SING Y N 27 
178 "C2'" C2X   SING N N 28 
178 "C2'" "C3'" SING Y N 29 
178 C2X   C2Y   SING N N 30 
178 C2X   C2Z   SING N N 31 
178 C2X   H2X   SING N N 32 
178 C2Y   H2Y1  SING N N 33 
178 C2Y   H2Y2  SING N N 34 
178 C2Y   H2Y3  SING N N 35 
178 C2Z   H2Z1  SING N N 36 
178 C2Z   H2Z2  SING N N 37 
178 C2Z   H2Z3  SING N N 38 
178 "C3'" "C4'" DOUB Y N 39 
178 "C3'" "H3'" SING N N 40 
178 "C4'" "C5'" SING Y N 41 
178 "C5'" "C6'" DOUB Y N 42 
178 "C5'" "H5'" SING N N 43 
178 "C6'" "H6'" SING N N 44 
# 
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 
178 SMILES           ACDLabs              10.04 S(c1ccc(O)c(c1)C(C)C)c2cc(c(O)cc2)C(C)C                                                           
178 InChI            InChI                1.02b InChI=1/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3 
178 InChIKey         InChI                1.02b NEMLLZAROZVCCE-UHFFFAOYAU                                                                         
178 SMILES_CANONICAL CACTVS               3.341 CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O                                                               
178 SMILES           CACTVS               3.341 CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O                                                               
178 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O                                                               
178 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)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 
178 "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-sulfanediylbis[2-(1-methylethyl)phenol]"                  
178 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(4-hydroxy-3-propan-2-yl-phenyl)sulfanyl-2-propan-2-yl-phenol 
# 
