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 2011-06-04 _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 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" MTZ InChI InChI 1.03 "InChI=1S/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-" MTZ InChIKey InChI 1.03 RPSZSAKYXPWBRR-PYCFMQQDSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MTZ "Create component" 2005-11-01 EBI MTZ "Modify descriptor" 2011-06-04 RCSB #