data_MTZ
# 
_chem_comp.id                                    MTZ 
_chem_comp.name                                  4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-01 
_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                        368.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTZ 
_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        2C5T 
_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 
MTZ C14  C14  C 0 1 N N N -3.936 48.005 2.065  -6.232 1.096  -0.148 C14  MTZ 1  
MTZ C15  C15  C 0 1 N N N -4.898 47.149 2.902  -7.725 0.770  -0.196 C15  MTZ 2  
MTZ O    O    O 0 1 N N N -4.754 45.722 2.641  -7.936 -0.410 -0.970 O    MTZ 3  
MTZ C16  C16  C 0 1 N N N -3.425 45.204 2.878  -7.276 -1.481 -0.294 C16  MTZ 4  
MTZ C17  C17  C 0 1 N N N -2.380 45.973 2.054  -5.771 -1.212 -0.249 C17  MTZ 5  
MTZ N5   N5   N 0 1 N N N -2.563 47.446 2.187  -5.513 0.008  0.527  N5   MTZ 6  
MTZ C11  C11  C 0 1 Y N N -1.477 48.271 2.540  -4.150 0.285  0.397  C11  MTZ 7  
MTZ C12  C12  C 0 1 Y N N -1.743 49.505 3.122  -3.605 1.396  1.031  C12  MTZ 8  
MTZ C13  C13  C 0 1 Y N N -0.704 50.337 3.507  -2.261 1.674  0.905  C13  MTZ 9  
MTZ C10  C10  C 0 1 Y N N -0.155 47.853 2.385  -3.342 -0.551 -0.366 C10  MTZ 10 
MTZ C9   C9   C 0 1 Y N N 0.885  48.683 2.795  -1.998 -0.278 -0.502 C9   MTZ 11 
MTZ C8   C8   C 0 1 Y N N 0.615  49.940 3.336  -1.445 0.836  0.139  C8   MTZ 12 
MTZ N4   N4   N 0 1 N N N 1.572  50.766 3.771  -0.113 1.106  0.012  N4   MTZ 13 
MTZ C5   C5   C 0 1 N N N 2.836  50.701 3.369  0.772  0.136  0.137  C5   MTZ 14 
MTZ N2   N2   N 0 1 N N N 3.363  49.561 2.889  2.069  0.452  0.004  N2   MTZ 15 
MTZ N3   N3   N 0 1 N N N 3.604  51.794 3.477  0.309  -1.115 0.391  N3   MTZ 16 
MTZ C6   C6   C 0 1 N N N 4.868  51.793 3.081  1.102  -2.129 0.529  C6   MTZ 17 
MTZ C7   C7   C 0 1 N N N 5.443  50.636 2.572  2.592  -1.884 0.391  C7   MTZ 18 
MTZ C4   C4   C 0 1 N N N 4.653  49.489 2.499  3.018  -0.455 0.113  C4   MTZ 19 
MTZ C3   C3   C 0 1 Y N N 5.154  48.315 1.929  4.377  -0.112 -0.029 C3   MTZ 20 
MTZ S    S    S 0 1 Y N N 4.292  46.874 1.603  5.832  -1.145 0.074  S    MTZ 21 
MTZ C1   C1   C 0 1 Y N N 6.414  48.150 1.361  4.960  1.126  -0.295 C1   MTZ 22 
MTZ C2   C2   C 0 1 N N N 7.468  49.244 1.422  4.118  2.362  -0.475 C2   MTZ 23 
MTZ N1   N1   N 0 1 Y N N 6.654  46.952 0.800  6.263  1.177  -0.378 N1   MTZ 24 
MTZ C    C    C 0 1 Y N N 5.611  46.110 0.831  7.012  0.095  -0.220 C    MTZ 25 
MTZ N    N    N 0 1 N N N 5.601  44.869 0.339  8.384  -0.018 -0.276 N    MTZ 26 
MTZ H141 1H14 H 0 0 N N N -3.949 49.043 2.429  -6.080 2.026  0.401  H141 MTZ 27 
MTZ H142 2H14 H 0 0 N N N -4.249 47.990 1.011  -5.852 1.208  -1.163 H142 MTZ 28 
MTZ H151 1H15 H 0 0 N N N -5.924 47.436 2.629  -8.263 1.603  -0.649 H151 MTZ 29 
MTZ H152 2H15 H 0 0 N N N -4.688 47.330 3.966  -8.094 0.610  0.818  H152 MTZ 30 
MTZ H161 1H16 H 0 0 N N N -3.401 44.146 2.577  -7.462 -2.414 -0.826 H161 MTZ 31 
MTZ H162 2H16 H 0 0 N N N -3.186 45.309 3.947  -7.661 -1.560 0.722  H162 MTZ 32 
MTZ H171 1H17 H 0 0 N N N -2.503 45.701 0.995  -5.395 -1.084 -1.264 H171 MTZ 33 
MTZ H172 2H17 H 0 0 N N N -1.376 45.705 2.414  -5.266 -2.056 0.221  H172 MTZ 34 
MTZ H12  H12  H 0 1 N N N -2.766 49.817 3.275  -4.236 2.043  1.623  H12  MTZ 35 
MTZ H13  H13  H 0 1 N N N -0.922 51.301 3.943  -1.839 2.537  1.398  H13  MTZ 36 
MTZ H10  H10  H 0 1 N N N 0.061  46.889 1.949  -3.769 -1.413 -0.857 H10  MTZ 37 
MTZ H9   H9   H 0 1 N N N 1.908  48.351 2.693  -1.372 -0.927 -1.095 H9   MTZ 38 
MTZ H6   H6   H 0 1 N N N 5.455  52.697 3.154  0.715  -3.117 0.732  H6   MTZ 39 
