data_LJY # _chem_comp.id LJY _chem_comp.name "4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-27 _chem_comp.pdbx_modified_date 2019-06-21 _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 339.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJY _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 6O2Y _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 LJY C1 C1 C 0 1 N N N -16.164 -4.354 32.688 4.984 -1.515 -2.761 C1 LJY 1 LJY C2 C2 C 0 1 Y N N -16.390 -5.562 34.851 4.813 -0.613 -0.569 C2 LJY 2 LJY C3 C3 C 0 1 Y N N -16.565 -6.792 35.480 5.359 -0.222 0.663 C3 LJY 3 LJY C4 C4 C 0 1 Y N N -16.857 -6.873 36.841 4.530 0.325 1.648 C4 LJY 4 LJY C5 C5 C 0 1 Y N N -16.979 -5.716 37.592 3.194 0.478 1.411 C5 LJY 5 LJY C6 C6 C 0 1 Y N N -16.795 -4.469 36.977 2.648 0.092 0.189 C6 LJY 6 LJY CL CL1 CL 0 0 N N N -24.362 -4.880 36.591 -6.605 -2.151 0.415 CL LJY 7 LJY C15 C7 C 0 1 Y N N -23.127 -4.745 37.878 -5.442 -0.906 0.081 C15 LJY 8 LJY C14 C8 C 0 1 Y N N -23.462 -5.100 39.188 -5.816 0.202 -0.669 C14 LJY 9 LJY C13 C9 C 0 1 Y N N -22.513 -5.003 40.214 -4.909 1.202 -0.946 C13 LJY 10 LJY C16 C10 C 0 1 Y N N -21.845 -4.285 37.583 -4.168 -1.022 0.562 C16 LJY 11 LJY C10 C11 C 0 1 Y N N -20.901 -4.191 38.610 -3.231 -0.019 0.293 C10 LJY 12 LJY C11 C12 C 0 1 Y N N -21.230 -4.549 39.921 -3.605 1.102 -0.471 C11 LJY 13 LJY N2 N1 N 0 1 N N N -20.310 -4.452 40.900 -2.678 2.089 -0.733 N2 LJY 14 LJY C12 C13 C 0 1 N N N -19.054 -4.013 40.648 -1.419 1.994 -0.271 C12 LJY 15 LJY O2 O1 O 0 1 N N N -18.245 -3.937 41.593 -0.625 2.885 -0.523 O2 LJY 16 LJY C9 C14 C 0 1 N N N -19.620 -3.731 38.336 -1.858 -0.111 0.793 C9 LJY 17 LJY C8 C15 C 0 1 N N N -18.668 -3.630 39.364 -0.993 0.891 0.499 C8 LJY 18 LJY C7 C16 C 0 1 N N N -17.241 -3.145 39.110 0.427 0.826 0.998 C7 LJY 19 LJY N1 N2 N 0 1 N N N -16.911 -3.207 37.694 1.284 0.252 -0.042 N1 LJY 20 LJY C17 C17 C 0 1 Y N N -16.508 -4.395 35.618 3.458 -0.453 -0.799 C17 LJY 21 LJY O1 O2 O 0 1 N N N -16.102 -5.531 33.504 5.611 -1.140 -1.532 O1 LJY 22 LJY C18 C18 C 0 1 N N N -16.460 -7.888 34.837 6.760 -0.384 0.912 C18 LJY 23 LJY N3 N3 N 0 1 N N N -16.365 -8.886 34.278 7.872 -0.512 1.109 N3 LJY 24 LJY H1 H1 H 0 1 N N N -15.886 -4.609 31.655 5.732 -1.921 -3.441 H1 LJY 25 LJY H2 H2 H 0 1 N N N -17.187 -3.951 32.704 4.223 -2.270 -2.565 H2 LJY 26 LJY H3 H3 H 0 1 N N N -15.466 -3.599 33.080 4.518 -0.639 -3.213 H3 LJY 27 LJY H4 H4 H 0 1 N N N -16.988 -7.837 37.309 4.947 0.627 2.597 H4 LJY 28 LJY H5 H5 H 0 1 N N N -17.214 -5.773 38.644 2.558 0.901 2.174 H5 LJY 29 LJY H6 H6 H 0 1 N N N -24.459 -5.451 39.411 -6.828 0.280 -1.039 H6 LJY 30 LJY H7 H7 H 0 1 N N N -22.775 -5.278 41.225 -5.209 2.059 -1.530 H7 LJY 31 LJY H8 H8 H 0 1 N N N -21.584 -4.005 36.573 -3.886 -1.885 1.148 H8 LJY 32 LJY H9 H9 H 0 1 N N N -20.560 -4.710 41.833 -2.937 2.861 -1.260 H9 LJY 33 LJY H10 H10 H 0 1 N N N -19.354 -3.450 37.328 -1.541 -0.959 1.382 H10 LJY 34 LJY H11 H11 H 0 1 N N N -16.540 -3.781 39.670 0.773 1.831 1.240 H11 LJY 35 LJY H12 H12 H 0 1 N N N -17.148 -2.105 39.455 0.471 0.202 1.890 H12 LJY 36 LJY H13 H13 H 0 1 N N N -16.029 -2.747 37.593 0.902 -0.016 -0.892 H13 LJY 37 LJY H14 H14 H 0 1 N N N -16.375 -3.431 35.150 3.031 -0.752 -1.745 H14 LJY 38 # # 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 LJY C1 O1 SING N N 1 LJY O1 C2 SING N N 2 LJY N3 C18 TRIP N N 3 LJY C18 C3 SING N N 4 LJY C2 C3 DOUB Y N 5 LJY C2 C17 SING Y N 6 LJY C3 C4 SING Y N 7 LJY C17 C6 DOUB Y N 8 LJY CL C15 SING N N 9 LJY C4 C5 DOUB Y N 10 LJY C6 C5 SING Y N 11 LJY C6 N1 SING N N 12 LJY C16 C15 DOUB Y N 13 LJY C16 C10 SING Y N 14 LJY N1 C7 SING N N 15 LJY C15 C14 SING Y N 16 LJY C9 C10 SING N N 17 LJY C9 C8 DOUB N N 18 LJY C10 C11 DOUB Y N 19 LJY C7 C8 SING N N 20 LJY C14 C13 DOUB Y N 21 LJY C8 C12 SING N N 22 LJY C11 C13 SING Y N 23 LJY C11 N2 SING N N 24 LJY C12 N2 SING N N 25 LJY C12 O2 DOUB N N 26 LJY C1 H1 SING N N 27 LJY C1 H2 SING N N 28 LJY C1 H3 SING N N 29 LJY C4 H4 SING N N 30 LJY C5 H5 SING N N 31 LJY C14 H6 SING N N 32 LJY C13 H7 SING N N 33 LJY C16 H8 SING N N 34 LJY N2 H9 SING N N 35 LJY C9 H10 SING N N 36 LJY C7 H11 SING N N 37 LJY C7 H12 SING N N 38 LJY N1 H13 SING N N 39 LJY C17 H14 SING N N 40 # # 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 LJY SMILES ACDLabs 12.01 "COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N" LJY InChI InChI 1.03 "InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)" LJY InChIKey InChI 1.03 DHTDEOJRSYUVPD-UHFFFAOYSA-N LJY SMILES_CANONICAL CACTVS 3.385 "COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N" LJY SMILES CACTVS 3.385 "COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N" LJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl" LJY SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)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 LJY "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile" LJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(6-chloranyl-2-oxidanylidene-1~{H}-quinolin-3-yl)methylamino]-2-methoxy-benzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJY "Create component" 2019-02-27 RCSB LJY "Initial release" 2019-06-26 RCSB ##