data_4L2 # _chem_comp.id 4L2 _chem_comp.name "1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-05 _chem_comp.pdbx_modified_date 2015-05-15 _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 270.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L2 _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 4Z6H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4L2 OAC O1 O 0 1 N N N 113.239 141.042 7.573 2.366 -0.236 1.979 OAC 4L2 1 4L2 CAM C1 C 0 1 N N N 112.746 141.286 6.469 2.986 -0.036 0.955 CAM 4L2 2 4L2 CAK C2 C 0 1 N N N 112.885 142.613 5.936 4.443 0.312 1.062 CAK 4L2 3 4L2 CAI C3 C 0 1 N N N 111.686 142.990 5.012 5.130 0.097 -0.288 CAI 4L2 4 4L2 CAJ C4 C 0 1 N N N 111.806 141.948 3.855 4.290 0.780 -1.374 CAJ 4L2 5 4L2 CAL C5 C 0 1 N N N 111.473 140.561 4.420 2.963 0.032 -1.510 CAL 4L2 6 4L2 NAS N1 N 0 1 N N N 112.095 140.297 5.771 2.337 -0.141 -0.206 NAS 4L2 7 4L2 CAO C6 C 0 1 Y N N 111.840 139.014 6.216 0.971 -0.426 -0.168 CAO 4L2 8 4L2 CAH C7 C 0 1 Y N N 110.536 138.742 6.660 0.055 0.611 -0.104 CAH 4L2 9 4L2 CAR C8 C 0 1 Y N N 110.102 137.486 7.108 -1.304 0.327 -0.068 CAR 4L2 10 4L2 NAT N2 N 0 1 N N N 108.816 137.306 7.529 -2.238 1.340 -0.004 NAT 4L2 11 4L2 CAB C9 C 0 1 N N N 107.771 138.397 7.598 -1.790 2.735 0.025 CAB 4L2 12 4L2 CAP C10 C 0 1 N N N 108.436 136.077 7.930 -3.553 1.066 0.032 CAP 4L2 13 4L2 OAD O2 O 0 1 N N N 107.291 135.917 8.279 -4.351 1.986 0.088 OAD 4L2 14 4L2 CAG C11 C 0 1 N N N 109.342 134.993 7.921 -4.034 -0.259 0.007 CAG 4L2 15 4L2 CAN C12 C 0 1 N N N 110.655 135.143 7.516 -3.166 -1.301 -0.055 CAN 4L2 16 4L2 CAA C13 C 0 1 N N N 111.576 134.041 7.541 -3.669 -2.721 -0.083 CAA 4L2 17 4L2 CAQ C14 C 0 1 Y N N 111.055 136.431 7.105 -1.733 -1.015 -0.095 CAQ 4L2 18 4L2 CAF C15 C 0 1 Y N N 112.374 136.682 6.648 -0.791 -2.049 -0.159 CAF 4L2 19 4L2 CAE C16 C 0 1 Y N N 112.767 137.959 6.195 0.540 -1.752 -0.201 CAE 4L2 20 4L2 H1 H1 H 0 1 N N N 113.816 142.668 5.353 4.545 1.356 1.359 H1 4L2 21 4L2 H2 H2 H 0 1 N N N 112.932 143.329 6.770 4.912 -0.325 1.812 H2 4L2 22 4L2 H3 H3 H 0 1 N N N 111.785 144.018 4.633 6.128 0.535 -0.266 H3 4L2 23 4L2 H4 H4 H 0 1 N N N 110.728 142.886 5.542 5.203 -0.970 -0.498 H4 4L2 24 4L2 H5 H5 H 0 1 N N N 112.831 141.951 3.456 4.099 1.814 -1.087 H5 4L2 25 4L2 H6 H6 H 0 1 N N N 111.099 142.202 3.051 4.823 0.755 -2.324 H6 4L2 26 4L2 H7 H7 H 0 1 N N N 110.380 140.477 4.517 2.296 0.597 -2.161 H7 4L2 27 4L2 H8 H8 H 0 1 N N N 111.838 139.800 3.714 3.146 -0.948 -1.951 H8 4L2 28 4L2 H9 H9 H 0 1 N N N 109.822 139.552 6.656 0.395 1.636 -0.083 H9 4L2 29 4L2 H10 H10 H 0 1 N N N 106.825 137.977 7.971 -1.714 3.113 -0.995 H10 4L2 