data_EQ7 # _chem_comp.id EQ7 _chem_comp.name "8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 Cl3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-25 _chem_comp.pdbx_modified_date 2019-06-07 _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 468.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQ7 _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 6C8C _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 EQ7 C10 C1 C 0 1 N N N 0.486 -15.308 -10.386 0.775 2.386 0.288 C10 EQ7 1 EQ7 C13 C2 C 0 1 N N N -1.050 -15.769 -8.463 1.369 4.745 -0.192 C13 EQ7 2 EQ7 C15 C3 C 0 1 N N N -0.050 -15.196 -7.457 0.413 4.815 -1.385 C15 EQ7 3 EQ7 C20 C4 C 0 1 Y N N 4.714 -15.844 -11.240 -2.340 0.126 0.397 C20 EQ7 4 EQ7 C21 C5 C 0 1 Y N N 5.489 -16.974 -11.439 -2.164 -0.920 -0.499 C21 EQ7 5 EQ7 C22 C6 C 0 1 Y N N 6.827 -16.870 -11.800 -3.245 -1.418 -1.199 C22 EQ7 6 EQ7 C26 C7 C 0 1 Y N N 5.268 -14.601 -11.482 -3.605 0.666 0.591 C26 EQ7 7 EQ7 C02 C8 C 0 1 Y N N 2.610 -20.454 -12.269 1.460 -3.188 0.497 C02 EQ7 8 EQ7 C03 C9 C 0 1 Y N N 1.836 -21.588 -12.495 2.604 -3.786 0.011 C03 EQ7 9 EQ7 C04 C10 C 0 1 Y N N 0.445 -21.483 -12.270 3.680 -3.018 -0.411 C04 EQ7 10 EQ7 C05 C11 C 0 1 Y N N -0.158 -20.295 -11.826 3.618 -1.643 -0.351 C05 EQ7 11 EQ7 C06 C12 C 0 1 Y N N 0.627 -19.144 -11.596 2.467 -1.025 0.138 C06 EQ7 12 EQ7 C07 C13 C 0 1 N N N 0.037 -17.820 -11.117 2.362 0.446 0.213 C07 EQ7 13 EQ7 C09 C14 C 0 1 N N N 0.946 -16.672 -10.902 1.026 1.007 0.463 C09 EQ7 14 EQ7 C12 C15 C 0 1 N N N -0.909 -15.075 -9.819 1.908 3.320 -0.053 C12 EQ7 15 EQ7 C14 C16 C 0 1 N N N -2.469 -15.544 -7.946 2.534 5.712 -0.415 C14 EQ7 16 EQ7 C16 C17 C 0 1 N N N 2.394 -16.871 -11.147 0.005 0.137 0.878 C16 EQ7 17 EQ7 C18 C18 C 0 1 Y N N 2.006 -19.284 -11.825 1.378 -1.800 0.567 C18 EQ7 18 EQ7 C23 C19 C 0 1 Y N N 7.353 -15.604 -11.992 -4.504 -0.875 -1.008 C23 EQ7 19 EQ7 C25 C20 C 0 1 Y N N 6.590 -14.481 -11.840 -4.684 0.163 -0.112 C25 EQ7 20 EQ7 N17 N1 N 0 1 N N N 2.917 -18.125 -11.597 0.240 -1.186 1.057 N17 EQ7 21 EQ7 N19 N2 N 0 1 N N N 3.305 -15.779 -10.930 -1.245 0.633 1.108 N19 EQ7 22 EQ7 N28 N3 N 0 1 N N N -1.592 -20.297 -11.619 4.767 -0.826 -0.801 N28 EQ7 23 EQ7 O08 O1 O 0 1 N N N -1.127 -17.714 -10.931 3.339 1.162 0.076 O08 EQ7 24 EQ7 O11 O2 O 0 1 N N N 1.251 -14.402 -10.347 -0.353 2.818 0.408 O11 EQ7 25 EQ7 O29 O3 O 0 1 N N N -2.031 -20.768 -10.641 4.582 0.144 -1.516 O29 EQ7 26 EQ7 O30 O4 O 0 1 N N N -2.306 -19.843 -12.439 5.897 -1.123 -0.458 O30 EQ7 27 EQ7 CL01 CL1 CL 0 0 N N N 4.358 -20.480 -12.550 0.121 -4.165 1.014 CL01 EQ7 28 EQ7 CL24 CL2 CL 0 0 N N N 9.041 -15.379 -12.470 -5.861 -1.504 -1.890 CL24 EQ7 29 EQ7 CL27 CL3 CL 0 0 N N N 4.292 -13.147 -11.296 -3.832 1.969 1.716 CL27 EQ7 30 EQ7 H1 H1 H 0 1 N N N -0.870 -16.848 -8.584 0.835 5.023 0.717 H1 EQ7 31 EQ7 H2 H2 H 0 1 N N N -0.168 -15.708 -6.490 0.946 4.538 -2.295 H2 EQ7 32 EQ7 H3 H3 H 0 1 N N N 0.973 -15.348 -7.830 -0.417 4.126 -1.226 H3 EQ7 33 EQ7 H4 H4 H 0 1 N N N -0.237 -14.120 -7.327 0.029 5.830 -1.485 H4 EQ7 34 EQ7 H5 H5 H 0 1 N N N 5.047 -17.951 -11.312 -1.181 -1.344 -0.649 H5 