data_2GQ # _chem_comp.id 2GQ _chem_comp.name "3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-16 _chem_comp.pdbx_modified_date 2013-12-13 _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 214.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GQ _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 4N7M _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 2GQ O O O 0 1 N N N -23.991 -28.527 4.664 1.456 -2.738 -0.061 O 2GQ 1 2GQ C8 C8 C 0 1 N N N -25.184 -28.602 4.978 1.036 -1.595 -0.021 C8 2GQ 2 2GQ C3 C3 C 0 1 Y N N -25.672 -28.874 6.346 1.963 -0.461 -0.016 C3 2GQ 3 2GQ C2 C2 C 0 1 Y N N -24.765 -29.123 7.385 3.347 -0.640 -0.057 C2 2GQ 4 2GQ C1 C1 C 0 1 Y N N -25.213 -29.318 8.684 4.169 0.451 -0.050 C1 2GQ 5 2GQ N N N 0 1 N N N -26.164 -28.378 4.037 -0.291 -1.353 0.015 N 2GQ 6 2GQ C7 C7 C 0 1 N N N -27.489 -28.394 4.353 -0.784 -0.077 0.061 C7 2GQ 7 2GQ C6 C6 C 0 1 N N N -27.991 -28.621 5.579 0.023 1.011 0.073 C6 2GQ 8 2GQ C4 C4 C 0 1 Y N N -27.060 -28.860 6.639 1.429 0.849 0.032 C4 2GQ 9 2GQ C5 C5 C 0 1 Y N N -27.487 -29.060 7.963 2.297 1.947 0.038 C5 2GQ 10 2GQ C C C 0 1 Y N N -26.567 -29.284 8.970 3.646 1.738 -0.002 C 2GQ 11 2GQ N1 N1 N 0 1 N N N -28.308 -28.187 3.386 -2.153 0.108 0.095 N1 2GQ 12 2GQ C12 C12 C 0 1 N N N -29.758 -28.195 3.503 -3.163 -0.961 0.087 C12 2GQ 13 2GQ C11 C11 C 0 1 N N N -30.224 -28.064 2.083 -4.549 -0.282 0.109 C11 2GQ 14 2GQ C10 C10 C 0 1 N N N -29.113 -28.560 1.349 -4.249 1.137 -0.444 C10 2GQ 15 2GQ C9 C9 C 0 1 N N N -27.921 -28.015 2.026 -2.843 1.410 0.152 C9 2GQ 16 2GQ H1 H1 H 0 1 N N N -23.707 -29.164 7.173 3.765 -1.635 -0.093 H1 2GQ 17 2GQ H2 H2 H 0 1 N N N -24.501 -29.497 9.476 5.240 0.312 -0.081 H2 2GQ 18 2GQ H3 H3 H 0 1 N N N -29.056 -28.623 5.757 -0.406 2.001 0.109 H3 2GQ 19 2GQ H5 H5 H 0 1 N N N -28.542 -29.039 8.195 1.903 2.951 0.075 H5 2GQ 20 2GQ H6 H6 H 0 1 N N N -26.906 -29.433 9.984 4.316 2.586 0.002 H6 2GQ 21 2GQ H7 H7 H 0 1 N N N -30.108 -27.348 4.112 -3.059 -1.562 -0.816 H7 2GQ 22 2GQ H8 H8 H 0 1 N N N -30.112 -29.137 3.948 -3.042 -1.591 0.968 H8 2GQ 23 2GQ H9 H9 H 0 1 N N N -30.433 -27.014 1.828 -5.247 -0.810 -0.541 H9 2GQ 24 2GQ H10 H10 H 0 1 N N N -31.123 -28.671 1.902 -4.936 -0.229 1.126 H10 2GQ 25 2GQ H11 H11 H 0 1 N N N -29.155 -28.213 0.306 -4.220 1.139 -1.533 H11 2GQ 26 2GQ H12 H12 H 0 1 N N N -29.098 -29.660 1.370 -4.977 1.858 -0.072 H12 2GQ 27 2GQ H13 H13 H 0 1 N N N -27.015 -28.590 1.784 -2.928 1.755 1.182 H13 2GQ 28 2GQ H14 H14 H 0 1 N N N -27.760 -26.955 1.778 -2.311 2.144 -0.453 H14 2GQ 29 2GQ H15 H15 H 0 1 N N N -25.894 -28.198 3.091 -0.909 -2.100 0.008 H15 2GQ 30 # 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 2GQ C10 C9 SING N N 1 2GQ C10 C11 SING N N 2 2GQ C9 N1 SING N N 3 2GQ C11 C12 SING N N 4 2GQ N1 C12 SING N N 5 2GQ N1 C7 SING N N 6 2GQ N C7 SING N N 7 2GQ N C8 SING N N 8 2GQ C7 C6 DOUB N N 9 2GQ O C8 DOUB N N 10 2GQ C8 C3 SING N N 11 2GQ C6 C4 SING N N 12 2GQ C3 C4 DOUB Y N 13 2GQ C3 C2 SING Y N 14 2GQ C4 C5 SING Y N 15 2GQ C2 C1 DOUB Y N 16 2GQ C5 C DOUB Y N 17 2GQ C1 C SING Y N 18 2GQ C2 H1 SING N N 19 2GQ C1 H2 SING N N 20 2GQ C6 H3 SING N N 21 2GQ C5 H5 SING N N 22 2GQ C H6 SING N N 23 2GQ C12 H7 SING N N 24 2GQ C12 H8 SING N N 25 2GQ C11 H9 SING N N 26 2GQ C11 H10 SING N N 27 2GQ C10 H11 SING N N 28 2GQ C10 H12 SING N N 29 2GQ C9 H13 SING N N 30 2GQ C9 H14 SING N N 31 2GQ N H15 SING N N 32 # 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 2GQ SMILES ACDLabs 12.01 "O=C2c1ccccc1C=C(N2)N3CCCC3" 2GQ InChI InChI 1.03 "InChI=1S/C13H14N2O/c16-13-11-6-2-1-5-10(11)9-12(14-13)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)" 2GQ InChIKey InChI 1.03 YGHVWKFNYLLGEJ-UHFFFAOYSA-N 2GQ SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Cc2ccccc12)N3CCCC3" 2GQ SMILES CACTVS 3.385 "O=C1NC(=Cc2ccccc12)N3CCCC3" 2GQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C=C(NC2=O)N3CCCC3" 2GQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C=C(NC2=O)N3CCCC3" # 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 2GQ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one" 2GQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-pyrrolidin-1-yl-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 2GQ "Create component" 2013-10-16 RCSB 2GQ "Initial release" 2013-12-18 RCSB #