data_MU7 # _chem_comp.id MU7 _chem_comp.name "N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _chem_comp.pdbx_modified_date 2020-04-10 _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 478.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MU7 _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 6OL2 _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 MU7 I I1 I 0 1 N N N 3.738 -6.024 22.690 4.683 -1.483 0.645 I MU7 1 MU7 C18 C1 C 0 1 Y N N 2.719 -7.385 19.988 4.835 0.472 -0.091 C18 MU7 2 MU7 C17 C2 C 0 1 Y N N 1.383 -7.655 19.731 6.075 1.065 -0.230 C17 MU7 3 MU7 C16 C3 C 0 1 Y N N 1.027 -8.290 18.542 6.177 2.356 -0.715 C16 MU7 4 MU7 C15 C4 C 0 1 Y N N 1.990 -8.661 17.604 5.039 3.062 -1.066 C15 MU7 5 MU7 C14 C5 C 0 1 Y N N 3.341 -8.408 17.824 3.795 2.482 -0.934 C14 MU7 6 MU7 C13 C6 C 0 1 Y N N 3.737 -7.781 18.996 3.684 1.178 -0.449 C13 MU7 7 MU7 C12 C7 C 0 1 N N N 5.172 -7.458 19.284 2.354 0.549 -0.304 C12 MU7 8 MU7 O3 O1 O 0 1 N N N 5.559 -6.307 19.127 2.261 -0.587 0.118 O3 MU7 9 MU7 N1 N1 N 0 1 N N N 5.970 -8.415 19.747 1.244 1.236 -0.641 N1 MU7 10 MU7 C11 C8 C 0 1 N N N 7.367 -8.168 20.038 -0.074 0.614 -0.498 C11 MU7 11 MU7 C10 C9 C 0 1 N N N 7.627 -8.165 21.537 -1.155 1.600 -0.946 C10 MU7 12 MU7 C9 C10 C 0 1 N N N 9.026 -7.665 21.811 -2.511 0.959 -0.799 C9 MU7 13 MU7 C19 C11 C 0 1 N N N 9.212 -6.486 22.518 -3.240 1.171 0.326 C19 MU7 14 MU7 C6 C12 C 0 1 Y N N 10.509 -6.065 22.765 -4.552 0.536 0.438 C6 MU7 15 MU7 C4 C13 C 0 1 Y N N 10.792 -4.811 23.513 -5.351 0.718 1.579 C4 MU7 16 MU7 O1 O2 O 0 1 N N N 9.759 -4.043 23.982 -4.913 1.495 2.603 O1 MU7 17 MU7 C5 C14 C 0 1 N N N 8.414 -4.498 23.847 -5.782 1.633 3.730 C5 MU7 18 MU7 C3 C15 C 0 1 Y N N 12.113 -4.424 23.735 -6.586 0.102 1.651 C3 MU7 19 MU7 C2 C16 C 0 1 Y N N 13.193 -5.176 23.262 -7.037 -0.691 0.607 C2 MU7 20 MU7 C8 C17 C 0 1 N N N 10.206 -8.444 21.346 -3.020 0.147 -1.833 C8 MU7 21 MU7 O2 O3 O 0 1 N N N 10.029 -9.513 20.724 -2.351 -0.026 -2.837 O2 MU7 22 MU7 N N2 N 0 1 N N N 11.450 -8.002 21.581 -4.225 -0.441 -1.740 N MU7 23 MU7 C7 C18 C 0 1 Y N N 11.653 -6.870 22.272 -5.014 -0.270 -0.619 C7 MU7 24 MU7 C1 C19 C 0 1 Y N N 13.025 -6.370 22.563 -6.262 -0.881 -0.522 C1 MU7 25 MU7 O O4 O 0 1 N N N 14.117 -7.077 22.129 -6.721 -1.659 -1.540 O MU7 26 MU7 C C20 C 0 1 N N N 15.432 -6.672 22.508 -8.009 -2.254 -1.372 C MU7 27 MU7 H1 H1 H 0 1 N N N 0.624 -7.375 20.447 6.966 0.520 0.043 H1 MU7 28 MU7 H2 H2 H 0 1 N N N -0.014 -8.498 18.344 7.148 2.815 -0.821 H2 MU7 29 MU7 H3 H3 H 0 1 N N N 1.683 -9.152 16.693 5.126 4.071 -1.441 H3 MU7 30 MU7 H4 H4 H 0 1 N N N 4.076 -8.698 17.087 2.908 3.034 -1.208 H4 MU7 31 MU7 H5 H5 H 0 1 N N N 5.596 -9.330 19.898 1.319 2.143 -0.978 H5 MU7 32 MU7 H6 H6 H 0 1 N N N 7.975 -8.956 19.570 -0.121 -0.283 -1.116 H6 MU7 33 MU7 H7 H7 H 0 1 N N N 7.652 -7.190 19.623 -0.237 0.345 0.545 H7 MU7 34 MU7 H8 H8 H 0 1 N N N 6.900 -7.505 22.033 -1.107 2.496 -0.328 H8 MU7 35 MU7 H9 H9 H 0 1 N N N 7.521 -9.188 21.928 -0.991 1.869 -1.990 