data_AJ7 # _chem_comp.id AJ7 _chem_comp.name "3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-22 _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 425.908 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ7 _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 4J22 _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 AJ7 C4 C4 C 0 1 N N N 7.570 10.410 -14.180 7.453 -1.220 0.957 C4 AJ7 1 AJ7 C8 C8 C 0 1 Y N N 6.805 10.641 -11.927 5.263 -0.603 0.290 C8 AJ7 2 AJ7 C10 C10 C 0 1 Y N N 6.135 10.875 -9.625 3.047 0.027 -0.388 C10 AJ7 3 AJ7 C13 C13 C 0 1 Y N N 5.171 10.159 -6.036 -0.165 -1.794 -1.080 C13 AJ7 4 AJ7 C15 C15 C 0 1 N N N 6.430 10.089 -3.887 -2.550 -1.158 -0.758 C15 AJ7 5 AJ7 C21 C21 C 0 1 N N N 3.605 10.492 1.031 -7.504 -0.762 0.886 C21 AJ7 6 AJ7 C22 C22 C 0 1 N N N 3.656 10.627 2.576 -8.990 -1.085 0.710 C22 AJ7 7 AJ7 C24 C24 C 0 1 N N N 6.033 10.020 2.201 -9.427 1.183 0.073 C24 AJ7 8 AJ7 C26 C26 C 0 1 Y N N 7.561 10.526 -6.092 -0.687 0.376 -0.147 C26 AJ7 9 AJ7 C1 C1 C 0 1 N N N 4.711 13.030 -14.202 7.740 2.206 -0.641 C1 AJ7 10 AJ7 C2 C2 C 0 1 N N N 5.730 11.968 -13.783 7.178 0.911 -0.113 C2 AJ7 11 AJ7 C3 C3 C 0 1 N N N 6.615 11.382 -14.699 7.988 -0.010 0.467 C3 AJ7 12 AJ7 O5 O5 O 0 1 N N N 8.366 9.852 -14.870 8.198 -2.031 1.479 O5 AJ7 13 AJ7 N6 N6 N 0 1 N N N 7.640 10.067 -12.885 6.140 -1.497 0.868 N6 AJ7 14 AJ7 C9 C9 C 0 1 Y N N 6.987 10.320 -10.585 3.908 -0.892 0.199 C9 AJ7 15 AJ7 C11 C11 C 0 1 Y N N 6.259 10.602 -8.163 1.600 -0.278 -0.486 C11 AJ7 16 AJ7 C12 C12 C 0 1 Y N N 5.113 10.313 -7.410 1.179 -1.508 -0.994 C12 AJ7 17 AJ7 C14 C14 C 0 1 Y N N 6.389 10.231 -5.370 -1.108 -0.853 -0.660 C14 AJ7 18 AJ7 O16 O16 O 0 1 N N N 7.397 10.540 -3.302 -2.917 -2.228 -1.204 O16 AJ7 19 AJ7 N17 N17 N 0 1 N N N 5.386 9.621 -3.183 -3.460 -0.251 -0.352 N17 AJ7 20 AJ7 C18 C18 C 0 1 N N N 5.390 9.559 -1.700 -4.891 -0.553 -0.449 C18 AJ7 21 AJ7 C19 C19 C 0 1 N N N 4.754 10.871 -1.174 -5.700 0.635 0.073 C19 AJ7 22 AJ7 N20 N20 N 0 1 N N N 4.786 11.082 0.305 -7.134 0.332 -0.024 N20 AJ7 23 AJ7 O23 O23 O 0 1 N N N 4.993 10.463 3.110 -9.760 0.097 0.943 O23 AJ7 24 AJ7 C25 C25 C 0 1 N N N 6.121 10.971 0.981 -7.945 1.528 0.243 C25 AJ7 25 AJ7 C27 C27 C 0 1 Y N N 7.520 10.703 -7.467 0.658 0.660 -0.056 C27 AJ7 26 AJ7 CL CL CL 0 0 N N N 9.028 11.064 -8.248 1.183 2.182 0.593 CL AJ7 27 AJ7 C29 C29 C 0 1 Y N N 5.179 11.841 -10.014 3.537 1.239 -0.888 C29 AJ7 28 AJ7 C30 C30 C 0 1 Y N N 4.990 12.210 -11.328 4.866 1.534 -0.804 C30 AJ7 29 AJ7 C31 C31 C 0 1 Y N N 5.824 11.610 -12.340 5.748 0.619 -0.215 C31 AJ7 30 AJ7 H1 H1 H 0 1 N N N 4.264 9.982 -5.477 -0.490 -2.744 -1.477 H1 AJ7 31 AJ7 H2 H2 H 0 1 N N N 2.696 10.998 0.673 -7.317 -0.457 1.916 H2 AJ7 32 AJ7 H3 H3 H 0 1 N N N 3.551 9.422 0.783 -6.909 -1.646 0.655 H3 AJ7 33 AJ7 H4 H4 H 0 1 N N N 3.286 11.625 2.854 -9.167 -1.441 -0.305 H4 AJ7 34 AJ7 H5 H5 H 0 1 N N N 3.004 9.859 3.018 -9.282 -1.856 1.423 H5 AJ7 35 AJ7 H6 H6 H 0 1 N N N 5.801 9.003 1.852 -9.617 0.892 -0.960 H6 AJ7 36 AJ7 H7 H7 H 0 1 N N N 6.998 10.016 2.728 -10.035 2.051 0.325 H7 AJ7 37 AJ7 H8 H8 H 0 1 N N N 8.502 10.615 -5.570 -1.416 1.104 0.178 H8 AJ7 38 AJ7 H9 H9 H 0 1 N N N 4.127 13.345 -13.325 7.719 2.959 0.148 H9 AJ7 39 AJ7 H10 H10 H 0 1 N N N 5.239 13.899 -14.622 8.767 2.050 -0.968 H10 AJ7 40 AJ7 H11 H11 H 0 1 N N N 4.035 12.610 -14.961 7.137 2.546 -1.483 H11 AJ7 41 AJ7 H12 H12 H 0 