data_TEI
# 
_chem_comp.id                                    TEI 
_chem_comp.name                                  "2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-12 
_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                        316.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TEI 
_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        1N5X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TEI S1   S1   S 0 1 Y N N 95.131 53.230 37.265 -0.970 0.006  -2.794 S1   TEI 1  
TEI C2   C2   C 0 1 Y N N 96.513 54.164 37.666 0.247  -0.025 -1.556 C2   TEI 2  
TEI N3   N3   N 0 1 Y N N 97.328 54.296 36.608 1.372  -0.006 -2.259 N3   TEI 3  
TEI C4   C4   C 0 1 Y N N 96.896 53.662 35.432 1.363  0.017  -3.563 C4   TEI 4  
TEI C5   C5   C 0 1 Y N N 95.684 53.020 35.633 0.129  0.035  -4.203 C5   TEI 5  
TEI C6   C6   C 0 1 Y N N 96.718 54.731 39.041 0.073  -0.058 -0.090 C6   TEI 6  
TEI C7   C7   C 0 1 Y N N 97.548 55.875 39.182 -1.206 -0.066 0.459  C7   TEI 7  
TEI C8   C8   C 0 1 Y N N 97.755 56.423 40.463 -1.364 -0.102 1.843  C8   TEI 8  
TEI C9   C9   C 0 1 Y N N 97.133 55.836 41.626 -0.233 -0.118 2.673  C9   TEI 9  
TEI C10  C10  C 0 1 Y N N 96.208 54.577 41.525 1.037  -0.110 2.114  C10  TEI 10 
TEI C11  C11  C 0 1 Y N N 95.989 54.025 40.308 1.194  -0.080 0.746  C11  TEI 11 
TEI C12  C12  C 0 1 N N N 98.637 57.653 40.675 -2.676 -0.111 2.417  C12  TEI 12 
TEI N13  N13  N 0 1 N N N 99.300 58.578 40.869 -3.717 -0.119 2.872  N13  TEI 13 
TEI O14  O14  O 0 1 N N N 97.403 56.462 42.884 -0.381 -0.148 4.021  O14  TEI 14 
TEI C15  C15  C 0 1 N N N 96.773 55.868 44.047 0.933  -0.165 4.580  C15  TEI 15 
TEI C16  C16  C 0 1 N N N 97.028 56.724 45.345 0.837  -0.199 6.107  C16  TEI 16 
TEI C17  C17  C 0 1 N N N 96.612 58.177 45.164 2.245  -0.217 6.706  C17  TEI 17 
TEI C18  C18  C 0 1 N N N 96.264 56.148 46.516 0.090  1.041  6.599  C18  TEI 18 
TEI C19  C19  C 0 1 N N N 97.726 53.741 34.191 2.648  0.032  -4.350 C19  TEI 19 
TEI C20  C20  C 0 1 N N N 94.871 52.208 34.607 -0.182 0.070  -5.632 C20  TEI 20 
TEI O21  O21  O 0 1 N N N 95.260 52.048 33.445 -1.467 0.082  -6.042 O21  TEI 21 
TEI O22  O22  O 0 1 N N N 93.819 51.740 35.043 0.717  0.086  -6.450 O22  TEI 22 
TEI H7   H7   H 0 1 N N N 98.028 56.334 38.302 -2.073 -0.050 -0.184 H7   TEI 23 
TEI H10  H10  H 0 1 N N N 95.688 54.056 42.346 1.907  -0.127 2.755  H10  TEI 24 
TEI H11  H11  H 0 1 N N N 95.325 53.144 40.343 2.185  -0.072 0.318  H11  TEI 25 
TEI H151 1H15 H 0 0 N N N 95.684 55.698 43.878 1.472  0.730  4.270  H151 TEI 26 
TEI H152 2H15 H 0 0 N N N 97.093 54.809 44.187 1.466  -1.049 4.230  H152 TEI 27 
TEI H16  H16  H 0 1 N N N 98.125 56.688 45.541 0.299  -1.094 6.417  H16  TEI 28 
TEI H171 1H17 H 0 0 N N N 96.792 58.782 46.082 2.177  -0.241 7.794  H171 TEI 29 
TEI H172 2H17 H 0 0 N N N 97.109 58.632 44.276 2.778  -1.101 6.356  H172 TEI 30 
TEI H173 3H17 H 0 0 N N N 95.550 58.254 44.830 2.784  0.678  6.396  H173 TEI 31 
