data_32X # _chem_comp.id 32X _chem_comp.name "5-aminoisoquinolin-1(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-02 _chem_comp.pdbx_modified_date 2014-10-10 _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 160.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32X _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 4PNQ _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 32X C10 C1 C 0 1 N N N 23.973 -7.272 35.588 1.771 1.846 0.000 C10 32X 1 32X C11 C2 C 0 1 N N N 24.646 -8.180 34.814 0.258 1.862 0.000 C11 32X 2 32X C12 C3 C 0 1 Y N N 24.148 -9.540 34.666 -0.446 0.526 0.000 C12 32X 3 32X N01 N1 N 0 1 N N N 25.929 -10.173 33.063 -2.612 1.576 -0.000 N01 32X 4 32X C02 C4 C 0 1 Y N N 24.783 -10.509 33.800 -1.821 0.424 0.000 C02 32X 5 32X C03 C5 C 0 1 Y N N 24.198 -11.808 33.652 -2.416 -0.836 -0.000 C03 32X 6 32X C04 C6 C 0 1 Y N N 23.003 -12.155 34.345 -1.632 -1.975 -0.000 C04 32X 7 32X C05 C7 C 0 1 Y N N 22.399 -11.240 35.231 -0.255 -1.879 0.001 C05 32X 8 32X C06 C8 C 0 1 Y N N 22.994 -9.947 35.406 0.351 -0.623 0.000 C06 32X 9 32X C07 C9 C 0 1 N N N 22.323 -8.980 36.304 1.819 -0.477 0.000 C07 32X 10 32X O08 O1 O 0 1 N N N 21.359 -9.208 37.017 2.512 -1.476 -0.001 O08 32X 11 32X N09 N2 N 0 1 N N N 22.864 -7.679 36.366 2.411 0.726 0.000 N09 32X 12 32X H1 H1 H 0 1 N N N 24.291 -6.240 35.604 2.318 2.778 -0.004 H1 32X 13 32X H2 H2 H 0 1 N N N 25.660 -8.260 35.232 -0.071 2.414 0.881 H2 32X 14 32X H3 H3 H 0 1 N N N 24.700 -7.752 33.802 -0.072 2.414 -0.880 H3 32X 15 32X H4 H4 H 0 1 N N N 26.205 -9.237 33.283 -2.195 2.451 -0.000 H4 32X 16 32X H5 H5 H 0 1 N N N 26.671 -10.802 33.295 -3.579 1.500 -0.001 H5 32X 17 32X H6 H6 H 0 1 N N N 24.669 -12.534 33.006 -3.492 -0.923 -0.001 H6 32X 18 32X H7 H7 H 0 1 N N N 22.556 -13.126 34.191 -2.101 -2.948 -0.000 H7 32X 19 32X H8 H8 H 0 1 N N N 21.502 -11.509 35.770 0.351 -2.773 0.002 H8 32X 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 32X N01 C02 SING N N 1 32X C03 C02 DOUB Y N 2 32X C03 C04 SING Y N 3 32X C02 C12 SING Y N 4 32X C04 C05 DOUB Y N 5 32X C12 C11 SING N N 6 32X C12 C06 DOUB Y N 7 32X C11 C10 SING N N 8 32X C05 C06 SING Y N 9 32X C06 C07 SING N N 10 32X C10 N09 DOUB N N 11 32X C07 N09 SING N N 12 32X C07 O08 DOUB N N 13 32X C10 H1 SING N N 14 32X C11 H2 SING N N 15 32X C11 H3 SING N N 16 32X N01 H4 SING N N 17 32X N01 H5 SING N N 18 32X C03 H6 SING N N 19 32X C04 H7 SING N N 20 32X C05 H8 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 32X SMILES ACDLabs 12.01 O=C2N=CCc1c2cccc1N 32X InChI InChI 1.03 "InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3,5H,4,10H2" 32X InChIKey InChI 1.03 UMWAQUVIYVQOLI-UHFFFAOYSA-N 32X SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2C(=O)N=CCc12" 32X SMILES CACTVS 3.385 "Nc1cccc2C(=O)N=CCc12" 32X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CC=NC2=O" 32X SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CC=NC2=O" # 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 32X "SYSTEMATIC NAME" ACDLabs 12.01 "5-aminoisoquinolin-1(4H)-one" 32X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-azanyl-4H-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 32X "Create component" 2014-06-02 RCSB 32X "Modify descriptor" 2014-09-05 RCSB 32X "Initial release" 2014-10-15 RCSB #