data_STM # _chem_comp.id STM _chem_comp.name "methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-14 _chem_comp.pdbx_modified_date 2017-01-06 _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 490.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code STM _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 5HDP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 STM O O1 O 0 1 N N N 5.843 -49.679 56.813 -3.903 -4.035 -0.228 O STM 1 STM C6 C1 C 0 1 N N N 5.966 -49.958 57.994 -2.705 -3.850 -0.301 C6 STM 2 STM O1 O2 O 0 1 N N N 5.180 -49.265 58.953 -1.885 -4.869 -0.621 O1 STM 3 STM C7 C2 C 0 1 N N N 3.775 -49.439 59.005 -2.502 -6.161 -0.865 C7 STM 4 STM C5 C3 C 0 1 Y N N 6.900 -50.990 58.510 -2.148 -2.505 -0.045 C5 STM 5 STM N N1 N 0 1 Y N N 6.444 -52.226 58.623 -0.832 -2.333 -0.039 N STM 6 STM C1 C4 C 0 1 Y N N 8.185 -50.657 58.919 -3.013 -1.434 0.181 C1 STM 7 STM C C5 C 0 1 N N N 8.603 -49.218 58.782 -4.506 -1.644 0.165 C STM 8 STM C2 C6 C 0 1 Y N N 9.039 -51.661 59.433 -2.482 -0.169 0.421 C2 STM 9 STM C18 C7 C 0 1 Y N N 10.454 -51.317 59.870 -3.368 0.995 0.665 C18 STM 10 STM C19 C8 C 0 1 Y N N 10.683 -50.449 60.958 -3.765 1.311 1.964 C19 STM 11 STM C20 C9 C 0 1 Y N N 11.987 -50.127 61.350 -4.590 2.394 2.189 C20 STM 12 STM C21 C10 C 0 1 Y N N 13.070 -50.638 60.649 -5.026 3.170 1.130 C21 STM 13 STM C22 C11 C 0 1 Y N N 12.846 -51.487 59.554 -4.638 2.866 -0.165 C22 STM 14 STM O6 O3 O 0 1 N N N 13.912 -52.013 58.865 -5.070 3.633 -1.202 O6 STM 15 STM C24 C12 C 0 1 N N N 14.841 -52.881 59.531 -5.921 4.736 -0.883 C24 STM 16 STM C23 C13 C 0 1 Y N N 11.551 -51.821 59.171 -3.803 1.782 -0.404 C23 STM 17 STM O5 O4 O 0 1 N N N 11.369 -52.667 58.131 -3.420 1.481 -1.673 O5 STM 18 STM C3 C14 C 0 1 Y N N 8.529 -52.972 59.522 -1.084 -0.024 0.426 C3 STM 19 STM N3 N2 N 0 1 N N N 9.282 -54.004 60.024 -0.505 1.213 0.660 N3 STM 20 STM C4 C15 C 0 1 Y N N 7.187 -53.207 59.137 -0.283 -1.151 0.185 C4 STM 21 STM C8 C16 C 0 1 Y N N 6.570 -54.549 59.095 1.192 -1.015 0.181 C8 STM 22 STM C9 C17 C 0 1 Y N N 5.234 -54.683 58.737 1.983 -2.117 0.509 C9 STM 23 STM C10 C18 C 0 1 Y N N 4.673 -55.936 58.623 3.363 -1.986 0.505 C10 STM 24 STM N1 N3 N 0 1 Y N N 7.323 -55.646 59.241 1.740 0.150 -0.139 N1 STM 25 STM C12 C19 C 0 1 Y N N 6.791 -56.872 59.117 3.050 0.318 -0.156 C12 STM 26 STM C11 C20 C 0 1 Y N N 5.461 -57.041 58.800 3.907 -0.747 0.169 C11 STM 27 STM C13 C21 C 0 1 N N N 7.665 -58.023 59.336 3.637 1.634 -0.519 C13 STM 28 STM O2 O5 O 0 1 N N N 8.860 -57.833 59.629 2.913 2.567 -0.803 O2 STM 29 STM C14 C22 C 0 1 N N N 7.131 -59.376 59.236 5.102 1.804 -0.533 C14 STM 30 STM N2 N4 N 0 1 N N N 7.956 -60.410 59.449 5.647 3.034 -0.873 N2 STM 31 STM C15 C23 C 0 1 N N N 5.704 -59.556 58.875 5.923 0.771 -0.218 C15 STM 32 STM C16 C24 C 0 1 N N N 4.880 -58.378 58.662 5.372 -0.544 0.146 C16 STM 33 STM O3 O6 O 0 1 N N N 3.685 -58.525 58.374 6.118 -1.462 0.422 O3 STM 34 STM O4 O7 O 0 1 N N N 5.122 -60.788 58.740 7.268 0.952 -0.237 O4 STM 35 STM C17 C25 C 0 1 N N N 4.929 -61.610 59.882 7.949 0.896 1.018 C17 STM 36 STM H1 H1 H 0 1 N N N 3.358 -48.818 59.812 -3.035 -6.483 0.030 H1 STM 37 STM H2 H2 H 0 1 N N N 3.333 -49.137 58.044 -3.203 -6.077 -1.695 H2 STM 38 STM H3 H3 H 0 1 N N N 3.544 -50.497 59.199 -1.731 -6.891 -1.112 H3 STM 39 STM H4 H4 H 0 1 N N N 8.353 -48.674 59.705 -4.831 -2.016 1.137 H4 STM 40 STM H5 H5 H 0 1 N N N 9.688 -49.166 58.609 -5.003 -0.697 -0.047 H5 STM 41 STM H6 H6 H 0 1 N N N 8.074 -48.762 57.932 -4.763 -2.370 -0.607 H6 STM 42 STM H7 H7 H 0 1 N N N 9.844 -50.029 61.493 -3.428 0.707 2.794 H7 STM 43 STM H8 H8 H 0 1 N N N 12.151 -49.480 62.199 -4.897 2.636 