data_M4Q # _chem_comp.id M4Q _chem_comp.name "6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _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 251.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4Q _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 6SZT _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 M4Q CAA C1 C 0 1 N N N 1.191 -4.553 4.649 -0.570 0.045 1.426 CAA M4Q 1 M4Q CAD C2 C 0 1 Y N N -0.759 0.814 6.745 -4.442 -0.594 -1.340 CAD M4Q 2 M4Q CAE C3 C 0 1 Y N N -0.337 -0.538 6.949 -3.372 0.200 -1.394 CAE M4Q 3 M4Q CAF C4 C 0 1 Y N N -1.281 -0.830 4.765 -3.656 0.272 0.879 CAF M4Q 4 M4Q CAG C5 C 0 1 N N N 2.257 0.211 4.918 3.287 1.299 -0.108 CAG M4Q 5 M4Q CAH C6 C 0 1 N N N -0.260 -2.961 5.819 -1.742 1.584 -0.030 CAH M4Q 6 M4Q CAI C7 C 0 1 N N N 1.969 -2.334 5.151 0.678 1.600 0.053 CAI M4Q 7 M4Q CAM C8 C 0 1 Y N N -0.639 -1.445 5.857 -2.938 0.678 -0.169 CAM M4Q 8 M4Q CAN C9 C 0 1 N N N 1.902 -1.008 4.342 1.893 0.711 -0.004 CAN M4Q 9 M4Q CAO C10 C 0 1 N N N 2.149 1.319 4.122 4.429 0.300 -0.161 CAO M4Q 10 M4Q CAP C11 C 0 1 N N N 1.393 0.047 2.396 2.830 -1.403 -0.015 CAP M4Q 11 M4Q NAJ N1 N 0 1 N N N 1.443 -1.057 3.114 1.778 -0.580 0.034 NAJ M4Q 12 M4Q NAK N2 N 0 1 N N N 1.721 1.224 2.869 4.100 -1.010 -0.108 NAK M4Q 13 M4Q NAQ N3 N 0 1 N N N 0.808 -3.121 4.775 -0.531 0.772 0.150 NAQ M4Q 14 M4Q OAB O1 O 0 1 N N N 2.501 2.572 4.595 5.583 0.661 -0.246 OAB M4Q 15 M4Q OAC O2 O 0 1 N N N 0.947 -0.042 1.074 2.612 -2.598 0.027 OAC M4Q 16 M4Q SAL S1 S 0 1 Y N N -1.479 0.809 5.213 -4.965 -0.767 0.330 SAL M4Q 17 M4Q H1 H1 H 0 1 N N N 0.309 -5.145 4.364 -0.567 0.758 2.251 H1 M4Q 18 M4Q H2 H2 H 0 1 N N N 1.968 -4.658 3.877 -1.475 -0.561 1.472 H2 M4Q 19 M4Q H3 H3 H 0 1 N N N 1.580 -4.915 5.612 0.304 -0.602 1.503 H3 M4Q 20 M4Q H4 H4 H 0 1 N N N -0.644 1.651 7.418 -4.917 -1.056 -2.193 H4 M4Q 21 M4Q H5 H5 H 0 1 N N N 0.168 -0.859 7.848 -2.880 0.452 -2.322 H5 M4Q 22 M4Q H6 H6 H 0 1 N N N -1.585 -1.295 3.839 -3.467 0.543 1.907 H6 M4Q 23 M4Q H7 H7 H 0 1 N N N 3.305 0.134 5.243 3.331 1.912 -1.008 H7 M4Q 24 M4Q H8 H8 H 0 1 N N N 1.612 0.366 5.795 3.445 1.950 0.752 H8 M4Q 25 M4Q H9 H9 H 0 1 N N N -1.141 -3.564 5.554 -1.641 2.193 -0.928 H9 M4Q 26 M4Q H10 H10 H 0 1 N N N 0.121 -3.280 6.801 -1.876 2.233 0.836 H10 M4Q 27 M4Q H11 H11 H 0 1 N N N 2.891 -2.880 4.905 0.744 2.250 0.925 H11 M4Q 28 M4Q H12 H12 H 0 1 N N N 1.947 -2.120 6.230 0.630 2.208 -0.850 H12 M4Q 29 M4Q H13 H13 H 0 1 N N N 1.650 2.039 2.294 4.804 -1.677 -0.138 H13 M4Q 30 # # 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 M4Q OAC CAP DOUB N N 1 M4Q CAP NAK SING N N 2 M4Q CAP NAJ SING N N 3 M4Q NAK CAO SING N N 4 M4Q NAJ CAN DOUB N N 5 M4Q CAO OAB DOUB N N 6 M4Q CAO CAG SING N N 7 M4Q CAN CAG SING N N 8 M4Q CAN CAI SING N N 9 M4Q CAA NAQ SING N N 10 M4Q CAF SAL SING Y N 11 M4Q CAF CAM DOUB Y N 12 M4Q NAQ CAI SING N N 13 M4Q NAQ CAH SING N N 14 M4Q SAL CAD SING Y N 15 M4Q CAH CAM SING N N 16 M4Q CAM CAE SING Y N 17 M4Q CAD CAE DOUB Y N 18 M4Q CAA H1 SING N N 19 M4Q CAA H2 SING N N 20 M4Q CAA H3 SING N N 21 M4Q CAD H4 SING N N 22 M4Q CAE H5 SING N N 23 M4Q CAF H6 SING N N 24 M4Q CAG H7 SING N N 25 M4Q CAG H8 SING N N 26 M4Q CAH H9 SING N N 27 M4Q CAH H10 SING N N 28 M4Q CAI H11 SING N N 29 M4Q CAI H12 SING N N 30 M4Q NAK H13 SING N N 31 # # 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 M4Q InChI InChI 1.03 "InChI=1S/C11H13N3O2S/c1-14(5-8-2-3-17-7-8)6-9-4-10(15)13-11(16)12-9/h2-3,7H,4-6H2,1H3,(H,13,15,16)" M4Q InChIKey InChI 1.03 MSXKBXFEBNYDJX-UHFFFAOYSA-N M4Q SMILES_CANONICAL CACTVS 3.385 "CN(CC1=NC(=O)NC(=O)C1)Cc2cscc2" M4Q SMILES CACTVS 3.385 "CN(CC1=NC(=O)NC(=O)C1)Cc2cscc2" M4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2" M4Q SMILES "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2" # _pdbx_chem_comp_identifier.comp_id M4Q _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 "6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M4Q "Create component" 2019-10-03 PDBE M4Q "Initial release" 2020-03-04 RCSB ##