data_AJ6 # _chem_comp.id AJ6 _chem_comp.name "7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-22 _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 284.740 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ6 _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 4J21 _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 AJ6 C4 C4 C 0 1 N N N -12.460 1.853 14.204 4.128 1.332 -0.485 C4 AJ6 1 AJ6 C8 C8 C 0 1 Y N N -12.100 2.545 11.947 1.885 0.676 -0.091 C8 AJ6 2 AJ6 C10 C10 C 0 1 Y N N -11.777 3.211 9.634 -0.387 0.001 0.302 C10 AJ6 3 AJ6 C13 C13 C 0 1 Y N N -10.229 3.163 6.177 -3.672 1.761 0.780 C13 AJ6 4 AJ6 C17 C17 C 0 1 Y N N -12.525 2.080 7.454 -2.721 -0.601 -0.333 C17 AJ6 5 AJ6 C20 C20 C 0 1 Y N N -11.901 4.909 11.370 1.387 -1.533 0.803 C20 AJ6 6 AJ6 C21 C21 C 0 1 Y N N -12.088 3.930 12.375 2.321 -0.581 0.374 C21 AJ6 7 AJ6 C1 C1 C 0 1 N N N -12.327 5.748 14.347 4.266 -2.198 0.893 C1 AJ6 8 AJ6 C2 C2 C 0 1 N N N -12.283 4.277 13.812 3.755 -0.867 0.403 C2 AJ6 9 AJ6 C3 C3 C 0 1 N N N -12.458 3.235 14.673 4.616 0.089 -0.029 C3 AJ6 10 AJ6 O5 O5 O 0 1 N N N -12.653 0.923 15.008 4.919 2.176 -0.869 O5 AJ6 11 AJ6 N6 N6 N 0 1 N N N -12.292 1.553 12.883 2.813 1.606 -0.512 N6 AJ6 12 AJ6 C9 C9 C 0 1 Y N N -11.929 2.208 10.607 0.527 0.959 -0.124 C9 AJ6 13 AJ6 C11 C11 C 0 1 Y N N -11.582 2.886 8.180 -1.838 0.299 0.264 C11 AJ6 14 AJ6 C12 C12 C 0 1 Y N N -10.441 3.403 7.519 -2.323 1.481 0.825 C12 AJ6 15 AJ6 C14 C14 C 0 1 Y N N -11.164 2.404 5.483 -4.550 0.864 0.180 C14 AJ6 16 AJ6 N15 N15 N 0 1 N N N -10.963 2.165 4.127 -5.914 1.151 0.136 N15 AJ6 17 AJ6 C16 C16 C 0 1 Y N N -12.298 1.858 6.104 -4.070 -0.316 -0.375 C16 AJ6 18 AJ6 CL CL CL 0 0 N N N -13.979 1.408 8.185 -2.122 -2.073 -1.032 CL AJ6 19 AJ6 C19 C19 C 0 1 Y N N -11.729 4.547 10.044 0.056 -1.244 0.762 C19 AJ6 20 AJ6 H1 H1 H 0 1 N N N -9.356 3.556 5.677 -4.048 2.675 1.214 H1 AJ6 21 AJ6 H2 H2 H 0 1 N N N -11.892 5.954 11.641 1.721 -2.496 1.159 H2 AJ6 22 AJ6 H3 H3 H 0 1 N N N -12.481 5.738 15.436 4.334 -2.891 0.054 H3 AJ6 23 AJ6 H4 H4 H 0 1 N N N -11.376 6.251 14.115 5.252 -2.067 1.337 H4 AJ6 24 AJ6 H5 H5 H 0 1 N N N -13.155 6.289 13.865 3.580 -2.597 1.640 H5 AJ6 25 AJ6 H6 H6 H 0 1 N N N -12.598 3.436 15.725 5.679 -0.102 -0.024 H6 AJ6 26 AJ6 H7 H7 H 0 1 N N N -12.309 0.597 12.590 2.511 2.471 -0.831 H7 AJ6 27 AJ6 H8 H8 H 0 1 N N N -11.913 1.169 10.313 0.182 1.919 -0.478 H8 AJ6 28 AJ6 H9 H9 H 0 1 N N N -9.727 3.994 8.073 -1.643 2.176 1.294 H9 AJ6 29 AJ6 H10 H10 H 0 1 N N N -10.121 2.615 3.830 -6.528 0.526 -0.283 H10 AJ6 30 AJ6 H11 H11 H 0 1 N N N -10.888 1.180 3.970 -6.250 1.974 0.523 H11 AJ6 31 AJ6 H12 H12 H 0 1 N N N -12.994 1.265 5.530 -4.754 -1.011 -0.840 H12 AJ6 32 AJ6 H13 H13 H 0 1 N N N -11.553 5.317 9.307 -0.663 -1.981 1.091 H13 AJ6 33 # 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 AJ6 N15 C14 SING N N 1 AJ6 C14 C16 DOUB Y N 2 AJ6 C14 C13 SING Y N 3 AJ6 C16 C17 SING Y N 4 AJ6 C13 C12 DOUB Y N 5 AJ6 C17 C11 DOUB Y N 6 AJ6 C17 CL SING N N 7 AJ6 C12 C11 SING Y N 8 AJ6 C11 C10 SING N N 9 AJ6 C10 C19 DOUB Y N 10 AJ6 C10 C9 SING Y N 11 AJ6 C19 C20 SING Y N 12 AJ6 C9 C8 DOUB Y N 13 AJ6 C20 C21 DOUB Y N 14 AJ6 C8 C21 SING Y N 15 AJ6 C8 N6 SING N N 16 AJ6 C21 C2 SING N N 17 AJ6 N6 C4 SING N N 18 AJ6 C2 C1 SING N N 19 AJ6 C2 C3 DOUB N N 20 AJ6 C4 C3 SING N N 21 AJ6 C4 O5 DOUB N N 22 AJ6 C13 H1 SING N N 23 AJ6 C20 H2 SING N N 24 AJ6 C1 H3 SING N N 25 AJ6 C1 H4 SING N N 26 AJ6 C1 H5 SING N N 27 AJ6 C3 H6 SING N N 28 AJ6 N6 H7 SING N N 29 AJ6 C9 H8 SING N N 30 AJ6 C12 H9 SING N N 31 AJ6 N15 H10 SING N N 32 AJ6 N15 H11 SING N N 33 AJ6 C16 H12 SING N N 34 AJ6 C19 H13 SING N N 35 # 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 AJ6 SMILES ACDLabs 12.01 "Clc3cc(N)ccc3c1ccc2c(c1)NC(=O)C=C2C" AJ6 InChI InChI 1.03 "InChI=1S/C16H13ClN2O/c1-9-6-16(20)19-15-7-10(2-4-12(9)15)13-5-3-11(18)8-14(13)17/h2-8H,18H2,1H3,(H,19,20)" AJ6 InChIKey InChI 1.03 IQDLYUBWYUECEE-UHFFFAOYSA-N AJ6 SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl" AJ6 SMILES CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl" AJ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N" AJ6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N" # 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 AJ6 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one" AJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(4-azanyl-2-chloranyl-phenyl)-4-methyl-1H-quinolin-2-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 AJ6 "Create component" 2013-02-22 PDBJ AJ6 "Initial release" 2013-06-26 RCSB #