data_M1E # _chem_comp.id M1E _chem_comp.name "~{N}-methylthieno[3,2-d]pyrimidin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-02-28 _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 165.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1E _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 6SYZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M1E C01 C1 C 0 1 N N N 1.860 -4.439 4.537 3.385 -1.139 -0.004 C01 M1E 1 M1E C03 C2 C 0 1 Y N N 2.330 -1.976 4.789 1.146 -0.100 0.003 C03 M1E 2 M1E C05 C3 C 0 1 Y N N 4.018 -1.293 6.196 0.974 2.197 0.001 C05 M1E 3 M1E C07 C4 C 0 1 Y N N 2.910 0.333 4.988 -1.006 0.990 -0.001 C07 M1E 4 M1E C08 C5 C 0 1 Y N N 2.606 1.685 4.554 -2.388 0.747 -0.003 C08 M1E 5 M1E C09 C6 C 0 1 Y N N 1.569 1.759 3.633 -2.749 -0.527 -0.002 C09 M1E 6 M1E C11 C7 C 0 1 Y N N 2.114 -0.634 4.415 -0.256 -0.188 0.002 C11 M1E 7 M1E N02 N1 N 0 1 N N N 1.529 -3.047 4.219 1.924 -1.246 -0.000 N02 M1E 8 M1E N04 N2 N 0 1 Y N N 3.285 -2.271 5.685 1.712 1.101 0.003 N04 M1E 9 M1E N06 N3 N 0 1 Y N N 3.852 -0.028 5.868 -0.335 2.165 -0.001 N06 M1E 10 M1E S10 S1 S 0 1 Y N N 1.036 0.161 3.341 -1.338 -1.573 0.002 S10 M1E 11 M1E H1 H1 H 0 1 N N N 1.156 -5.110 4.024 3.707 -0.599 -0.895 H1 M1E 12 M1E H2 H2 H 0 1 N N N 2.885 -4.658 4.202 3.713 -0.601 0.885 H2 M1E 13 M1E H3 H3 H 0 1 N N N 1.788 -4.594 5.624 3.823 -2.137 -0.007 H3 M1E 14 M1E H4 H4 H 0 1 N N N 4.786 -1.544 6.913 1.469 3.156 0.000 H4 M1E 15 M1E H5 H5 H 0 1 N N N 3.138 2.553 4.914 -3.112 1.548 -0.004 H5 M1E 16 M1E H6 H6 H 0 1 N N N 1.173 2.658 3.185 -3.771 -0.876 -0.003 H6 M1E 17 M1E H7 H7 H 0 1 N N N 1.583 -2.954 3.225 1.502 -2.119 0.000 H7 M1E 18 # # 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 M1E S10 C09 SING Y N 1 M1E S10 C11 SING Y N 2 M1E C09 C08 DOUB Y N 3 M1E N02 C01 SING N N 4 M1E N02 C03 SING N N 5 M1E C11 C03 DOUB Y N 6 M1E C11 C07 SING Y N 7 M1E C08 C07 SING Y N 8 M1E C03 N04 SING Y N 9 M1E C07 N06 DOUB Y N 10 M1E N04 C05 DOUB Y N 11 M1E N06 C05 SING Y N 12 M1E C01 H1 SING N N 13 M1E C01 H2 SING N N 14 M1E C01 H3 SING N N 15 M1E C05 H4 SING N N 16 M1E C08 H5 SING N N 17 M1E C09 H6 SING N N 18 M1E N02 H7 SING N N 19 # # 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 M1E InChI InChI 1.03 "InChI=1S/C7H7N3S/c1-8-7-6-5(2-3-11-6)9-4-10-7/h2-4H,1H3,(H,8,9,10)" M1E InChIKey InChI 1.03 AZPMALJVBUIZFS-UHFFFAOYSA-N M1E SMILES_CANONICAL CACTVS 3.385 CNc1ncnc2ccsc12 M1E SMILES CACTVS 3.385 CNc1ncnc2ccsc12 M1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(ccs2)ncn1" M1E SMILES "OpenEye OEToolkits" 2.0.7 "CNc1c2c(ccs2)ncn1" # _pdbx_chem_comp_identifier.comp_id M1E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-methylthieno[3,2-d]pyrimidin-4-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 M1E "Create component" 2019-10-02 PDBE M1E "Initial release" 2020-03-04 RCSB ##