data_P4T
# 
_chem_comp.id                                    P4T 
_chem_comp.name                                  "2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        232.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P4T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VBA 
_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 
P4T N7   N7   N 0 1 Y N N 41.896 69.686 64.712 41.896 69.686 64.712 N7   P4T 1  
P4T C8   C8   C 0 1 Y N N 40.573 69.904 64.597 40.573 69.904 64.597 C8   P4T 2  
P4T N9   N9   N 0 1 N N N 39.592 69.051 65.034 39.592 69.051 65.034 N9   P4T 3  
P4T C5   C5   C 0 1 Y N N 42.629 70.701 64.177 42.629 70.701 64.177 C5   P4T 4  
P4T C4   C4   C 0 1 Y N N 41.721 71.727 63.590 41.721 71.727 63.590 C4   P4T 5  
P4T C3   C3   C 0 1 N N N 42.022 73.031 62.898 42.022 73.031 62.898 C3   P4T 6  
P4T C6   C6   C 0 1 N N N 44.127 70.742 64.183 44.127 70.742 64.183 C6   P4T 7  
P4T C10  C10  C 0 1 Y N N 39.659 67.823 65.705 39.659 67.823 65.705 C10  P4T 8  
P4T C16  C16  C 0 1 Y N N 38.505 67.376 66.372 38.505 67.376 66.372 C16  P4T 9  
P4T C15  C15  C 0 1 Y N N 38.507 66.155 67.075 38.507 66.155 67.075 C15  P4T 10 
P4T C14  C14  C 0 1 Y N N 39.659 65.373 67.082 39.659 65.373 67.082 C14  P4T 11 
P4T C13  C13  C 0 1 Y N N 40.794 65.816 66.403 40.794 65.816 66.403 C13  P4T 12 
P4T C12  C12  C 0 1 Y N N 40.807 67.034 65.709 40.807 67.034 65.709 C12  P4T 13 
P4T S4   S4   S 0 1 Y N N 40.045 71.336 63.775 40.045 71.336 63.775 S4   P4T 14 
P4T C2   C2   C 0 1 N N N 43.448 73.444 62.732 43.448 73.444 62.732 C2   P4T 15 
P4T O8   O8   O 0 1 N N N 41.107 73.735 62.468 41.107 73.735 62.468 O8   P4T 16 
P4T H9   H9   H 0 1 N N N 38.662 69.361 64.839 38.662 69.361 64.839 H9   P4T 17 
P4T H6C1 1H6C H 0 0 N N N 44.498 70.752 63.148 44.498 70.752 63.148 H6C1 P4T 18 
P4T H6C2 2H6C H 0 0 N N N 44.467 71.650 64.703 44.467 71.650 64.703 H6C2 P4T 19 
P4T H6C3 3H6C H 0 0 N N N 44.516 69.854 64.703 44.516 69.854 64.703 H6C3 P4T 20 
P4T H2C1 1H2C H 0 0 N N N 43.679 73.546 61.661 43.679 73.546 61.661 H2C1 P4T 21 
P4T H2C2 2H2C H 0 0 N N N 43.611 74.409 63.235 43.611 74.409 63.235 H2C2 P4T 22 
P4T H2C3 3H2C H 0 0 N N N 44.104 72.682 63.178 44.104 72.682 63.178 H2C3 P4T 23 
P4T H16  H16  H 0 1 N N N 37.607 67.975 66.345 37.607 67.975 66.345 H16  P4T 24 
P4T H12  H12  H 0 1 N N N 41.695 67.356 65.185 41.695 67.356 65.185 H12  P4T 25 
P4T H15  H15  H 0 1 N N N 37.623 65.829 67.603 37.623 65.829 67.603 H15  P4T 26 
P4T H14  H14  H 0 1 N N N 39.674 64.431 67.609 39.674 64.430 67.609 H14  P4T 27 
P4T H13  H13  H 0 1 N N N 41.685 65.206 66.412 41.685 65.206 66.412 H13  P4T 28 
# 
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 
P4T N7  C8   DOUB Y N 1  
P4T N7  C5   SING Y N 2  
P4T C8  N9   SING N N 3  
P4T C8  S4   SING Y N 4  
P4T N9  C10  SING N N 5  
P4T C5  C4   DOUB N N 6  
P4T C5  C6   SING Y N 7  
P4T C4  C3   SING N N 8  
P4T C4  S4   SING N N 9  
P4T C3  C2   SING Y N 10 
P4T C3  O8   DOUB N N 11 
P4T C10 C16  SING N N 12 
P4T C10 C12  DOUB N N 13 
P4T C16 C15  DOUB N N 14 
P4T C15 C14  SING N N 15 
P4T C14 C13  DOUB Y N 16 
P4T C13 C12  SING Y N 17 
P4T N9  H9   SING Y N 18 
P4T C6  H6C1 SING N N 19 
P4T C6  H6C2 SING Y N 20 
P4T C6  H6C3 SING N N 21 
P4T C2  H2C1 SING Y N 22 
P4T C2  H2C2 SING N N 23 
P4T C2  H2C3 SING Y N 24 
P4T C16 H16  SING N N 25 
P4T C12 H12  SING N N 26 
P4T C15 H15  SING N N 27 
P4T C14 H14  SING N N 28 
P4T C13 H13  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 
P4T SMILES           ACDLabs              10.04 O=C(c1sc(nc1C)Nc2ccccc2)C                                                                    
P4T InChI            InChI                1.02b InChI=1/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)/f/h14H 
P4T InChIKey         InChI                1.02b UIIUOFPGDKBCEZ-YHMJCDSICT                                                                    
P4T SMILES_CANONICAL CACTVS               3.341 CC(=O)c1sc(Nc2ccccc2)nc1C                                                                    
P4T SMILES           CACTVS               3.341 CC(=O)c1sc(Nc2ccccc2)nc1C                                                                    
P4T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)Nc2ccccc2)C(=O)C                                                                  
P4T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)Nc2ccccc2)C(=O)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 
P4T "SYSTEMATIC NAME" ACDLabs              10.04 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone 
P4T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-methyl-2-phenylazanyl-1,3-thiazol-5-yl)ethanone  
# 
