data_3Z8 # _chem_comp.id 3Z8 _chem_comp.name "7-chloro-3,4-dihydroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-03-20 _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 181.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Z8 _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 4X8T _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 3Z8 C12 C1 C 0 1 N N N 10.977 31.515 29.409 -2.171 1.602 0.264 C12 3Z8 1 3Z8 C1 C2 C 0 1 N N N 9.817 34.106 30.203 -1.693 -1.195 0.075 C1 3Z8 2 3Z8 C2 C3 C 0 1 Y N N 9.999 33.772 28.779 -0.531 -0.281 0.075 C2 3Z8 3 3Z8 N3 N1 N 0 1 N N N 10.034 33.102 31.074 -2.917 -0.700 -0.197 N3 3Z8 4 3Z8 C4 C4 C 0 1 Y N N 10.516 32.524 28.385 -0.757 1.095 0.166 C4 3Z8 5 3Z8 C5 C5 C 0 1 Y N N 9.519 34.663 27.809 0.770 -0.768 -0.015 C5 3Z8 6 3Z8 O6 O1 O 0 1 N N N 9.425 35.205 30.582 -1.547 -2.377 0.317 O6 3Z8 7 3Z8 C7 C6 C 0 1 Y N N 10.557 32.215 27.028 0.309 1.967 0.166 C7 3Z8 8 3Z8 C8 C7 C 0 1 Y N N 9.537 34.294 26.479 1.832 0.117 -0.015 C8 3Z8 9 3Z8 C9 C8 C 0 1 N N N 10.262 31.704 30.726 -3.103 0.706 -0.548 C9 3Z8 10 3Z8 C10 C9 C 0 1 Y N N 10.087 33.099 26.073 1.602 1.479 0.075 C10 3Z8 11 3Z8 CL CL1 CL 0 0 N N N 8.701 35.287 25.314 3.457 -0.481 -0.127 CL 3Z8 12 3Z8 H19 H1 H 0 1 N N N 10.772 30.502 29.032 -2.486 1.599 1.308 H19 3Z8 13 3Z8 H20 H2 H 0 1 N N N 12.059 31.635 29.568 -2.218 2.619 -0.124 H20 3Z8 14 3Z8 H13 H3 H 0 1 N N N 10.039 33.336 32.046 -3.688 -1.287 -0.158 H13 3Z8 15 3Z8 H14 H4 H 0 1 N N N 9.138 35.631 28.100 0.948 -1.831 -0.086 H14 3Z8 16 3Z8 H15 H5 H 0 1 N N N 10.964 31.265 26.714 0.137 3.031 0.236 H15 3Z8 17 3Z8 H17 H6 H 0 1 N N N 9.287 31.197 30.668 -4.136 0.990 -0.350 H17 3Z8 18 3Z8 H16 H7 H 0 1 N N N 10.868 31.243 31.520 -2.893 0.840 -1.609 H16 3Z8 19 3Z8 H18 H8 H 0 1 N N N 10.151 32.855 25.023 2.435 2.165 0.074 H18 3Z8 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 3Z8 CL C8 SING N N 1 3Z8 C10 C8 DOUB Y N 2 3Z8 C10 C7 SING Y N 3 3Z8 C8 C5 SING Y N 4 3Z8 C7 C4 DOUB Y N 5 3Z8 C5 C2 DOUB Y N 6 3Z8 C4 C2 SING Y N 7 3Z8 C4 C12 SING N N 8 3Z8 C2 C1 SING N N 9 3Z8 C12 C9 SING N N 10 3Z8 C1 O6 DOUB N N 11 3Z8 C1 N3 SING N N 12 3Z8 C9 N3 SING N N 13 3Z8 C12 H19 SING N N 14 3Z8 C12 H20 SING N N 15 3Z8 N3 H13 SING N N 16 3Z8 C5 H14 SING N N 17 3Z8 C7 H15 SING N N 18 3Z8 C9 H17 SING N N 19 3Z8 C9 H16 SING N N 20 3Z8 C10 H18 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 3Z8 SMILES ACDLabs 12.01 "Clc2ccc1c(C(=O)NCC1)c2" 3Z8 InChI InChI 1.03 "InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)" 3Z8 InChIKey InChI 1.03 NMZRTRAYSHQMPR-UHFFFAOYSA-N 3Z8 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2CCNC(=O)c2c1" 3Z8 SMILES CACTVS 3.385 "Clc1ccc2CCNC(=O)c2c1" 3Z8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)C(=O)NCC2" 3Z8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)C(=O)NCC2" # 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 3Z8 "SYSTEMATIC NAME" ACDLabs 12.01 "7-chloro-3,4-dihydroisoquinolin-1(2H)-one" 3Z8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 7-chloranyl-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 3Z8 "Create component" 2014-12-11 RCSB 3Z8 "Initial release" 2015-03-25 RCSB #