data_NYJ
# 
_chem_comp.id                                    NYJ 
_chem_comp.name                                  "4,5-dimethyl-3-phenylisoquinolin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-08 
_chem_comp.pdbx_modified_date                    2015-07-24 
_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                        249.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYJ 
_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        4UVW 
_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 
NYJ CAI  CAI  C 0 1 N N N -58.319 -43.521 17.886 -0.567 2.020  0.154  CAI  NYJ 1  
NYJ CAH  CAH  C 0 1 N N N -57.669 -42.749 16.912 0.124  0.683  0.053  CAH  NYJ 2  
NYJ CAG  CAG  C 0 1 Y N N -57.894 -42.938 15.519 1.568  0.493  0.044  CAG  NYJ 3  
NYJ CAB  CAB  C 0 1 Y N N -58.805 -43.888 14.952 2.535  1.494  0.127  CAB  NYJ 4  
NYJ CAA  CAA  C 0 1 N N N -59.641 -44.784 15.690 2.238  2.968  0.242  CAA  NYJ 5  
NYJ CAC  CAC  C 0 1 Y N N -58.939 -44.006 13.571 3.873  1.173  0.108  CAC  NYJ 6  
NYJ CAD  CAD  C 0 1 Y N N -58.200 -43.219 12.714 4.311  -0.135 0.006  CAD  NYJ 7  
NYJ CAE  CAE  C 0 1 Y N N -57.311 -42.279 13.234 3.391  -1.152 -0.078 CAE  NYJ 8  
NYJ CAF  CAF  C 0 1 Y N N -57.157 -42.116 14.613 2.027  -0.854 -0.060 CAF  NYJ 9  
NYJ CAL  CAL  C 0 1 N N N -56.244 -41.142 15.082 1.058  -1.953 -0.150 CAL  NYJ 10 
NYJ OAM  OAM  O 0 1 N N N -55.602 -40.398 14.336 1.448  -3.105 -0.240 OAM  NYJ 11 
NYJ NAK  NAK  N 0 1 N N N -56.055 -40.985 16.440 -0.258 -1.683 -0.132 NAK  NYJ 12 
NYJ CAJ  CAJ  C 0 1 N N N -56.744 -41.780 17.363 -0.710 -0.396 -0.034 CAJ  NYJ 13 
NYJ CAN  CAN  C 0 1 Y N N -56.444 -41.485 18.695 -2.168 -0.147 -0.019 CAN  NYJ 14 
NYJ CAO  CAO  C 0 1 Y N N -57.425 -41.188 19.634 -2.743 0.708  -0.960 CAO  NYJ 15 
NYJ CAP  CAP  C 0 1 Y N N -57.064 -40.858 20.944 -4.103 0.935  -0.941 CAP  NYJ 16 
NYJ CAQ  CAQ  C 0 1 Y N N -55.731 -40.814 21.318 -4.897 0.318  0.009  CAQ  NYJ 17 
NYJ CAR  CAR  C 0 1 Y N N -54.752 -41.104 20.377 -4.334 -0.531 0.945  CAR  NYJ 18 
NYJ CAS  CAS  C 0 1 Y N N -55.114 -41.433 19.083 -2.975 -0.772 0.933  CAS  NYJ 19 
NYJ HAI1 HAI1 H 0 0 N N N -57.993 -43.201 18.886 -0.644 2.465  -0.838 HAI1 NYJ 20 
NYJ HAI2 HAI2 H 0 0 N N N -59.407 -43.386 17.795 -1.566 1.882  0.569  HAI2 NYJ 21 
NYJ HAI3 HAI3 H 0 0 N N N -58.068 -44.582 17.741 0.009  2.679  0.803  HAI3 NYJ 22 
NYJ HAA1 HAA1 H 0 0 N N N -60.608 -44.301 15.892 2.054  3.221  1.287  HAA1 NYJ 23 
NYJ HAA2 HAA2 H 0 0 N N N -59.804 -45.700 15.103 3.090  3.540  -0.125 HAA2 NYJ 24 
NYJ HAA3 HAA3 H 0 0 N N N -59.153 -45.040 16.642 1.356  3.209  -0.351 HAA3 NYJ 25 
NYJ HAC  HAC  H 0 1 N N N -59.634 -44.726 13.165 4.595  1.976  0.174  HAC  NYJ 26 
NYJ HAD  HAD  H 0 1 N N N -58.309 -43.330 11.645 5.366  -0.357 -0.006 HAD  NYJ 27 
NYJ HAE  HAE  H 0 1 N N N -56.732 -41.666 12.559 3.720  -2.179 -0.158 HAE  NYJ 28 
