data_JOZ # _chem_comp.id JOZ _chem_comp.name "3,4-dihydroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 147.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOZ _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 3NUU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 JOZ C4 C4 C 0 1 Y N N -39.229 16.026 13.380 1.133 -1.407 -0.147 C4 JOZ 1 JOZ C5 C5 C 0 1 N N N -42.122 15.138 11.145 -0.690 1.877 0.337 C5 JOZ 2 JOZ C6 C6 C 0 1 N N N -42.130 13.692 11.575 -1.921 1.428 -0.448 C6 JOZ 3 JOZ C7 C7 C 0 1 Y N N -41.207 15.910 12.028 0.426 0.883 0.156 C7 JOZ 4 JOZ C8 C8 C 0 1 Y N N -40.085 15.318 12.566 0.115 -0.473 0.021 C8 JOZ 5 JOZ C1 C1 C 0 1 Y N N -40.612 17.950 13.136 2.750 0.359 -0.044 C1 JOZ 6 JOZ C2 C2 C 0 1 Y N N -39.493 17.347 13.669 2.448 -0.985 -0.178 C2 JOZ 7 JOZ C3 C3 C 0 1 Y N N -41.467 17.236 12.316 1.740 1.292 0.122 C3 JOZ 8 JOZ C9 C9 C 0 1 N N N -39.765 13.906 12.277 -1.304 -0.886 0.058 C9 JOZ 9 JOZ N10 N10 N 0 1 N N N -40.791 13.171 11.730 -2.262 0.042 -0.139 N10 JOZ 10 JOZ O11 O11 O 0 1 N N N -38.641 13.485 12.523 -1.603 -2.046 0.264 O11 JOZ 11 JOZ H4 H4 H 0 1 N N N -38.353 15.547 13.791 0.897 -2.457 -0.247 H4 JOZ 12 JOZ H5 H5 H 0 1 N N N -41.775 15.210 10.104 -0.367 2.854 -0.024 H5 JOZ 13 JOZ H5A H5A H 0 1 N N N -43.139 15.549 11.221 -0.942 1.949 1.395 H5A JOZ 14 JOZ H6 H6 H 0 1 N N N -42.653 13.614 12.540 -2.763 2.070 -0.191 H6 JOZ 15 JOZ H6A H6A H 0 1 N N N -42.653 13.099 10.810 -1.716 1.517 -1.515 H6A JOZ 16 JOZ H1 H1 H 0 1 N N N -40.822 18.985 13.360 3.780 0.682 -0.069 H1 JOZ 17 JOZ H2 H2 H 0 1 N N N -38.827 17.907 14.309 3.242 -1.705 -0.307 H2 JOZ 18 JOZ H3 H3 H 0 1 N N N -42.340 17.716 11.900 1.984 2.339 0.226 H3 JOZ 19 JOZ HN10 HN10 H 0 0 N N N -40.602 12.237 11.427 -3.195 -0.216 -0.075 HN10 JOZ 20 # 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 JOZ C4 C8 DOUB Y N 1 JOZ C4 C2 SING Y N 2 JOZ C5 C6 SING N N 3 JOZ C5 C7 SING N N 4 JOZ C6 N10 SING N N 5 JOZ C7 C8 SING Y N 6 JOZ C7 C3 DOUB Y N 7 JOZ C8 C9 SING N N 8 JOZ C1 C2 DOUB Y N 9 JOZ C1 C3 SING Y N 10 JOZ C9 N10 SING N N 11 JOZ C9 O11 DOUB N N 12 JOZ C4 H4 SING N N 13 JOZ C5 H5 SING N N 14 JOZ C5 H5A SING N N 15 JOZ C6 H6 SING N N 16 JOZ C6 H6A SING N N 17 JOZ C1 H1 SING N N 18 JOZ C2 H2 SING N N 19 JOZ C3 H3 SING N N 20 JOZ N10 HN10 SING N N 21 # 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 JOZ SMILES ACDLabs 12.01 "O=C2c1c(cccc1)CCN2" JOZ SMILES_CANONICAL CACTVS 3.370 O=C1NCCc2ccccc12 JOZ SMILES CACTVS 3.370 O=C1NCCc2ccccc12 JOZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CCNC2=O" JOZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CCNC2=O" JOZ InChI InChI 1.03 "InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)" JOZ InChIKey InChI 1.03 YWPMKTWUFVOFPL-UHFFFAOYSA-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 JOZ "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dihydroisoquinolin-1(2H)-one" JOZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 3,4-dihydro-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 JOZ "Create component" 2010-07-13 RCSB JOZ "Modify aromatic_flag" 2011-06-04 RCSB JOZ "Modify descriptor" 2011-06-04 RCSB #