data_AJ5 # _chem_comp.id AJ5 _chem_comp.name "3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-12 _chem_comp.pdbx_modified_date 2013-06-21 _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 370.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ5 _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 4J3L _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 AJ5 C4 C4 C 0 1 N N N 2.562 -10.402 -1.649 -6.330 1.019 -0.176 C4 AJ5 1 AJ5 C6 C6 C 0 1 N N N 2.415 -11.562 -3.831 -3.990 1.509 0.294 C6 AJ5 2 AJ5 C8 C8 C 0 1 Y N N 2.534 -11.587 -5.336 -2.562 1.131 0.303 C8 AJ5 3 AJ5 C10 C10 C 0 1 Y N N 3.408 -10.677 -7.397 -0.273 1.676 0.789 C10 AJ5 4 AJ5 C13 C13 C 0 1 Y N N 4.413 -11.828 -10.045 1.945 -1.178 0.890 C13 AJ5 5 AJ5 C15 C15 C 0 1 Y N N 3.808 -12.131 -12.377 4.227 -0.681 0.369 C15 AJ5 6 AJ5 C17 C17 C 0 1 N N N 5.560 -12.417 -14.308 6.102 -2.347 0.979 C17 AJ5 7 AJ5 C24 C24 C 0 1 Y N N 2.072 -11.961 -10.623 2.498 0.903 -0.217 C24 AJ5 8 AJ5 C1 C1 C 0 1 N N N 6.360 -10.335 -1.099 -7.816 -2.399 -0.311 C1 AJ5 9 AJ5 O2 O2 O 0 1 N N N 5.013 -10.752 -1.407 -7.072 -1.261 0.130 O2 AJ5 10 AJ5 C3 C3 C 0 1 N N N 3.917 -9.824 -1.174 -7.160 -0.134 -0.745 C3 AJ5 11 AJ5 N5 N5 N 0 1 N N N 2.608 -10.447 -3.113 -4.914 0.643 -0.168 N5 AJ5 12 AJ5 O7 O7 O 0 1 N N N 2.223 -12.619 -3.244 -4.332 2.602 0.703 O7 AJ5 13 AJ5 C9 C9 C 0 1 Y N N 3.268 -10.613 -6.017 -1.604 2.029 0.781 C9 AJ5 14 AJ5 C11 C11 C 0 1 Y N N 2.812 -11.694 -8.171 0.120 0.422 0.320 C11 AJ5 15 AJ5 C12 C12 C 0 1 Y N N 3.063 -11.785 -9.650 1.552 0.043 0.330 C12 AJ5 16 AJ5 C14 C14 C 0 1 Y N N 4.806 -11.970 -11.362 3.260 -1.538 0.911 C14 AJ5 17 AJ5 C16 C16 C 0 1 N N N 4.106 -12.339 -13.829 5.645 -1.040 0.384 C16 AJ5 18 AJ5 C18 C18 C 0 1 N N N 3.063 -12.523 -14.735 6.540 -0.172 -0.149 C18 AJ5 19 AJ5 C19 C19 C 0 1 N N N 1.726 -12.489 -14.236 6.102 1.049 -0.705 C19 AJ5 20 AJ5 O20 O20 O 0 1 N N N 0.746 -12.662 -14.981 6.923 1.815 -1.179 O20 AJ5 21 AJ5 N21 N21 N 0 1 N N N 1.479 -12.278 -12.911 4.801 1.389 -0.723 N21 AJ5 22 AJ5 C23 C23 C 0 1 Y N N 2.440 -12.110 -11.958 3.841 0.550 -0.197 C23 AJ5 23 AJ5 C25 C25 C 0 1 Y N N 2.058 -12.707 -7.476 -0.837 -0.478 -0.153 C25 AJ5 24 AJ5 CL CL CL 0 0 N N N 1.242 -14.072 -8.246 -0.347 -2.039 -0.735 CL AJ5 25 AJ5 C27 C27 C 0 1 Y N N 1.942 -12.635 -6.083 -2.169 -0.126 -0.162 C27 AJ5 26 AJ5 H1 H1 H 0 1 N N N 1.737 -9.755 -1.316 -6.467 1.905 -0.796 H1 AJ5 27 AJ5 H2 H2 H 0 1 N N N 2.420 -11.415 -1.244 -6.655 1.233 0.841 H2 AJ5 28 AJ5 H3 H3 H 0 1 N N N 3.995 -9.920 -7.896 0.467 2.371 1.159 H3 AJ5 29 AJ5 H4 H4 H 0 1 N N N 5.176 -11.746 -9.285 1.202 -1.838 1.313 H4 AJ5 30 AJ5 H5 H5 H 0 1 N N N 6.236 -12.247 -13.457 6.107 -3.116 0.207 H5 AJ5 31 AJ5 H6 H6 H 0 1 N N N 5.752 -13.412 -14.736 7.108 -2.231 1.383 H6 AJ5 32 AJ5 H7 H7 H 0 1 N N N 5.735 -11.648 -15.075 5.422 -2.640 1.779 H7 AJ5 33 AJ5 H8 H8 H 0 1 N N N 1.030 -11.981 -10.341 2.191 1.844 -0.649 H8 AJ5 34 AJ5 H9 H9 H 0 1 N N N 7.060 -11.151 -1.333 -7.698 -3.210 0.407 