EQ7 35 EQ7 H6 H6 H 0 1 N N N 7.439 -17.751 -11.927 -3.108 -2.231 -1.896 H6 EQ7 36 EQ7 H7 H7 H 0 1 N N N 2.281 -22.513 -12.830 2.663 -4.863 -0.042 H7 EQ7 37 EQ7 H8 H8 H 0 1 N N N -0.177 -22.348 -12.446 4.569 -3.500 -0.788 H8 EQ7 38 EQ7 H10 H10 H 0 1 N N N -1.075 -13.995 -9.693 2.655 3.290 0.740 H10 EQ7 39 EQ7 H11 H11 H 0 1 N N N -1.657 -15.482 -10.515 2.363 3.011 -0.994 H11 EQ7 40 EQ7 H12 H12 H 0 1 N N N -2.587 -16.038 -6.970 2.150 6.727 -0.515 H12 EQ7 41 EQ7 H13 H13 H 0 1 N N N -2.652 -14.465 -7.835 3.214 5.662 0.434 H13 EQ7 42 EQ7 H14 H14 H 0 1 N N N -3.191 -15.967 -8.660 3.067 5.434 -1.325 H14 EQ7 43 EQ7 H15 H15 H 0 1 N N N 7.023 -13.505 -12.000 -5.668 0.585 0.035 H15 EQ7 44 EQ7 H16 H16 H 0 1 N N N 2.944 -14.930 -10.544 -1.376 1.336 1.763 H16 EQ7 45 EQ7 H9 H9 H 0 1 N N N 3.899 -18.225 -11.759 -0.409 -1.717 1.542 H9 EQ7 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 EQ7 CL01 C02 SING N N 1 EQ7 C03 C04 SING Y N 2 EQ7 C03 C02 DOUB Y N 3 EQ7 CL24 C23 SING N N 4 EQ7 O30 N28 DOUB N N 5 EQ7 C04 C05 DOUB Y N 6 EQ7 C02 C18 SING Y N 7 EQ7 C23 C25 DOUB Y N 8 EQ7 C23 C22 SING Y N 9 EQ7 C25 C26 SING Y N 10 EQ7 C05 N28 SING N N 11 EQ7 C05 C06 SING Y N 12 EQ7 C18 N17 SING N N 13 EQ7 C18 C06 DOUB Y N 14 EQ7 C22 C21 DOUB Y N 15 EQ7 N28 O29 DOUB N N 16 EQ7 N17 C16 SING N N 17 EQ7 C06 C07 SING N N 18 EQ7 C26 CL27 SING N N 19 EQ7 C26 C20 DOUB Y N 20 EQ7 C21 C20 SING Y N 21 EQ7 C20 N19 SING N N 22 EQ7 C16 N19 SING N N 23 EQ7 C16 C09 DOUB N N 24 EQ7 C07 O08 DOUB N N 25 EQ7 C07 C09 SING N N 26 EQ7 C09 C10 SING N N 27 EQ7 C10 O11 DOUB N N 28 EQ7 C10 C12 SING N N 29 EQ7 C12 C13 SING N N 30 EQ7 C13 C14 SING N N 31 EQ7 C13 C15 SING N N 32 EQ7 C13 H1 SING N N 33 EQ7 C15 H2 SING N N 34 EQ7 C15 H3 SING N N 35 EQ7 C15 H4 SING N N 36 EQ7 C21 H5 SING N N 37 EQ7 C22 H6 SING N N 38 EQ7 C03 H7 SING N N 39 EQ7 C04 H8 SING N N 40 EQ7 C12 H10 SING N N 41 EQ7 C12 H11 SING N N 42 EQ7 C14 H12 SING N N 43 EQ7 C14 H13 SING N N 44 EQ7 C14 H14 SING N N 45 EQ7 C25 H15 SING N N 46 EQ7 N19 H16 SING N N 47 EQ7 N17 H9 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 EQ7 SMILES ACDLabs 12.01 "C(=O)(CC(C)C)C=2C(c1c(ccc(c1NC=2Nc3ccc(cc3Cl)Cl)Cl)N(=O)=O)=O" EQ7 InChI InChI 1.03 "InChI=1S/C20H16Cl3N3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)" EQ7 InChIKey InChI 1.03 LRTXIQCBQIKIOH-UHFFFAOYSA-N EQ7 SMILES_CANONICAL CACTVS 3.385 "CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O" EQ7 SMILES CACTVS 3.385 "CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O" EQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O)Cl)Nc3ccc(cc3Cl)Cl" EQ7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O)Cl)Nc3ccc(cc3Cl)Cl" # # 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 EQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one" EQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-chloranyl-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitro-1~{H}-quinolin-4-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 EQ7 "Create component" 2018-01-25 RCSB EQ7 "Other modification" 2018-01-29 RCSB EQ7 "Initial release" 2019-06-12 RCSB ##