1 N N N 6.590 11.640 -15.747 9.047 0.184 0.553 H12 AJ7 42 AJ7 H13 H13 H 0 1 N N N 8.309 9.381 -12.599 5.805 -2.339 1.216 H13 AJ7 43 AJ7 H14 H14 H 0 1 N N N 7.779 9.648 -10.288 3.526 -1.826 0.583 H14 AJ7 44 AJ7 H15 H15 H 0 1 N N N 4.163 10.208 -7.913 1.908 -2.236 -1.318 H15 AJ7 45 AJ7 H16 H16 H 0 1 N N N 4.576 9.303 -3.676 -3.168 0.603 0.004 H16 AJ7 46 AJ7 H17 H17 H 0 1 N N N 4.802 8.694 -1.359 -5.152 -0.742 -1.490 H17 AJ7 47 AJ7 H18 H18 H 0 1 N N N 6.422 9.469 -1.331 -5.116 -1.437 0.148 H18 AJ7 48 AJ7 H19 H19 H 0 1 N N N 5.286 11.712 -1.643 -5.438 0.824 1.115 H19 AJ7 49 AJ7 H20 H20 H 0 1 N N N 3.701 10.882 -1.490 -5.474 1.519 -0.524 H20 AJ7 50 AJ7 H21 H21 H 0 1 N N N 6.857 10.575 0.266 -7.673 2.317 -0.459 H21 AJ7 51 AJ7 H22 H22 H 0 1 N N N 6.439 11.968 1.321 -7.766 1.870 1.263 H22 AJ7 52 AJ7 H23 H23 H 0 1 N N N 4.573 12.308 -9.252 2.859 1.946 -1.342 H23 AJ7 53 AJ7 H24 H24 H 0 1 N N N 4.233 12.933 -11.594 5.237 2.471 -1.192 H24 AJ7 54 # 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 AJ7 O5 C4 DOUB N N 1 AJ7 C3 C4 SING N N 2 AJ7 C3 C2 DOUB N N 3 AJ7 C1 C2 SING N N 4 AJ7 C4 N6 SING N N 5 AJ7 C2 C31 SING N N 6 AJ7 N6 C8 SING N N 7 AJ7 C31 C8 DOUB Y N 8 AJ7 C31 C30 SING Y N 9 AJ7 C8 C9 SING Y N 10 AJ7 C30 C29 DOUB Y N 11 AJ7 C9 C10 DOUB Y N 12 AJ7 C29 C10 SING Y N 13 AJ7 C10 C11 SING N N 14 AJ7 CL C27 SING N N 15 AJ7 C11 C27 DOUB Y N 16 AJ7 C11 C12 SING Y N 17 AJ7 C27 C26 SING Y N 18 AJ7 C12 C13 DOUB Y N 19 AJ7 C26 C14 DOUB Y N 20 AJ7 C13 C14 SING Y N 21 AJ7 C14 C15 SING N N 22 AJ7 C15 O16 DOUB N N 23 AJ7 C15 N17 SING N N 24 AJ7 N17 C18 SING N N 25 AJ7 C18 C19 SING N N 26 AJ7 C19 N20 SING N N 27 AJ7 N20 C25 SING N N 28 AJ7 N20 C21 SING N N 29 AJ7 C25 C24 SING N N 30 AJ7 C21 C22 SING N N 31 AJ7 C24 O23 SING N N 32 AJ7 C22 O23 SING N N 33 AJ7 C13 H1 SING N N 34 AJ7 C21 H2 SING N N 35 AJ7 C21 H3 SING N N 36 AJ7 C22 H4 SING N N 37 AJ7 C22 H5 SING N N 38 AJ7 C24 H6 SING N N 39 AJ7 C24 H7 SING N N 40 AJ7 C26 H8 SING N N 41 AJ7 C1 H9 SING N N 42 AJ7 C1 H10 SING N N 43 AJ7 C1 H11 SING N N 44 AJ7 C3 H12 SING N N 45 AJ7 N6 H13 SING N N 46 AJ7 C9 H14 SING N N 47 AJ7 C12 H15 SING N N 48 AJ7 N17 H16 SING N N 49 AJ7 C18 H17 SING N N 50 AJ7 C18 H18 SING N N 51 AJ7 C19 H19 SING N N 52 AJ7 C19 H20 SING N N 53 AJ7 C25 H21 SING N N 54 AJ7 C25 H22 SING N N 55 AJ7 C29 H23 SING N N 56 AJ7 C30 H24 SING N N 57 # 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 AJ7 SMILES ACDLabs 12.01 "O=C2C=C(c1ccc(cc1N2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4)C" AJ7 InChI InChI 1.03 "InChI=1S/C23H24ClN3O3/c1-15-12-22(28)26-21-14-16(2-4-18(15)21)19-5-3-17(13-20(19)24)23(29)25-6-7-27-8-10-30-11-9-27/h2-5,12-14H,6-11H2,1H3,(H,25,29)(H,26,28)" AJ7 InChIKey InChI 1.03 QJNFNCVAIRRBKM-UHFFFAOYSA-N AJ7 SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4" AJ7 SMILES CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4" AJ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4" AJ7 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4" # 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 AJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide" AJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-4-(4-methyl-2-oxidanylidene-1H-quinolin-7-yl)-N-(2-morpholin-4-ylethyl)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 AJ7 "Create component" 2013-02-22 PDBJ AJ7 "Initial release" 2013-06-26 RCSB #