data_ZTW
# 
_chem_comp.id                                    ZTW 
_chem_comp.name                                  "RALOXIFENE CORE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-22 
_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                        242.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZTW 
_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        1GWQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZTW C1  C1  C 0 1 Y N N 4.692  3.176 28.063 -1.698 0.366  -2.881 C1  ZTW 1  
ZTW C2  C2  C 0 1 Y N N 3.496  3.088 27.336 -1.288 0.285  -4.174 C2  ZTW 2  
ZTW C3  C3  C 0 1 Y N N 2.605  4.171 27.305 0.038  0.010  -4.499 C3  ZTW 3  
ZTW O3  O3  O 0 1 N N N 1.406  4.122 26.588 0.423  -0.065 -5.801 O3  ZTW 4  
ZTW C4  C4  C 0 1 Y N N 2.917  5.343 27.997 0.961  -0.185 -3.485 C4  ZTW 5  
ZTW C5  C5  C 0 1 Y N N 4.093  5.426 28.710 0.553  -0.105 -2.171 C5  ZTW 6  
ZTW S6  S6  S 0 1 Y N N 4.680  6.712 29.639 1.376  -0.282 -0.609 S6  ZTW 7  
ZTW C7  C7  C 0 1 Y N N 6.103  5.960 30.131 -0.012 0.002  0.470  C7  ZTW 8  
ZTW C8  C8  C 0 1 Y N N 7.158  6.614 30.956 -0.038 0.001  1.948  C8  ZTW 9  
ZTW C9  C9  C 0 1 Y N N 6.919  7.704 31.766 1.013  0.573  2.666  C9  ZTW 10 
ZTW C10 C10 C 0 1 Y N N 8.014  8.238 32.455 0.985  0.571  4.045  C10 ZTW 11 
ZTW C11 C11 C 0 1 Y N N 9.300  7.754 32.328 -0.087 0.002  4.718  C11 ZTW 12 
ZTW O11 O11 O 0 1 N N N 10.363 8.309 33.022 -0.111 0.002  6.077  O11 ZTW 13 
ZTW C12 C12 C 0 1 Y N N 9.518  6.674 31.494 -1.133 -0.571 4.007  C12 ZTW 14 
ZTW C13 C13 C 0 1 Y N N 8.458  6.122 30.808 -1.114 -0.569 2.629  C13 ZTW 15 
ZTW C14 C14 C 0 1 Y N N 5.005  4.329 28.743 -0.785 0.171  -1.816 C14 ZTW 16 
ZTW C15 C15 C 0 1 Y N N 6.159  4.679 29.562 -1.039 0.213  -0.386 C15 ZTW 17 
ZTW H1  H1  H 0 1 N N N 5.384  2.317 28.089 -2.734 0.581  -2.663 H1  ZTW 18 
ZTW H2  H2  H 0 1 N N N 3.255  2.163 26.786 -2.005 0.437  -4.967 H2  ZTW 19 
ZTW H3  H3  H 0 1 N N N 0.803  4.855 26.567 0.313  -0.986 -6.072 H3  ZTW 20 
ZTW H4  H4  H 0 1 N N N 2.224  6.200 27.973 1.993  -0.398 -3.722 H4  ZTW 21 
ZTW H9  H9  H 0 1 N N N 5.909  8.136 31.867 1.847  1.016  2.143  H9  ZTW 22 
ZTW H10 H10 H 0 1 N N N 7.840  9.089 33.134 1.798  1.013  4.601  H10 ZTW 23 
ZTW H11 H11 H 0 1 N N N 11.248 7.976 32.935 -0.553 0.818  6.349  H11 ZTW 24 
ZTW H12 H12 H 0 1 N N N 10.533 6.257 31.378 -1.965 -1.013 4.535  H12 ZTW 25 
ZTW H13 H13 H 0 1 N N N 8.639  5.273 30.127 -1.930 -1.012 2.077  H13 ZTW 26 
ZTW H15 H15 H 0 1 N N N 7.007  3.992 29.721 -2.032 0.413  -0.012 H15 ZTW 27 
# 
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 
ZTW C1  C2  DOUB Y N 1  
ZTW C1  C14 SING Y N 2  
ZTW C1  H1  SING N N 3  
ZTW C2  C3  SING Y N 4  
ZTW C2  H2  SING N N 5  
ZTW C3  O3  SING N N 6  
ZTW C3  C4  DOUB Y N 7  
ZTW O3  H3  SING N N 8  
ZTW C4  C5  SING Y N 9  
ZTW C4  H4  SING N N 10 
ZTW C5  S6  SING Y N 11 
ZTW C5  C14 DOUB Y N 12 
ZTW S6  C7  SING Y N 13 
ZTW C7  C8  SING N N 14 
ZTW C7  C15 DOUB Y N 15 
ZTW C8  C9  DOUB Y N 16 
ZTW C8  C13 SING Y N 17 
ZTW C9  C10 SING Y N 18 
ZTW C9  H9  SING N N 19 
ZTW C10 C11 DOUB Y N 20 
ZTW C10 H10 SING N N 21 
ZTW C11 O11 SING N N 22 
ZTW C11 C12 SING Y N 23 
ZTW O11 H11 SING N N 24 
ZTW C12 C13 DOUB Y N 25 
ZTW C12 H12 SING N N 26 
ZTW C13 H13 SING N N 27 
ZTW C14 C15 SING Y N 28 
ZTW C15 H15 SING N N 29 
# 
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 
ZTW SMILES           ACDLabs              10.04 Oc3ccc(c2sc1cc(O)ccc1c2)cc3                                                       
ZTW InChI            InChI                1.02b InChI=1/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H 
ZTW InChIKey         InChI                1.02b MDGWZLQPNOETLH-UHFFFAOYAR                                                         
ZTW SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)c2sc3cc(O)ccc3c2                                                       
ZTW SMILES           CACTVS               3.341 Oc1ccc(cc1)c2sc3cc(O)ccc3c2                                                       
ZTW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc3ccc(cc3s2)O)O                                                       
ZTW SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc3ccc(cc3s2)O)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 
ZTW "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-hydroxyphenyl)-1-benzothiophene-6-ol 
ZTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol  
# 