30 4L2 H11 H11 H 0 1 N N N 108.114 139.190 8.279 -2.508 3.336 0.583 H11 4L2 31 4L2 H12 H12 H 0 1 N N N 107.614 138.818 6.594 -0.814 2.793 0.507 H12 4L2 32 4L2 H13 H13 H 0 1 N N N 108.999 134.020 8.240 -5.097 -0.446 0.037 H13 4L2 33 4L2 H14 H14 H 0 1 N N N 111.057 133.137 7.891 -4.759 -2.722 -0.046 H14 4L2 34 4L2 H15 H15 H 0 1 N N N 111.969 133.869 6.528 -3.336 -3.207 -1.000 H15 4L2 35 4L2 H16 H16 H 0 1 N N N 112.407 134.274 8.223 -3.276 -3.263 0.778 H16 4L2 36 4L2 H17 H17 H 0 1 N N N 113.094 135.877 6.647 -1.117 -3.078 -0.181 H17 4L2 37 4L2 H18 H18 H 0 1 N N N 113.772 138.124 5.835 1.265 -2.551 -0.255 H18 4L2 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 4L2 CAJ CAL SING N N 1 4L2 CAJ CAI SING N N 2 4L2 CAL NAS SING N N 3 4L2 CAI CAK SING N N 4 4L2 NAS CAO SING N N 5 4L2 NAS CAM SING N N 6 4L2 CAK CAM SING N N 7 4L2 CAE CAO DOUB Y N 8 4L2 CAE CAF SING Y N 9 4L2 CAO CAH SING Y N 10 4L2 CAM OAC DOUB N N 11 4L2 CAF CAQ DOUB Y N 12 4L2 CAH CAR DOUB Y N 13 4L2 CAQ CAR SING Y N 14 4L2 CAQ CAN SING N N 15 4L2 CAR NAT SING N N 16 4L2 CAN CAA SING N N 17 4L2 CAN CAG DOUB N N 18 4L2 NAT CAB SING N N 19 4L2 NAT CAP SING N N 20 4L2 CAG CAP SING N N 21 4L2 CAP OAD DOUB N N 22 4L2 CAK H1 SING N N 23 4L2 CAK H2 SING N N 24 4L2 CAI H3 SING N N 25 4L2 CAI H4 SING N N 26 4L2 CAJ H5 SING N N 27 4L2 CAJ H6 SING N N 28 4L2 CAL H7 SING N N 29 4L2 CAL H8 SING N N 30 4L2 CAH H9 SING N N 31 4L2 CAB H10 SING N N 32 4L2 CAB H11 SING N N 33 4L2 CAB H12 SING N N 34 4L2 CAG H13 SING N N 35 4L2 CAA H14 SING N N 36 4L2 CAA H15 SING N N 37 4L2 CAA H16 SING N N 38 4L2 CAF H17 SING N N 39 4L2 CAE H18 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 4L2 SMILES ACDLabs 12.01 "O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3" 4L2 InChI InChI 1.03 "InChI=1S/C16H18N2O2/c1-11-9-16(20)17(2)14-10-12(6-7-13(11)14)18-8-4-3-5-15(18)19/h6-7,9-10H,3-5,8H2,1-2H3" 4L2 InChIKey InChI 1.03 TVJZEYRKRPKMHK-UHFFFAOYSA-N 4L2 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=O" 4L2 SMILES CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=O" 4L2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=CC(=O)N(c2c1ccc(c2)N3CCCCC3=O)C" 4L2 SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC(=O)N(c2c1ccc(c2)N3CCCCC3=O)C" # 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 4L2 "SYSTEMATIC NAME" ACDLabs 12.01 "1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one" 4L2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,4-dimethyl-7-(2-oxidanylidenepiperidin-1-yl)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 4L2 "Create component" 2015-04-05 EBI 4L2 "Initial release" 2015-05-20 RCSB #