data_5NN # _chem_comp.id 5NN _chem_comp.name 5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 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 236.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NN _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 4UVZ _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 5NN CAN CAN C 0 1 Y N N -9.692 -43.129 19.546 -3.099 -1.048 -0.001 CAN 5NN 1 5NN CAR CAR C 0 1 Y N N -9.291 -43.116 20.879 -4.453 -0.784 -0.000 CAR 5NN 2 5NN CAQ CAQ C 0 1 Y N N -8.110 -42.541 21.277 -4.906 0.524 0.000 CAQ 5NN 3 5NN CAP CAP C 0 1 Y N N -7.299 -42.002 20.309 -4.006 1.574 -0.000 CAP 5NN 4 5NN CAO CAO C 0 1 Y N N -7.682 -42.011 18.981 -2.649 1.324 -0.001 CAO 5NN 5 5NN CAL CAL C 0 1 Y N N -8.920 -42.512 18.571 -2.185 0.008 -0.001 CAL 5NN 6 5NN CAI CAI C 0 1 N N N -9.203 -42.576 17.198 -0.733 -0.268 -0.001 CAI 5NN 7 5NN CAH CAH C 0 1 N N N -10.113 -43.494 16.650 0.132 0.776 -0.001 CAH 5NN 8 5NN CAE CAE C 0 1 Y N N -10.296 -43.610 15.252 1.528 0.539 -0.001 CAE 5NN 9 5NN CAD CAD C 0 1 Y N N -11.205 -44.529 14.702 2.454 1.596 0.000 CAD 5NN 10 5NN NAM NAM N 0 1 N N N -12.015 -45.258 15.499 2.012 2.918 0.001 NAM 5NN 11 5NN CAC CAC C 0 1 Y N N -11.326 -44.631 13.318 3.808 1.314 0.000 CAC 5NN 12 5NN CAB CAB C 0 1 Y N N -10.508 -43.872 12.471 4.258 0.000 0.000 CAB 5NN 13 5NN CAA CAA C 0 1 Y N N -9.601 -42.960 13.019 3.367 -1.050 -0.001 CAA 5NN 14 5NN CAF CAF C 0 1 Y N N -9.496 -42.845 14.393 1.995 -0.795 -0.001 CAF 5NN 15 5NN CAG CAG C 0 1 N N N -8.587 -41.903 14.948 1.010 -1.883 -0.001 CAG 5NN 16 5NN OAK OAK O 0 1 N N N -7.923 -41.125 14.233 1.372 -3.046 -0.001 OAK 5NN 17 5NN NAJ NAJ N 0 1 N N N -8.442 -41.788 16.307 -0.303 -1.574 0.005 NAJ 5NN 18 5NN HAN HAN H 0 1 N N N -10.611 -43.623 19.268 -2.747 -2.069 0.003 HAN 5NN 19 5NN HAR HAR H 0 1 N N N -9.928 -43.572 21.622 -5.161 -1.599 -0.001 HAR 5NN 20 5NN HAQ HAQ H 0 1 N N N -7.827 -42.513 22.319 -5.967 0.725 0.001 HAQ 5NN 21 5NN HAP HAP H 0 1 N N N -6.351 -41.566 20.588 -4.366 2.593 0.000 HAP 5NN 22 5NN HAO HAO H 0 1 N N N -7.004 -41.619 18.238 -1.947 2.145 -0.002 HAO 5NN 23 5NN HAH HAH H 0 1 N N N -10.687 -44.126 17.311 -0.243 1.788 -0.001 HAH 5NN 24 5NN HAJ HAJ H 0 1 N N N -7.783 -41.132 16.675 -0.959 -2.289 0.009 HAJ 5NN 25 5NN HAM1 HAM1 H 0 0 N N N -12.589 -45.853 14.937 1.061 3.112 0.001 HAM1 5NN 26 5NN HAM2 HAM2 H 0 0 N N N -11.461 -45.816 16.116 2.655 3.645 0.001 HAM2 5NN 27 5NN HAC HAC H 0 1 N N N -12.058 -45.302 12.894 4.523 2.123 0.001 HAC 5NN 28 5NN HAB HAB H 0 1 N N N -10.578 -43.991 11.400 5.319 -0.200 0.001 HAB 5NN 29 5NN HAA HAA H 0 1 N N N -8.987 -42.350 12.374 3.729 -2.068 -0.002 HAA 5NN 30 # 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 5NN CAN CAR SING Y N 1 5NN CAN CAL DOUB Y N 2 5NN CAR CAQ DOUB Y N 3 5NN CAQ CAP SING Y N 4 5NN CAP CAO DOUB Y N 5 5NN CAO CAL SING Y N 6 5NN CAL CAI SING N N 7 5NN CAI CAH DOUB N N 8 5NN CAI NAJ SING N N 9 5NN CAH CAE SING N N 10 5NN CAE CAD SING Y N 11 5NN CAE CAF DOUB Y N 12 5NN CAD NAM SING N N 13 5NN CAD CAC DOUB Y N 14 5NN CAC CAB SING Y N 15 5NN CAB CAA DOUB Y N 16 5NN CAA CAF SING Y N 17 5NN CAF CAG SING N N 18 5NN CAG OAK DOUB N N 19 5NN CAG NAJ SING N N 20 5NN CAN HAN SING N N 21 5NN CAR HAR SING N N 22 5NN CAQ HAQ SING N N 23 5NN CAP HAP SING N N 24 5NN CAO HAO SING N N 25 5NN CAH HAH SING N N 26 5NN NAJ HAJ SING N N 27 5NN NAM HAM1 SING N N 28 5NN NAM HAM2 SING N N 29 5NN CAC HAC SING N N 30 5NN CAB HAB SING N N 31 5NN CAA HAA SING N N 32 # 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 5NN SMILES ACDLabs 12.01 "O=C2c3cccc(c3C=C(c1ccccc1)N2)N" 5NN InChI InChI 1.03 "InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)" 5NN InChIKey InChI 1.03 RGSDXZQBZQATQJ-UHFFFAOYSA-N 5NN SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2C(=O)NC(=Cc12)c3ccccc3" 5NN SMILES CACTVS 3.385 "Nc1cccc2C(=O)NC(=Cc12)c3ccccc3" 5NN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2" 5NN SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2" # 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 5NN "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-3-phenylisoquinolin-1(2H)-one" 5NN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-azanyl-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 5NN "Create component" 2014-08-08 EBI 5NN "Initial release" 2015-07-29 RCSB #