data_ISQ # _chem_comp.id ISQ _chem_comp.name ISOQUINOLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N" _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 129.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GDK _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 ISQ C1 C1 C 0 1 Y N N 39.439 -29.994 26.784 -1.367 0.000 1.230 C1 ISQ 1 ISQ N2 N2 N 0 1 Y N N 40.044 -30.990 27.498 -0.675 -0.000 2.345 N2 ISQ 2 ISQ C3 C3 C 0 1 Y N N 41.100 -31.707 27.025 0.649 -0.000 2.367 C3 ISQ 3 ISQ C4 C4 C 0 1 Y N N 41.586 -31.437 25.752 1.388 0.000 1.223 C4 ISQ 4 ISQ C4A C4A C 0 1 Y N N 41.026 -30.394 25.032 0.717 0.000 -0.013 C4A ISQ 5 ISQ C5 C5 C 0 1 Y N N 41.570 -29.999 23.820 1.402 0.000 -1.236 C5 ISQ 6 ISQ C6 C6 C 0 1 Y N N 40.975 -29.007 23.031 0.696 0.000 -2.400 C6 ISQ 7 ISQ C7 C7 C 0 1 Y N N 39.827 -28.405 23.506 -0.697 -0.000 -2.395 C7 ISQ 8 ISQ C8 C8 C 0 1 Y N N 39.303 -28.787 24.690 -1.396 0.000 -1.226 C8 ISQ 9 ISQ C8A C8A C 0 1 Y N N 39.905 -29.736 25.513 -0.702 0.000 -0.006 C8A ISQ 10 ISQ H1 H1 H 0 1 N N N 38.604 -29.418 27.218 -2.447 0.000 1.263 H1 ISQ 11 ISQ H3 H3 H 0 1 N N N 41.551 -32.488 27.658 1.158 -0.000 3.320 H3 ISQ 12 ISQ H4 H4 H 0 1 N N N 42.402 -32.040 25.320 2.467 0.000 1.263 H4 ISQ 13 ISQ H5 H5 H 0 1 N N N 42.498 -30.485 23.475 2.482 0.000 -1.254 H5 ISQ 14 ISQ H6 H6 H 0 1 N N N 41.400 -28.707 22.058 1.224 -0.004 -3.343 H6 ISQ 15 ISQ H7 H7 H 0 1 N N N 39.322 -27.609 22.932 -1.232 -0.000 -3.333 H7 ISQ 16 ISQ H8 H8 H 0 1 N N N 38.355 -28.310 24.993 -2.476 0.000 -1.238 H8 ISQ 17 # 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 ISQ C1 N2 DOUB Y N 1 ISQ C1 C8A SING Y N 2 ISQ C1 H1 SING N N 3 ISQ N2 C3 SING Y N 4 ISQ C3 C4 DOUB Y N 5 ISQ C3 H3 SING N N 6 ISQ C4 C4A SING Y N 7 ISQ C4 H4 SING N N 8 ISQ C4A C5 DOUB Y N 9 ISQ C4A C8A SING Y N 10 ISQ C5 C6 SING Y N 11 ISQ C5 H5 SING N N 12 ISQ C6 C7 DOUB Y N 13 ISQ C6 H6 SING N N 14 ISQ C7 C8 SING Y N 15 ISQ C7 H7 SING N N 16 ISQ C8 C8A DOUB Y N 17 ISQ C8 H8 SING N N 18 # 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 ISQ SMILES ACDLabs 10.04 "n2ccc1c(cccc1)c2" ISQ SMILES_CANONICAL CACTVS 3.341 c1ccc2cnccc2c1 ISQ SMILES CACTVS 3.341 c1ccc2cnccc2c1 ISQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cnccc2c1 ISQ SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2cnccc2c1 ISQ InChI InChI 1.03 "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" ISQ InChIKey InChI 1.03 AWJUIBRHMBBTKR-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 ISQ "SYSTEMATIC NAME" ACDLabs 10.04 isoquinoline ISQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 isoquinoline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ISQ "Create component" 1999-07-08 EBI ISQ "Modify descriptor" 2011-06-04 RCSB #