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 #