MTZ H7C1 1H7C H 0 0 N N N 6.240  50.382 3.287  2.966  -2.518 -0.412 H7C1 MTZ 40 
MTZ H7C2 2H7C H 0 0 N N N 5.762  50.867 1.545  3.073  -2.199 1.317  H7C2 MTZ 41 
MTZ H2C1 1H2C H 0 0 N N N 7.075  50.158 0.954  3.858  2.475  -1.528 H2C1 MTZ 42 
MTZ H2C2 2H2C H 0 0 N N N 8.369  48.915 0.884  3.207  2.271  0.116  H2C2 MTZ 43 
MTZ H2C3 3H2C H 0 0 N N N 7.723  49.450 2.472  4.679  3.236  -0.145 H2C3 MTZ 44 
MTZ HN1  1HN  H 0 1 N N N 6.350  44.389 -0.117 8.928  0.765  -0.451 HN1  MTZ 45 
MTZ HN2  2HN  H 0 1 N N N 4.681  44.525 0.526  8.805  -0.881 -0.140 HN2  MTZ 46 
# 
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 
MTZ C14 C15  SING N N 1  
MTZ C14 N5   SING N N 2  
MTZ C14 H141 SING N N 3  
MTZ C14 H142 SING N N 4  
MTZ C15 O    SING N N 5  
MTZ C15 H151 SING N N 6  
MTZ C15 H152 SING N N 7  
MTZ O   C16  SING N N 8  
MTZ C16 C17  SING N N 9  
MTZ C16 H161 SING N N 10 
MTZ C16 H162 SING N N 11 
MTZ C17 N5   SING N N 12 
MTZ C17 H171 SING N N 13 
MTZ C17 H172 SING N N 14 
MTZ N5  C11  SING N N 15 
MTZ C11 C12  DOUB Y N 16 
MTZ C11 C10  SING Y N 17 
MTZ C12 C13  SING Y N 18 
MTZ C12 H12  SING N N 19 
MTZ C13 C8   DOUB Y N 20 
MTZ C13 H13  SING N N 21 
MTZ C10 C9   DOUB Y N 22 
MTZ C10 H10  SING N N 23 
MTZ C9  C8   SING Y N 24 
MTZ C9  H9   SING N N 25 
MTZ C8  N4   SING N N 26 
MTZ N4  C5   DOUB N N 27 
MTZ C5  N2   SING N N 28 
MTZ C5  N3   SING N N 29 
MTZ N2  C4   DOUB N N 30 
MTZ N3  C6   DOUB N N 31 
MTZ C6  C7   SING N N 32 
MTZ C6  H6   SING N N 33 
MTZ C7  C4   SING N N 34 
MTZ C7  H7C1 SING N N 35 
MTZ C7  H7C2 SING N N 36 
MTZ C4  C3   SING N N 37 
MTZ C3  S    SING Y N 38 
MTZ C3  C1   DOUB Y N 39 
MTZ S   C    SING Y N 40 
MTZ C1  C2   SING N N 41 
MTZ C1  N1   SING Y N 42 
MTZ C2  H2C1 SING N N 43 
MTZ C2  H2C2 SING N N 44 
MTZ C2  H2C3 SING N N 45 
MTZ N1  C    DOUB Y N 46 
MTZ C   N    SING N N 47 
MTZ N   HN1  SING N N 48 
MTZ N   HN2  SING N N 49 
# 
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 
MTZ SMILES           ACDLabs              10.04 N\2=C(c1sc(nc1C)N)CC=NC/2=N\c4ccc(N3CCOCC3)cc4                                                                                                       
MTZ InChI            InChI                1.02b InChI=1/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18-/f/h19H2 
MTZ InChIKey         InChI                1.02b RPSZSAKYXPWBRR-UJNUEWCFDV                                                                                                                            
MTZ SMILES_CANONICAL CACTVS               3.341 Cc1nc(N)sc1C2=NC(N=CC2)=Nc3ccc(cc3)N4CCOCC4                                                                                                          
MTZ SMILES           CACTVS               3.341 Cc1nc(N)sc1C2=NC(N=CC2)=Nc3ccc(cc3)N4CCOCC4                                                                                                          
MTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)N)C2=NC(=Nc3ccc(cc3)N4CCOCC4)N=CC2                                                                                                        
MTZ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)N)C2=NC(=Nc3ccc(cc3)N4CCOCC4)N=CC2                                                                                                        
# 
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 
MTZ "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-5-{(2Z)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine 
MTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-5-[2-(4-morpholin-4-ylphenyl)imino-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine                
# 