3.196 H8 STM 44 STM H9 H9 H 0 1 N N N 14.078 -50.384 60.944 -5.672 4.016 1.314 H9 STM 45 STM H10 H10 H 0 1 N N N 15.620 -53.199 58.822 -6.192 5.263 -1.798 H10 STM 46 STM H11 H11 H 0 1 N N N 15.307 -52.344 60.371 -6.824 4.369 -0.395 H11 STM 47 STM H12 H12 H 0 1 N N N 14.309 -53.765 59.911 -5.397 5.418 -0.213 H12 STM 48 STM H13 H13 H 0 1 N N N 10.439 -52.799 57.989 -2.604 1.918 -1.952 H13 STM 49 STM H14 H14 H 0 1 N N N 10.199 -53.672 60.245 -1.043 2.019 0.602 H14 STM 50 STM H15 H15 H 0 1 N N N 8.849 -54.361 60.852 0.437 1.274 0.881 H15 STM 51 STM H16 H16 H 0 1 N N N 4.635 -53.804 58.548 1.526 -3.061 0.764 H16 STM 52 STM H17 H17 H 0 1 N N N 3.623 -56.045 58.396 4.000 -2.822 0.755 H17 STM 53 STM H18 H18 H 0 1 N N N 8.867 -60.068 59.679 5.067 3.799 -1.013 H18 STM 54 STM H19 H19 H 0 1 N N N 7.608 -60.964 60.205 6.607 3.129 -0.970 H19 STM 55 STM H20 H20 H 0 1 N N N 4.452 -62.554 59.579 7.894 -0.116 1.416 H20 STM 56 STM H21 H21 H 0 1 N N N 5.902 -61.825 60.348 8.994 1.175 0.877 H21 STM 57 STM H22 H22 H 0 1 N N N 4.284 -61.088 60.604 7.479 1.588 1.717 H22 STM 58 # 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 STM O C6 DOUB N N 1 STM C6 C5 SING N N 2 STM C6 O1 SING N N 3 STM O5 C23 SING N N 4 STM O3 C16 DOUB N N 5 STM C5 N DOUB Y N 6 STM C5 C1 SING Y N 7 STM N C4 SING Y N 8 STM C10 C9 DOUB Y N 9 STM C10 C11 SING Y N 10 STM C16 C11 SING N N 11 STM C16 C15 SING N N 12 STM C9 C8 SING Y N 13 STM O4 C15 SING N N 14 STM O4 C17 SING N N 15 STM C C1 SING N N 16 STM C11 C12 DOUB Y N 17 STM O6 C24 SING N N 18 STM O6 C22 SING N N 19 STM C15 C14 DOUB N N 20 STM C1 C2 DOUB Y N 21 STM O1 C7 SING N N 22 STM C8 C4 SING N N 23 STM C8 N1 DOUB Y N 24 STM C12 N1 SING Y N 25 STM C12 C13 SING N N 26 STM C4 C3 DOUB Y N 27 STM C23 C22 DOUB Y N 28 STM C23 C18 SING Y N 29 STM C14 C13 SING N N 30 STM C14 N2 SING N N 31 STM C13 O2 DOUB N N 32 STM C2 C3 SING Y N 33 STM C2 C18 SING N N 34 STM C3 N3 SING N N 35 STM C22 C21 SING Y N 36 STM C18 C19 DOUB Y N 37 STM C21 C20 DOUB Y N 38 STM C19 C20 SING Y N 39 STM C7 H1 SING N N 40 STM C7 H2 SING N N 41 STM C7 H3 SING N N 42 STM C H4 SING N N 43 STM C H5 SING N N 44 STM C H6 SING N N 45 STM C19 H7 SING N N 46 STM C20 H8 SING N N 47 STM C21 H9 SING N N 48 STM C24 H10 SING N N 49 STM C24 H11 SING N N 50 STM C24 H12 SING N N 51 STM O5 H13 SING N N 52 STM N3 H14 SING N N 53 STM N3 H15 SING N N 54 STM C9 H16 SING N N 55 STM C10 H17 SING N N 56 STM N2 H18 SING N N 57 STM N2 H19 SING N N 58 STM C17 H20 SING N N 59 STM C17 H21 SING N N 60 STM C17 H22 SING N N 61 # 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 STM SMILES ACDLabs 12.01 "O=C(c1nc(c(c(c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(c4cc3)=O)OC)OC" STM InChI InChI 1.03 "InChI=1S/C25H22N4O7/c1-10-15(11-6-5-7-14(34-2)21(11)30)16(26)20(29-18(10)25(33)36-4)13-9-8-12-19(28-13)23(32)17(27)24(35-3)22(12)31/h5-9,30H,26-27H2,1-4H3" STM InChIKey InChI 1.03 OQVKIMFXFHBJLD-UHFFFAOYSA-N STM SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC" STM SMILES CACTVS 3.385 "COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC" STM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC" STM SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC" # 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 STM "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate" STM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl 5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)quinolin-2-yl]-4-(3-methoxy-2-oxidanyl-phenyl)-3-methyl-pyridine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site STM "Create component" 2016-01-14 PDBJ STM "Initial release" 2017-01-11 RCSB #