H9 MU7 36 MU7 H10 H10 H 0 1 N N N 8.367 -5.911 22.867 -2.859 1.794 1.121 H10 MU7 37 MU7 H11 H11 H 0 1 N N N 7.729 -3.753 24.279 -6.725 2.075 3.409 H11 MU7 38 MU7 H12 H12 H 0 1 N N N 8.179 -4.637 22.781 -5.970 0.651 4.165 H12 MU7 39 MU7 H13 H13 H 0 1 N N N 8.296 -5.455 24.377 -5.313 2.277 4.473 H13 MU7 40 MU7 H14 H14 H 0 1 N N N 12.308 -3.517 24.288 -7.204 0.240 2.526 H14 MU7 41 MU7 H15 H15 H 0 1 N N N 14.195 -4.818 23.445 -8.005 -1.167 0.678 H15 MU7 42 MU7 H16 H16 H 0 1 N N N 12.233 -8.521 21.238 -4.546 -0.994 -2.470 H16 MU7 43 MU7 H17 H17 H 0 1 N N N 16.169 -7.358 22.065 -8.253 -2.847 -2.253 H17 MU7 44 MU7 H18 H18 H 0 1 N N N 15.619 -5.650 22.147 -8.000 -2.898 -0.492 H18 MU7 45 MU7 H19 H19 H 0 1 N N N 15.521 -6.696 23.604 -8.757 -1.471 -1.242 H19 MU7 46 # # 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 MU7 C15 C14 DOUB Y N 1 MU7 C15 C16 SING Y N 2 MU7 C14 C13 SING Y N 3 MU7 C16 C17 DOUB Y N 4 MU7 C13 C12 SING N N 5 MU7 C13 C18 DOUB Y N 6 MU7 O3 C12 DOUB N N 7 MU7 C12 N1 SING N N 8 MU7 C17 C18 SING Y N 9 MU7 N1 C11 SING N N 10 MU7 C11 C10 SING N N 11 MU7 O2 C8 DOUB N N 12 MU7 C8 N SING N N 13 MU7 C8 C9 SING N N 14 MU7 C10 C9 SING N N 15 MU7 N C7 SING N N 16 MU7 C9 C19 DOUB N N 17 MU7 O C SING N N 18 MU7 O C1 SING N N 19 MU7 C7 C1 DOUB Y N 20 MU7 C7 C6 SING Y N 21 MU7 C19 C6 SING N N 22 MU7 C1 C2 SING Y N 23 MU7 C6 C4 DOUB Y N 24 MU7 C2 C3 DOUB Y N 25 MU7 C4 C3 SING Y N 26 MU7 C4 O1 SING N N 27 MU7 C5 O1 SING N N 28 MU7 C18 I SING N N 29 MU7 C17 H1 SING N N 30 MU7 C16 H2 SING N N 31 MU7 C15 H3 SING N N 32 MU7 C14 H4 SING N N 33 MU7 N1 H5 SING N N 34 MU7 C11 H6 SING N N 35 MU7 C11 H7 SING N N 36 MU7 C10 H8 SING N N 37 MU7 C10 H9 SING N N 38 MU7 C19 H10 SING N N 39 MU7 C5 H11 SING N N 40 MU7 C5 H12 SING N N 41 MU7 C5 H13 SING N N 42 MU7 C3 H14 SING N N 43 MU7 C2 H15 SING N N 44 MU7 N H16 SING N N 45 MU7 C H17 SING N N 46 MU7 C H18 SING N N 47 MU7 C H19 SING N N 48 # # 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 MU7 SMILES ACDLabs 12.01 "Ic1ccccc1C(NCCC3=Cc2c(ccc(c2NC3=O)OC)OC)=O" MU7 InChI InChI 1.03 "InChI=1S/C20H19IN2O4/c1-26-16-7-8-17(27-2)18-14(16)11-12(19(24)23-18)9-10-22-20(25)13-5-3-4-6-15(13)21/h3-8,11H,9-10H2,1-2H3,(H,22,25)(H,23,24)" MU7 InChIKey InChI 1.03 RJARQBKOBDUFBP-UHFFFAOYSA-N MU7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I)C(=O)Nc12" MU7 SMILES CACTVS 3.385 "COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I)C(=O)Nc12" MU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c2c1C=C(C(=O)N2)CCNC(=O)c3ccccc3I)OC" MU7 SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(c2c1C=C(C(=O)N2)CCNC(=O)c3ccccc3I)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 MU7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide" MU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-(5,8-dimethoxy-2-oxidanylidene-1~{H}-quinolin-3-yl)ethyl]-2-iodanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MU7 "Create component" 2019-04-16 RCSB MU7 "Initial release" 2020-04-15 RCSB ##