data_DHQ # _chem_comp.id DHQ _chem_comp.name "3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 161.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1PAX _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 DHQ C1 C1 C 0 1 N N N 43.013 23.714 20.848 ? ? ? C1 DHQ 1 DHQ O O O 0 1 N N N 44.227 23.677 21.070 ? ? ? O DHQ 2 DHQ N2 N2 N 0 1 N N N 42.491 24.297 19.732 ? ? ? N2 DHQ 3 DHQ C3 C3 C 0 1 N N N 41.051 24.317 19.521 ? ? ? C3 DHQ 4 DHQ C4 C4 C 0 1 N N N 40.395 22.995 20.004 ? ? ? C4 DHQ 5 DHQ C4A C4A C 0 1 Y N N 40.787 22.739 21.468 ? ? ? C4A DHQ 6 DHQ C5 C5 C 0 1 Y N N 39.910 22.145 22.402 ? ? ? C5 DHQ 7 DHQ C6 C6 C 0 1 Y N N 40.355 21.947 23.714 ? ? ? C6 DHQ 8 DHQ C7 C7 C 0 1 Y N N 41.646 22.334 24.108 ? ? ? C7 DHQ 9 DHQ C8 C8 C 0 1 Y N N 42.521 22.903 23.189 ? ? ? C8 DHQ 10 DHQ C8A C8A C 0 1 Y N N 42.094 23.109 21.868 ? ? ? C8A DHQ 11 DHQ C9 C9 C 0 1 N N N 38.480 21.713 22.014 ? ? ? C9 DHQ 12 DHQ HN2 HN2 H 0 1 N N N 43.156 24.705 19.075 ? ? ? HN2 DHQ 13 DHQ H31 1H3 H 0 1 N N N 40.578 25.207 19.998 ? ? ? H31 DHQ 14 DHQ H32 2H3 H 0 1 N N N 40.795 24.537 18.458 ? ? ? H32 DHQ 15 DHQ H41 1H4 H 0 1 N N N 39.289 22.992 19.855 ? ? ? H41 DHQ 16 DHQ H42 2H4 H 0 1 N N N 40.644 22.132 19.342 ? ? ? H42 DHQ 17 DHQ H6 H6 H 0 1 N N N 39.678 21.479 24.448 ? ? ? H6 DHQ 18 DHQ H7 H7 H 0 1 N N N 41.976 22.189 25.150 ? ? ? H7 DHQ 19 DHQ H8 H8 H 0 1 N N N 43.539 23.186 23.503 ? ? ? H8 DHQ 20 DHQ H91 1H9 H 0 1 N N N 37.787 21.244 22.751 ? ? ? H91 DHQ 21 DHQ H92 2H9 H 0 1 N N N 37.963 22.598 21.576 ? ? ? H92 DHQ 22 DHQ H93 3H9 H 0 1 N N N 38.556 21.030 21.135 ? ? ? H93 DHQ 23 # # 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 DHQ C1 O DOUB N N 1 DHQ C1 N2 SING N N 2 DHQ C1 C8A SING N N 3 DHQ N2 C3 SING N N 4 DHQ N2 HN2 SING N N 5 DHQ C3 C4 SING N N 6 DHQ C3 H31 SING N N 7 DHQ C3 H32 SING N N 8 DHQ C4 C4A SING N N 9 DHQ C4 H41 SING N N 10 DHQ C4 H42 SING N N 11 DHQ C4A C5 DOUB Y N 12 DHQ C4A C8A SING Y N 13 DHQ C5 C6 SING Y N 14 DHQ C5 C9 SING N N 15 DHQ C6 C7 DOUB Y N 16 DHQ C6 H6 SING N N 17 DHQ C7 C8 SING Y N 18 DHQ C7 H7 SING N N 19 DHQ C8 C8A DOUB Y N 20 DHQ C8 H8 SING N N 21 DHQ C9 H91 SING N N 22 DHQ C9 H92 SING N N 23 DHQ C9 H93 SING N N 24 # # 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 DHQ SMILES ACDLabs 10.04 "O=C2c1cccc(c1CCN2)C" DHQ SMILES_CANONICAL CACTVS 3.341 "Cc1cccc2C(=O)NCCc12" DHQ SMILES CACTVS 3.341 "Cc1cccc2C(=O)NCCc12" DHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1CCNC2=O DHQ SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1CCNC2=O DHQ InChI InChI 1.03 "InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)" DHQ InChIKey InChI 1.03 RLLZPXDJYADIEU-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 DHQ "SYSTEMATIC NAME" ACDLabs 10.04 "5-methyl-3,4-dihydroisoquinolin-1(2H)-one" DHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methyl-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 DHQ "Create component" 1999-07-08 EBI DHQ "Modify descriptor" 2011-06-04 RCSB ##