NYJ HAK  HAK  H 0 1 N N N -55.415 -40.291 16.770 -0.894 -2.411 -0.190 HAK  NYJ 29 
NYJ HAO  HAO  H 0 1 N N N -58.467 -41.212 19.351 -2.124 1.191  -1.702 HAO  NYJ 30 
NYJ HAS  HAS  H 0 1 N N N -54.344 -41.654 18.359 -2.537 -1.439 1.661  HAS  NYJ 31 
NYJ HAP  HAP  H 0 1 N N N -57.831 -40.635 21.671 -4.549 1.597  -1.669 HAP  NYJ 32 
NYJ HAQ  HAQ  H 0 1 N N N -55.456 -40.557 22.330 -5.962 0.499  0.020  HAQ  NYJ 33 
NYJ HAR  HAR  H 0 1 N N N -53.709 -41.073 20.655 -4.959 -1.010 1.684  HAR  NYJ 34 
# 
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 
NYJ CAI CAH  SING N N 1  
NYJ CAH CAG  SING N N 2  
NYJ CAH CAJ  DOUB N N 3  
NYJ CAG CAB  SING Y N 4  
NYJ CAG CAF  DOUB Y N 5  
NYJ CAB CAA  SING N N 6  
NYJ CAB CAC  DOUB Y N 7  
NYJ CAC CAD  SING Y N 8  
NYJ CAD CAE  DOUB Y N 9  
NYJ CAE CAF  SING Y N 10 
NYJ CAF CAL  SING N N 11 
NYJ CAL OAM  DOUB N N 12 
NYJ CAL NAK  SING N N 13 
NYJ NAK CAJ  SING N N 14 
NYJ CAJ CAN  SING N N 15 
NYJ CAN CAO  SING Y N 16 
NYJ CAN CAS  DOUB Y N 17 
NYJ CAO CAP  DOUB Y N 18 
NYJ CAP CAQ  SING Y N 19 
NYJ CAQ CAR  DOUB Y N 20 
NYJ CAR CAS  SING Y N 21 
NYJ CAI HAI1 SING N N 22 
NYJ CAI HAI2 SING N N 23 
NYJ CAI HAI3 SING N N 24 
NYJ CAA HAA1 SING N N 25 
NYJ CAA HAA2 SING N N 26 
NYJ CAA HAA3 SING N N 27 
NYJ CAC HAC  SING N N 28 
NYJ CAD HAD  SING N N 29 
NYJ CAE HAE  SING N N 30 
NYJ NAK HAK  SING N N 31 
NYJ CAO HAO  SING N N 32 
NYJ CAS HAS  SING N N 33 
NYJ CAP HAP  SING N N 34 
NYJ CAQ HAQ  SING N N 35 
NYJ CAR HAR  SING N N 36 
# 
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 
NYJ SMILES           ACDLabs              12.01 "O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C"                                                                  
NYJ InChI            InChI                1.03  "InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)" 
NYJ InChIKey         InChI                1.03  GRSACGLQNOTJPL-UHFFFAOYSA-N                                                                          
NYJ SMILES_CANONICAL CACTVS               3.385 "Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3"                                                                  
NYJ SMILES           CACTVS               3.385 "Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3"                                                                  
NYJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C"                                                                    
NYJ SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C(=C(NC2=O)c3ccccc3)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 
NYJ "SYSTEMATIC NAME" ACDLabs              12.01 "4,5-dimethyl-3-phenylisoquinolin-1(2H)-one" 
NYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4,5-dimethyl-3-phenyl-2H-isoquinolin-1-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 
NYJ "Create component" 2014-08-08 EBI  
NYJ "Initial release"  2015-07-29 RCSB 
# 