H9 AJ5 35 AJ5 H10 H10 H 0 1 N N N 6.616 -9.449 -1.699 -8.870 -2.135 -0.391 H10 AJ5 36 AJ5 H11 H11 H 0 1 N N N 6.431 -10.086 -0.030 -7.446 -2.719 -1.285 H11 AJ5 37 AJ5 H12 H12 H 0 1 N N N 4.118 -8.891 -1.722 -8.200 0.176 -0.834 H12 AJ5 38 AJ5 H13 H13 H 0 1 N N N 3.855 -9.610 -0.097 -6.776 -0.408 -1.728 H13 AJ5 39 AJ5 H14 H14 H 0 1 N N N 2.794 -9.596 -3.605 -4.641 -0.228 -0.494 H14 AJ5 40 AJ5 H15 H15 H 0 1 N N N 3.729 -9.806 -5.467 -1.908 2.999 1.144 H15 AJ5 41 AJ5 H16 H16 H 0 1 N N N 5.854 -11.960 -11.623 3.556 -2.481 1.345 H16 AJ5 42 AJ5 H17 H17 H 0 1 N N N 3.261 -12.687 -15.784 7.592 -0.415 -0.149 H17 AJ5 43 AJ5 H18 H18 H 0 1 N N N 0.524 -12.244 -12.617 4.534 2.236 -1.112 H18 AJ5 44 AJ5 H19 H19 H 0 1 N N N 1.385 -13.400 -5.563 -2.910 -0.822 -0.528 H19 AJ5 45 # 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 AJ5 O20 C19 DOUB N N 1 AJ5 C18 C19 SING N N 2 AJ5 C18 C16 DOUB N N 3 AJ5 C17 C16 SING N N 4 AJ5 C19 N21 SING N N 5 AJ5 C16 C15 SING N N 6 AJ5 N21 C23 SING N N 7 AJ5 C15 C23 DOUB Y N 8 AJ5 C15 C14 SING Y N 9 AJ5 C23 C24 SING Y N 10 AJ5 C14 C13 DOUB Y N 11 AJ5 C24 C12 DOUB Y N 12 AJ5 C13 C12 SING Y N 13 AJ5 C12 C11 SING N N 14 AJ5 CL C25 SING N N 15 AJ5 C11 C25 DOUB Y N 16 AJ5 C11 C10 SING Y N 17 AJ5 C25 C27 SING Y N 18 AJ5 C10 C9 DOUB Y N 19 AJ5 C27 C8 DOUB Y N 20 AJ5 C9 C8 SING Y N 21 AJ5 C8 C6 SING N N 22 AJ5 C6 O7 DOUB N N 23 AJ5 C6 N5 SING N N 24 AJ5 N5 C4 SING N N 25 AJ5 C4 C3 SING N N 26 AJ5 O2 C3 SING N N 27 AJ5 O2 C1 SING N N 28 AJ5 C4 H1 SING N N 29 AJ5 C4 H2 SING N N 30 AJ5 C10 H3 SING N N 31 AJ5 C13 H4 SING N N 32 AJ5 C17 H5 SING N N 33 AJ5 C17 H6 SING N N 34 AJ5 C17 H7 SING N N 35 AJ5 C24 H8 SING N N 36 AJ5 C1 H9 SING N N 37 AJ5 C1 H10 SING N N 38 AJ5 C1 H11 SING N N 39 AJ5 C3 H12 SING N N 40 AJ5 C3 H13 SING N N 41 AJ5 N5 H14 SING N N 42 AJ5 C9 H15 SING N N 43 AJ5 C14 H16 SING N N 44 AJ5 C18 H17 SING N N 45 AJ5 N21 H18 SING N N 46 AJ5 C27 H19 SING N N 47 # 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 AJ5 SMILES ACDLabs 12.01 "O=C(NCCOC)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3" AJ5 InChI InChI 1.03 "InChI=1S/C20H19ClN2O3/c1-12-9-19(24)23-18-11-13(3-5-15(12)18)16-6-4-14(10-17(16)21)20(25)22-7-8-26-2/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)" AJ5 InChIKey InChI 1.03 BENWFAKBOBCZKA-UHFFFAOYSA-N AJ5 SMILES_CANONICAL CACTVS 3.370 "COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C" AJ5 SMILES CACTVS 3.370 "COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C" AJ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC" AJ5 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC" # 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 AJ5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide" AJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-N-(2-methoxyethyl)-4-(4-methyl-2-oxidanylidene-1H-quinolin-7-yl)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 AJ5 "Create component" 2013-02-12 PDBJ AJ5 "Initial release" 2013-06-26 RCSB #