data_THI
# 
_chem_comp.id                                    THI 
_chem_comp.name                                  THIAZOLO-3-PHENYLISOINDOL-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        267.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THI 
_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        1RVP 
_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 
THI S1    S1    S 0 1 N N N 134.672 -11.667 63.964 -1.436 -1.796 0.330  S1    THI 1  
THI C2    C2    C 0 1 N N N 134.231 -10.070 63.138 -3.024 -0.909 0.635  C2    THI 2  
THI C3    C3    C 0 1 N N N 133.811 -10.395 61.694 -2.548 0.569  0.602  C3    THI 3  
THI N4    N4    N 0 1 N N N 133.737 -11.847 61.567 -1.373 0.697  -0.271 N4    THI 4  
THI C5    C5    C 0 1 N N N 132.598 -12.504 61.159 -0.857 1.373  -1.314 C5    THI 5  
THI O5    O5    O 0 1 N N N 131.672 -12.083 60.480 -1.206 2.481  -1.671 O5    THI 6  
THI C6    C6    C 0 1 Y N N 132.667 -13.855 61.768 0.192  0.561  -1.961 C6    THI 7  
THI C7    C7    C 0 1 Y N N 131.748 -14.900 61.632 0.869  0.686  -3.173 C7    THI 8  
THI C8    C8    C 0 1 Y N N 131.923 -16.042 62.409 1.830  -0.240 -3.524 C8    THI 9  
THI C9    C9    C 0 1 Y N N 132.984 -16.102 63.327 2.132  -1.288 -2.672 C9    THI 10 
THI C10   C10   C 0 1 Y N N 133.903 -15.054 63.429 1.475  -1.411 -1.459 C10   THI 11 
THI C11   C11   C 0 1 Y N N 133.766 -13.945 62.610 0.518  -0.491 -1.097 C11   THI 12 
THI C12   C12   C 0 1 N N S 134.587 -12.673 62.447 -0.354 -0.324 0.113  C12   THI 13 
THI "C1'" "C1'" C 0 1 Y N N 135.951 -13.019 61.818 0.410  0.036  1.360  "C1'" THI 14 
THI "C2'" "C2'" C 0 1 Y N N 136.814 -13.940 62.432 0.790  -0.952 2.248  "C2'" THI 15 
THI "C3'" "C3'" C 0 1 Y N N 137.989 -14.375 61.818 1.492  -0.621 3.393  "C3'" THI 16 
THI "C4'" "C4'" C 0 1 Y N N 138.380 -13.843 60.587 1.814  0.698  3.648  "C4'" THI 17 
THI "C5'" "C5'" C 0 1 Y N N 137.585 -12.859 59.998 1.434  1.687  2.760  "C5'" THI 18 
THI "C6'" "C6'" C 0 1 Y N N 136.391 -12.470 60.600 0.736  1.355  1.614  "C6'" THI 19 
THI H21   1H2   H 0 1 N N N 135.095 -9.393  63.185 -3.438 -1.167 1.609  H21   THI 20 
THI H22   2H2   H 0 1 N N N 133.429 -9.592  63.716 -3.743 -1.108 -0.159 H22   THI 21 
THI H31   1H3   H 0 1 N N N 134.544 -10.008 60.968 -2.284 0.887  1.611  H31   THI 22 
THI H32   2H3   H 0 1 N N N 132.837 -9.960  61.437 -3.352 1.200  0.223  H32   THI 23 
THI H7    H7    H 0 1 N N N 130.917 -14.839 60.940 0.640  1.504  -3.839 H7    THI 24 
THI H8    H8    H 0 1 N N N 131.251 -16.889 62.306 2.348  -0.147 -4.467 H8    THI 25 
THI H9    H9    H 0 1 N N N 133.110 -16.994 63.938 2.882  -2.012 -2.953 H9    THI 26 
THI H10   H10   H 0 1 N N N 134.714 -15.113 64.148 1.715  -2.229 -0.796 H10   THI 27 
THI "H2'" "H2'" H 0 1 N N N 136.569 -14.350 63.408 0.539  -1.983 2.048  "H2'" THI 28 
THI "H3'" "H3'" H 0 1 N N N 138.595 -15.144 62.289 1.788  -1.393 4.087  "H3'" THI 29 
THI "H4'" "H4'" H 0 1 N N N 139.291 -14.178 60.099 2.361  0.957  4.543  "H4'" THI 30 
THI "H5'" "H5'" H 0 1 N N N 137.889 -12.404 59.059 1.685  2.718  2.960  "H5'" THI 31 
THI "H6'" "H6'" H 0 1 N N N 135.801 -11.719 60.084 0.440  2.128  0.920  "H6'" THI 32 
# 
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 
THI S1    C2    SING N N 1  
THI S1    C12   SING N N 2  
THI C2    C3    SING N N 3  
THI C2    H21   SING N N 4  
THI C2    H22   SING N N 5  
THI C3    N4    SING N N 6  
THI C3    H31   SING N N 7  
THI C3    H32   SING N N 8  
THI N4    C5    SING N N 9  
THI N4    C12   SING N N 10 
THI C5    O5    DOUB N N 11 
THI C5    C6    SING N N 12 
THI C6    C7    DOUB Y N 13 
THI C6    C11   SING Y N 14 
THI C7    C8    SING Y N 15 
THI C7    H7    SING N N 16 
THI C8    C9    DOUB Y N 17 
THI C8    H8    SING N N 18 
THI C9    C10   SING Y N 19 
THI C9    H9    SING N N 20 
THI C10   C11   DOUB Y N 21 
THI C10   H10   SING N N 22 
THI C11   C12   SING N N 23 
THI C12   "C1'" SING N N 24 
THI "C1'" "C2'" DOUB Y N 25 
THI "C1'" "C6'" SING Y N 26 
THI "C2'" "C3'" SING Y N 27 
THI "C2'" "H2'" SING N N 28 
THI "C3'" "C4'" DOUB Y N 29 
THI "C3'" "H3'" SING N N 30 
THI "C4'" "C5'" SING Y N 31 
THI "C4'" "H4'" SING N N 32 
THI "C5'" "C6'" DOUB Y N 33 
THI "C5'" "H5'" SING N N 34 
THI "C6'" "H6'" SING N N 35 
# 
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 
THI SMILES           ACDLabs              10.04 O=C2c1c(cccc1)C3(SCCN23)c4ccccc4                                                                        
THI InChI            InChI                1.02b InChI=1/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1 
THI InChIKey         InChI                1.02b CTGFADZNCCTVMP-INIZCTEOBV                                                                               
THI SMILES_CANONICAL CACTVS               3.341 O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14                                                                      
THI SMILES           CACTVS               3.341 O=C1N2CCS[C]2(c3ccccc3)c4ccccc14                                                                        
THI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@]23c4ccccc4C(=O)N2CCS3                                                                     
THI SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C23c4ccccc4C(=O)N2CCS3                                                                        
# 
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 
THI "SYSTEMATIC NAME" ACDLabs              10.04 (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one 
THI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (9bS)-9b-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b]isoindol-5-one     
# 
