data_M4B # _chem_comp.id M4B _chem_comp.name "6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3 O3" _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 231.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4B _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 6T01 _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 M4B C10 C1 C 0 1 Y N N 24.894 -24.985 28.685 -2.034 0.619 1.185 C10 M4B 1 M4B C13 C2 C 0 1 Y N N 25.820 -22.561 28.092 -3.399 0.327 -1.212 C13 M4B 2 M4B C01 C3 C 0 1 N N N 22.789 -28.915 25.659 3.105 -1.771 0.042 C01 M4B 3 M4B C02 C4 C 0 1 N N N 22.656 -27.455 26.109 2.264 -0.521 0.016 C02 M4B 4 M4B C03 C5 C 0 1 N N N 23.749 -26.720 26.503 0.910 -0.605 0.014 C03 M4B 5 M4B C04 C6 C 0 1 N N N 23.543 -25.318 26.797 0.153 0.584 -0.011 C04 M4B 6 M4B C06 C7 C 0 1 N N N 21.282 -25.546 26.489 2.104 1.822 -0.029 C06 M4B 7 M4B C09 C8 C 0 1 Y N N 24.579 -24.384 27.460 -1.327 0.524 -0.014 C09 M4B 8 M4B C11 C9 C 0 1 Y N N 25.713 -24.418 29.573 -3.412 0.563 1.176 C11 M4B 9 M4B C12 C10 C 0 1 Y N N 26.190 -23.194 29.322 -4.094 0.417 -0.019 C12 M4B 10 M4B C14 C11 C 0 1 Y N N 24.967 -23.144 27.181 -2.020 0.372 -1.215 C14 M4B 11 M4B N05 N1 N 0 1 N N N 22.286 -24.809 26.853 0.773 1.757 -0.031 N05 M4B 12 M4B N08 N2 N 0 1 N N N 21.443 -26.833 26.123 2.855 0.706 0.000 N08 M4B 13 M4B N15 N3 N 1 1 N N N 25.089 -27.292 26.429 0.239 -1.924 0.036 N15 M4B 14 M4B O07 O1 O 0 1 N N N 20.050 -24.971 26.492 2.651 2.912 -0.048 O07 M4B 15 M4B O16 O2 O 0 1 N N N 25.387 -28.615 26.782 0.898 -2.944 -0.045 O16 M4B 16 M4B O17 O3 O -1 1 N N N 26.134 -26.519 25.786 -0.974 -1.988 0.136 O17 M4B 17 M4B H1 H1 H 0 1 N N N 24.457 -25.944 28.920 -1.503 0.733 2.119 H1 M4B 18 M4B H2 H2 H 0 1 N N N 26.227 -21.586 27.869 -3.936 0.213 -2.142 H2 M4B 19 M4B H3 H3 H 0 1 N N N 23.843 -29.224 25.721 4.161 -1.499 0.045 H3 M4B 20 M4B H4 H4 H 0 1 N N N 22.180 -29.557 26.312 2.875 -2.345 0.939 H4 M4B 21 M4B H5 H5 H 0 1 N N N 22.440 -29.012 24.620 2.887 -2.373 -0.840 H5 M4B 22 M4B H7 H7 H 0 1 N N N 25.986 -24.939 30.479 -3.961 0.632 2.104 H7 M4B 23 M4B H8 H8 H 0 1 N N N 26.837 -22.696 30.029 -5.173 0.381 -0.022 H8 M4B 24 M4B H9 H9 H 0 1 N N N 24.634 -22.625 26.294 -1.478 0.297 -2.146 H9 M4B 25 M4B H11 H11 H 0 1 N N N 20.636 -27.356 25.849 3.822 0.775 0.006 H11 M4B 26 # # 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 M4B C01 C02 SING N N 1 M4B O17 N15 SING N N 2 M4B C02 N08 SING N N 3 M4B C02 C03 DOUB N N 4 M4B N08 C06 SING N N 5 M4B N15 C03 SING N N 6 M4B N15 O16 DOUB N N 7 M4B C06 O07 DOUB N N 8 M4B C06 N05 SING N N 9 M4B C03 C04 SING N N 10 M4B C04 N05 DOUB N N 11 M4B C04 C09 SING N N 12 M4B C14 C09 DOUB Y N 13 M4B C14 C13 SING Y N 14 M4B C09 C10 SING Y N 15 M4B C13 C12 DOUB Y N 16 M4B C10 C11 DOUB Y N 17 M4B C12 C11 SING Y N 18 M4B C10 H1 SING N N 19 M4B C13 H2 SING N N 20 M4B C01 H3 SING N N 21 M4B C01 H4 SING N N 22 M4B C01 H5 SING N N 23 M4B C11 H7 SING N N 24 M4B C12 H8 SING N N 25 M4B C14 H9 SING N N 26 M4B N08 H11 SING N N 27 # # 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 M4B InChI InChI 1.03 "InChI=1S/C11H9N3O3/c1-7-10(14(16)17)9(13-11(15)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15)" M4B InChIKey InChI 1.03 BMHIIRNFKJMVNM-UHFFFAOYSA-N M4B SMILES_CANONICAL CACTVS 3.385 "CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O" M4B SMILES CACTVS 3.385 "CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O" M4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-]" M4B SMILES "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-]" # _pdbx_chem_comp_identifier.comp_id M4B _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-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M4B "Create component" 2019-10-03 EBI M4B "Initial release" 2020-03-04 RCSB ##