data_46P # _chem_comp.id 46P _chem_comp.name "4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 194.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46P _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 4Y3X _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 46P C4 C1 C 0 1 Y N N 45.942 3.307 63.340 1.283 -0.195 0.003 C4 46P 1 46P C5 C2 C 0 1 Y N N 47.945 3.017 62.602 3.347 -0.854 -0.001 C5 46P 2 46P C6 C3 C 0 1 Y N N 47.596 1.865 63.210 3.374 0.493 0.001 C6 46P 3 46P N1 N1 N 0 1 N N N 41.131 4.943 64.095 -3.928 0.630 -0.001 N1 46P 4 46P C7 C4 C 0 1 N N N 45.516 1.080 64.437 1.609 2.313 -0.002 C7 46P 5 46P N2 N2 N 0 1 Y N N 46.919 3.937 62.686 2.068 -1.253 -0.001 N2 46P 6 46P N3 N3 N 0 1 Y N N 46.315 2.060 63.709 2.069 0.922 0.001 N3 46P 7 46P C2 C5 C 0 1 Y N N 42.462 4.802 64.032 -2.619 0.184 0.001 C2 46P 8 46P N N4 N 0 1 Y N N 43.292 5.594 64.655 -2.260 -1.065 -0.001 N 46P 9 46P S S1 S 0 1 Y N N 43.224 3.525 63.110 -1.242 1.198 -0.000 S 46P 10 46P C3 C6 C 0 1 Y N N 44.787 4.130 63.646 -0.188 -0.214 0.003 C3 46P 11 46P C1 C7 C 0 1 Y N N 44.598 5.201 64.475 -0.969 -1.317 0.001 C1 46P 12 46P C C8 C 0 1 N N N 45.667 5.954 65.202 -0.409 -2.716 -0.001 C 46P 13 46P H1 H1 H 0 1 N N N 48.894 3.195 62.118 4.210 -1.502 -0.004 H1 46P 14 46P H2 H2 H 0 1 N N N 48.194 0.969 63.292 4.255 1.117 0.002 H2 46P 15 46P H3 H3 H 0 1 N N N 40.693 4.227 63.551 -4.658 -0.009 -0.004 H3 46P 16 46P H4 H4 H 0 1 N N N 40.833 4.868 65.047 -4.116 1.581 0.001 H4 46P 17 46P H5 H5 H 0 1 N N N 44.545 1.523 64.704 1.495 2.660 1.026 H5 46P 18 46P H6 H6 H 0 1 N N N 45.354 0.196 63.803 2.340 2.937 -0.517 H6 46P 19 46P H7 H7 H 0 1 N N N 46.047 0.782 65.353 0.650 2.378 -0.515 H7 46P 20 46P H8 H8 H 0 1 N N N 45.209 6.753 65.803 -0.275 -3.054 1.026 H8 46P 21 46P H9 H9 H 0 1 N N N 46.215 5.266 65.863 -1.100 -3.383 -0.516 H9 46P 22 46P H10 H10 H 0 1 N N N 46.363 6.396 64.474 0.552 -2.721 -0.514 H10 46P 23 # 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 46P C5 N2 SING Y N 1 46P C5 C6 DOUB Y N 2 46P N2 C4 DOUB Y N 3 46P S C3 SING Y N 4 46P S C2 SING Y N 5 46P C6 N3 SING Y N 6 46P C4 C3 SING N N 7 46P C4 N3 SING Y N 8 46P C3 C1 DOUB Y N 9 46P N3 C7 SING N N 10 46P C2 N1 SING N N 11 46P C2 N DOUB Y N 12 46P C1 N SING Y N 13 46P C1 C SING N N 14 46P C5 H1 SING N N 15 46P C6 H2 SING N N 16 46P N1 H3 SING N N 17 46P N1 H4 SING N N 18 46P C7 H5 SING N N 19 46P C7 H6 SING N N 20 46P C7 H7 SING N N 21 46P C H8 SING N N 22 46P C H9 SING N N 23 46P C H10 SING N N 24 # 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 46P SMILES ACDLabs 12.01 "n1c(c(sc1N)c2nccn2C)C" 46P InChI InChI 1.03 "InChI=1S/C8H10N4S/c1-5-6(13-8(9)11-5)7-10-3-4-12(7)2/h3-4H,1-2H3,(H2,9,11)" 46P InChIKey InChI 1.03 MHYCRLDCEBMUQM-UHFFFAOYSA-N 46P SMILES_CANONICAL CACTVS 3.385 "Cn1ccnc1c2sc(N)nc2C" 46P SMILES CACTVS 3.385 "Cn1ccnc1c2sc(N)nc2C" 46P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)N)c2nccn2C" 46P SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)N)c2nccn2C" # 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 46P "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine" 46P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-methyl-5-(1-methylimidazol-2-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 46P "Create component" 2015-02-11 EBI 46P "Initial release" 2016-02-17 RCSB #