TEI H181 1H18 H 0 0 N N N 96.444 56.753 47.434 0.628  1.937  6.288  H181 TEI 32 
TEI H182 2H18 H 0 0 N N N 95.176 56.047 46.292 -0.912 1.054  6.172  H182 TEI 33 
TEI H183 3H18 H 0 0 N N N 96.501 55.070 46.676 0.021  1.017  7.686  H183 TEI 34 
TEI H191 1H19 H 0 0 N N N 97.382 53.237 33.257 2.961  1.063  -4.516 H191 TEI 35 
TEI H192 2H19 H 0 0 N N N 97.916 54.815 33.962 3.422  -0.496 -3.793 H192 TEI 36 
TEI H193 3H19 H 0 0 N N N 98.752 53.378 34.430 2.492  -0.459 -5.310 H193 TEI 37 
TEI H21  H21  H 0 1 N N N 94.758 51.547 32.812 -1.452 0.105  -7.008 H21  TEI 38 
# 
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 
TEI S1  C2   SING Y N 1  
TEI S1  C5   SING Y N 2  
TEI C2  N3   DOUB Y N 3  
TEI C2  C6   SING N N 4  
TEI N3  C4   SING Y N 5  
TEI C4  C5   DOUB Y N 6  
TEI C4  C19  SING N N 7  
TEI C5  C20  SING N N 8  
TEI C6  C7   SING Y N 9  
TEI C6  C11  DOUB Y N 10 
TEI C7  C8   DOUB Y N 11 
TEI C7  H7   SING N N 12 
TEI C8  C9   SING Y N 13 
TEI C8  C12  SING N N 14 
TEI C9  C10  DOUB Y N 15 
TEI C9  O14  SING N N 16 
TEI C10 C11  SING Y N 17 
TEI C10 H10  SING N N 18 
TEI C11 H11  SING N N 19 
TEI C12 N13  TRIP N N 20 
TEI O14 C15  SING N N 21 
TEI C15 C16  SING N N 22 
TEI C15 H151 SING N N 23 
TEI C15 H152 SING N N 24 
TEI C16 C17  SING N N 25 
TEI C16 C18  SING N N 26 
TEI C16 H16  SING N N 27 
TEI C17 H171 SING N N 28 
TEI C17 H172 SING N N 29 
TEI C17 H173 SING N N 30 
TEI C18 H181 SING N N 31 
TEI C18 H182 SING N N 32 
TEI C18 H183 SING N N 33 
TEI C19 H191 SING N N 34 
TEI C19 H192 SING N N 35 
TEI C19 H193 SING N N 36 
TEI C20 O21  SING N N 37 
TEI C20 O22  DOUB N N 38 
TEI O21 H21  SING N N 39 
# 
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 
TEI SMILES           ACDLabs              10.04 N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C                                                                               
TEI InChI            InChI                1.02b InChI=1/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/f/h19H 
TEI InChIKey         InChI                1.02b BQSJTQLCZDPROO-LILDFLRNCW                                                                                              
TEI SMILES_CANONICAL CACTVS               3.341 CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2                                                                                 
TEI SMILES           CACTVS               3.341 CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2                                                                                 
TEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O                                                                               
TEI SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=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 
TEI "SYSTEMATIC NAME" ACDLabs              10.04 "2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid" 
TEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid" 
# 
