data_T98
# 
_chem_comp.id                                    T98 
_chem_comp.name                                  5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TANAPROGET 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-17 
_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                        297.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T98 
_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        1ZUC 
_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 
T98 C1   C1   C 0 1 N N N 13.917 16.387 23.117 -1.979 -2.528 1.054  C1   T98 1  
T98 C2   C2   C 0 1 N N N 14.157 14.914 23.541 -2.430 -1.411 0.111  C2   T98 2  
T98 C3   C3   C 0 1 Y N N 14.432 14.891 25.027 -1.314 -0.410 -0.062 C3   T98 3  
T98 C4   C4   C 0 1 Y N N 13.422 15.041 26.009 0.000  -0.815 -0.042 C4   T98 4  
T98 C5   C5   C 0 1 Y N N 13.722 15.026 27.376 1.020  0.127  -0.200 C5   T98 5  
T98 C6   C6   C 0 1 Y N N 15.053 14.941 27.795 0.699  1.474  -0.389 C6   T98 6  
T98 C7   C7   C 0 1 Y N N 16.076 14.805 26.857 -0.621 1.872  -0.412 C7   T98 7  
T98 C8   C8   C 0 1 Y N N 15.754 14.777 25.495 -1.632 0.933  -0.248 C8   T98 8  
T98 N1   N1   N 0 1 N N N 16.800 14.639 24.600 -2.973 1.326  -0.265 N1   T98 9  
T98 C9   C9   C 0 1 N N N 16.579 14.608 23.248 -3.925 0.491  0.200  C9   T98 10 
T98 S1   S1   S 0 1 N N N 17.771 14.499 22.145 -5.568 0.969  0.181  S1   T98 11 
T98 O1   O1   O 0 1 N N N 15.349 14.666 22.725 -3.580 -0.723 0.680  O1   T98 12 
T98 C10  C10  C 0 1 Y N N 12.612 15.264 28.298 2.433  -0.300 -0.174 C10  T98 13 
T98 C11  C11  C 0 1 Y N N 11.238 14.977 28.164 2.895  -1.575 -0.417 C11  T98 14 
T98 C12  C12  C 0 1 Y N N 10.596 15.569 29.283 4.283  -1.553 -0.293 C12  T98 15 
T98 C13  C13  C 0 1 Y N N 11.550 16.199 30.047 4.651  -0.260 0.019  C13  T98 16 
T98 N2   N2   N 0 1 Y N N 12.778 16.051 29.444 3.507  0.503  0.086  N2   T98 17 
T98 C14  C14  C 0 1 N N N 14.021 16.625 30.004 3.450  1.935  0.393  C14  T98 18 
T98 C15  C15  C 0 1 N N N 11.396 16.905 31.261 5.988  0.207  0.235  C15  T98 19 
T98 N3   N3   N 0 1 N N N 11.332 17.504 32.239 7.048  0.577  0.406  N3   T98 20 
T98 C16  C16  C 0 1 N N N 13.061 13.970 23.037 -2.805 -2.005 -1.249 C16  T98 21 
T98 H11A 1H1  H 0 0 N N N 13.714 16.404 22.020 -2.793 -3.239 1.192  H11A T98 22 
T98 H12A 2H1  H 0 0 N N N 13.112 16.880 23.711 -1.118 -3.040 0.625  H12A T98 23 
T98 H13  3H1  H 0 1 N N N 14.755 17.061 23.410 -1.703 -2.100 2.018  H13  T98 24 
T98 H4   H4   H 0 1 N N N 12.371 15.173 25.700 0.243  -1.858 0.100  H4   T98 25 
T98 H6   H6   H 0 1 N N N 15.297 14.981 28.869 1.485  2.204  -0.517 H6   T98 26 
T98 H7   H7   H 0 1 N N N 17.124 14.720 27.187 -0.868 2.913  -0.557 H7   T98 27 
T98 HN1  HN1  H 0 1 N N N 17.756 14.558 24.945 -3.219 2.199  -0.610 HN1  T98 28 
T98 H11  H11  H 0 1 N N N 10.762 14.405 27.349 2.290  -2.438 -0.657 H11  T98 29 
T98 H12  H12  H 0 1 N N N 9.519  15.543 29.522 4.950  -2.394 -0.419 H12  T98 30 
T98 H141 1H14 H 0 0 N N N 14.153 17.251 30.916 3.417  2.504  -0.536 H141 T98 31 
T98 H142 2H14 H 0 0 N N N 14.714 15.761 30.133 2.557  2.146  0.980  H142 T98 32 
T98 H143 3H14 H 0 0 N N N 14.478 17.211 29.172 4.335  2.220  0.962  H143 T98 33 
T98 H161 1H16 H 0 0 N N N 13.233 12.911 23.341 -3.117 -1.206 -1.921 H161 T98 34 
T98 H162 2H16 H 0 0 N N N 12.052 14.319 23.358 -1.942 -2.519 -1.671 H162 T98 35 
T98 H163 3H16 H 0 0 N N N 12.937 14.053 21.932 -3.624 -2.714 -1.122 H163 T98 36 
# 
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 
T98 C1  C2   SING N N 1  
T98 C1  H11A SING N N 2  
T98 C1  H12A SING N N 3  
T98 C1  H13  SING N N 4  
T98 C2  C3   SING N N 5  
T98 C2  O1   SING N N 6  
T98 C2  C16  SING N N 7  
T98 C3  C4   DOUB Y N 8  
T98 C3  C8   SING Y N 9  
T98 C4  C5   SING Y N 10 
T98 C4  H4   SING N N 11 
T98 C5  C6   DOUB Y N 12 
T98 C5  C10  SING N N 13 
T98 C6  C7   SING Y N 14 
T98 C6  H6   SING N N 15 
T98 C7  C8   DOUB Y N 16 
T98 C7  H7   SING N N 17 
T98 C8  N1   SING N N 18 
T98 N1  C9   SING N N 19 
T98 N1  HN1  SING N N 20 
T98 C9  S1   DOUB N N 21 
T98 C9  O1   SING N N 22 
T98 C10 C11  DOUB Y N 23 
T98 C10 N2   SING Y N 24 
T98 C11 C12  SING Y N 25 
T98 C11 H11  SING N N 26 
T98 C12 C13  DOUB Y N 27 
T98 C12 H12  SING N N 28 
T98 C13 N2   SING Y N 29 
T98 C13 C15  SING N N 30 
T98 N2  C14  SING N N 31 
T98 C14 H141 SING N N 32 
T98 C14 H142 SING N N 33 
T98 C14 H143 SING N N 34 
T98 C15 N3   TRIP N N 35 
T98 C16 H161 SING N N 36 
T98 C16 H162 SING N N 37 
T98 C16 H163 SING N N 38 
# 
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 
T98 SMILES           ACDLabs              10.04 N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C                                                                           
T98 InChI            InChI                1.02b InChI=1/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)/f/h18H 
T98 InChIKey         InChI                1.02b PYVFWTPEBMRKSR-GPQMBLKYCY                                                                                       
T98 SMILES_CANONICAL CACTVS               3.341 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N                                                                           
T98 SMILES           CACTVS               3.341 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N                                                                           
T98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C                                                                           
T98 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)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 
T98 "SYSTEMATIC NAME" ACDLabs              10.04 5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile 
T98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile         
# 
