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 
# 
