data_G1O # _chem_comp.id G1O _chem_comp.name "5-amino-4-methylisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-08 _chem_comp.pdbx_modified_date 2015-07-24 _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 174.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G1O _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 4UVT _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 G1O CAA CAA C 0 1 Y N N 10.068 -42.808 -13.198 0.328 -2.125 -0.003 CAA G1O 1 G1O CAB CAB C 0 1 Y N N 10.993 -43.776 -12.798 -0.983 -2.547 -0.004 CAB G1O 2 G1O CAC CAC C 0 1 Y N N 11.651 -44.560 -13.744 -2.025 -1.630 -0.003 CAC G1O 3 G1O CAD CAD C 0 1 Y N N 11.373 -44.391 -15.108 -1.769 -0.271 -0.002 CAD G1O 4 G1O CAE CAE C 0 1 Y N N 10.423 -43.422 -15.519 -0.441 0.179 -0.000 CAE G1O 5 G1O CAF CAF C 0 1 Y N N 9.776 -42.624 -14.542 0.615 -0.759 -0.001 CAF G1O 6 G1O CAG CAG C 0 1 N N N 8.847 -41.651 -14.908 1.993 -0.256 0.001 CAG G1O 7 G1O CAH CAH C 0 1 N N N 10.103 -43.219 -16.874 -0.106 1.604 0.002 CAH G1O 8 G1O CAI CAI C 0 1 N N N 9.161 -42.247 -17.229 1.183 1.979 0.004 CAI G1O 9 G1O NAJ NAJ N 0 1 N N N 8.530 -41.472 -16.250 2.208 1.075 0.004 NAJ G1O 10 G1O OAK OAK O 0 1 N N N 8.291 -40.939 -14.074 2.932 -1.031 0.001 OAK G1O 11 G1O NAL NAL N 0 1 N N N 12.021 -45.179 -15.982 -2.823 0.645 -0.002 NAL G1O 12 G1O CAM CAM C 0 1 N N N 10.727 -44.034 -17.996 -1.199 2.641 0.002 CAM G1O 13 G1O HAA HAA H 0 1 N N N 9.576 -42.198 -12.455 1.131 -2.848 0.001 HAA G1O 14 G1O HAB HAB H 0 1 N N N 11.200 -43.918 -11.747 -1.202 -3.604 -0.006 HAB G1O 15 G1O HAC HAC H 0 1 N N N 12.374 -45.297 -13.427 -3.046 -1.982 -0.004 HAC G1O 16 G1O HAI HAI H 0 1 N N N 8.918 -42.093 -18.270 1.419 3.033 0.005 HAI G1O 17 G1O HNAJ HNAJ H 0 0 N N N 7.850 -40.788 -16.516 3.121 1.402 0.005 HNAJ G1O 18 G1O HNAL HNAL H 0 0 N N N 11.731 -44.955 -16.912 -3.608 0.480 0.543 HNAL G1O 19 G1O HNAA HNAA H 0 0 N N N 13.006 -45.032 -15.896 -2.769 1.445 -0.547 HNAA G1O 20 G1O HAM HAM H 0 1 N N N 10.325 -43.697 -18.963 -1.876 2.456 0.836 HAM G1O 21 G1O HAMA HAMA H 0 0 N N N 11.818 -43.897 -17.985 -0.759 3.633 0.105 HAMA G1O 22 G1O HAMB HAMB H 0 0 N N N 10.490 -45.098 -17.852 -1.753 2.585 -0.935 HAMB G1O 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 G1O CAA CAB DOUB Y N 1 G1O CAA CAF SING Y N 2 G1O CAB CAC SING Y N 3 G1O CAC CAD DOUB Y N 4 G1O CAD CAE SING Y N 5 G1O CAD NAL SING N N 6 G1O CAE CAF DOUB Y N 7 G1O CAE CAH SING N N 8 G1O CAF CAG SING N N 9 G1O CAG NAJ SING N N 10 G1O CAG OAK DOUB N N 11 G1O CAH CAI DOUB N N 12 G1O CAH CAM SING N N 13 G1O CAI NAJ SING N N 14 G1O CAA HAA SING N N 15 G1O CAB HAB SING N N 16 G1O CAC HAC SING N N 17 G1O CAI HAI SING N N 18 G1O NAJ HNAJ SING N N 19 G1O NAL HNAL SING N N 20 G1O NAL HNAA SING N N 21 G1O CAM HAM SING N N 22 G1O CAM HAMA SING N N 23 G1O CAM HAMB 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 G1O SMILES ACDLabs 12.01 "O=C1c2cccc(c2C(=CN1)C)N" G1O InChI InChI 1.03 "InChI=1S/C10H10N2O/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-5H,11H2,1H3,(H,12,13)" G1O InChIKey InChI 1.03 HIQZHQXXBMHINP-UHFFFAOYSA-N G1O SMILES_CANONICAL CACTVS 3.385 "CC1=CNC(=O)c2cccc(N)c12" G1O SMILES CACTVS 3.385 "CC1=CNC(=O)c2cccc(N)c12" G1O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CNC(=O)c2c1c(ccc2)N" G1O SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CNC(=O)c2c1c(ccc2)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 G1O "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-4-methylisoquinolin-1(2H)-one" G1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-azanyl-4-methyl-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 G1O "Create component" 2014-08-08 EBI G1O "Initial release" 2015-07-29 RCSB #