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 
# 
