data_LM7 # _chem_comp.id LM7 _chem_comp.name "1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-04 _chem_comp.pdbx_modified_date 2019-06-21 _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 299.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LM7 _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 6O5J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 LM7 O4 O1 O 0 1 N N N -15.656 51.622 -11.484 3.310 0.196 2.501 O4 LM7 1 LM7 N2 N1 N 1 1 N N N -16.581 51.951 -12.260 3.695 0.207 1.345 N2 LM7 2 LM7 O3 O2 O -1 1 N N N -16.536 53.109 -13.023 4.877 0.367 1.098 O3 LM7 3 LM7 C6 C1 C 0 1 Y N N -17.679 51.003 -12.328 2.727 0.021 0.241 C6 LM7 4 LM7 C5 C2 C 0 1 Y N N -18.683 50.998 -13.404 3.165 0.028 -1.075 C5 LM7 5 LM7 O2 O3 O 0 1 N N N -18.704 51.894 -14.388 4.485 0.207 -1.350 O2 LM7 6 LM7 C4 C3 C 0 1 Y N N -19.718 50.064 -13.342 2.259 -0.148 -2.110 C4 LM7 7 LM7 C3 C4 C 0 1 Y N N -19.805 49.077 -12.390 0.919 -0.330 -1.831 C3 LM7 8 LM7 C7 C5 C 0 1 Y N N -17.819 50.004 -11.361 1.388 -0.167 0.521 C7 LM7 9 LM7 C2 C6 C 0 1 Y N N -18.859 49.064 -11.339 0.479 -0.337 -0.515 C2 LM7 10 LM7 N1 N2 N 0 1 N N N -18.840 48.123 -10.297 -0.882 -0.521 -0.231 N1 LM7 11 LM7 C1 C7 C 0 1 N N N -18.288 46.848 -10.484 -1.361 -1.764 -0.046 C1 LM7 12 LM7 O1 O4 O 0 1 N N N -17.822 46.508 -11.600 -0.592 -2.702 -0.131 O1 LM7 13 LM7 N N3 N 0 1 N N N -18.214 45.953 -9.482 -2.650 -2.013 0.229 N LM7 14 LM7 C8 C8 C 0 1 Y N N -19.371 48.577 -9.017 -1.720 0.581 -0.138 C8 LM7 15 LM7 C13 C9 C 0 1 Y N N -19.255 47.613 -7.936 -3.081 0.373 0.149 C13 LM7 16 LM7 C C10 C 0 1 N N N -18.628 46.308 -8.253 -3.551 -1.012 0.336 C LM7 17 LM7 O O5 O 0 1 N N N -18.498 45.447 -7.348 -4.718 -1.246 0.585 O LM7 18 LM7 C12 C11 C 0 1 Y N N -19.721 48.057 -6.673 -3.947 1.460 0.248 C12 LM7 19 LM7 C11 C12 C 0 1 Y N N -20.274 49.294 -6.559 -3.458 2.736 0.063 C11 LM7 20 LM7 C10 C13 C 0 1 Y N N -20.395 50.241 -7.581 -2.116 2.940 -0.219 C10 LM7 21 LM7 C9 C14 C 0 1 Y N N -19.909 49.832 -8.823 -1.247 1.871 -0.320 C9 LM7 22 LM7 H1 H1 H 0 1 N N N -18.023 52.541 -14.243 4.740 1.132 -1.468 H1 LM7 23 LM7 H2 H2 H 0 1 N N N -20.498 50.120 -14.087 2.601 -0.142 -3.135 H2 LM7 24 LM7 H3 H3 H 0 1 N N N -20.580 48.327 -12.443 0.213 -0.466 -2.637 H3 LM7 25 LM7 H4 H4 H 0 1 N N N -17.077 49.953 -10.578 1.047 -0.176 1.546 H4 LM7 26 LM7 H5 H5 H 0 1 N N N -17.855 45.035 -9.649 -2.942 -2.929 0.354 H5 LM7 27 LM7 H6 H6 H 0 1 N N N -19.637 47.417 -5.807 -4.992 1.304 0.467 H6 LM7 28 LM7 H7 H7 H 0 1 N N N -20.656 49.571 -5.588 -4.124 3.582 0.139 H7 LM7 29 LM7 H8 H8 H 0 1 N N N -20.832 51.216 -7.421 -1.746 3.945 -0.362 H8 LM7 30 LM7 H9 H9 H 0 1 N N N -19.955 50.518 -9.656 -0.204 2.039 -0.539 H9 LM7 31 # # 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 LM7 O2 C5 SING N N 1 LM7 C5 C4 DOUB Y N 2 LM7 C5 C6 SING Y N 3 LM7 C4 C3 SING Y N 4 LM7 O3 N2 SING N N 5 LM7 C3 C2 DOUB Y N 6 LM7 C6 N2 SING N N 7 LM7 C6 C7 DOUB Y N 8 LM7 N2 O4 DOUB N N 9 LM7 O1 C1 DOUB N N 10 LM7 C7 C2 SING Y N 11 LM7 C2 N1 SING N N 12 LM7 C1 N1 SING N N 13 LM7 C1 N SING N N 14 LM7 N1 C8 SING N N 15 LM7 N C SING N N 16 LM7 C8 C9 DOUB Y N 17 LM7 C8 C13 SING Y N 18 LM7 C9 C10 SING Y N 19 LM7 C C13 SING N N 20 LM7 C O DOUB N N 21 LM7 C13 C12 DOUB Y N 22 LM7 C10 C11 DOUB Y N 23 LM7 C12 C11 SING Y N 24 LM7 O2 H1 SING N N 25 LM7 C4 H2 SING N N 26 LM7 C3 H3 SING N N 27 LM7 C7 H4 SING N N 28 LM7 N H5 SING N N 29 LM7 C12 H6 SING N N 30 LM7 C11 H7 SING N N 31 LM7 C10 H8 SING N N 32 LM7 C9 H9 SING N N 33 # # 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 LM7 SMILES ACDLabs 12.01 "O=[N+]([O-])c1cc(ccc1O)N3c2ccccc2C(NC3=O)=O" LM7 InChI InChI 1.03 "InChI=1S/C14H9N3O5/c18-12-6-5-8(7-11(12)17(21)22)16-10-4-2-1-3-9(10)13(19)15-14(16)20/h1-7,18H,(H,15,19,20)" LM7 InChIKey InChI 1.03 YVQCKIRAVMSRGN-UHFFFAOYSA-N LM7 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1[N+]([O-])=O)N2C(=O)NC(=O)c3ccccc23" LM7 SMILES CACTVS 3.385 "Oc1ccc(cc1[N+]([O-])=O)N2C(=O)NC(=O)c3ccccc23" LM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(=O)N2c3ccc(c(c3)[N+](=O)[O-])O" LM7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(=O)N2c3ccc(c(c3)[N+](=O)[O-])O" # # 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 LM7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione" LM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(3-nitro-4-oxidanyl-phenyl)quinazoline-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 LM7 "Create component" 2019-03-04 RCSB LM7 "Modify charge" 2019-03-25 RCSB LM7 "Initial release" 2019-06-26 RCSB ##