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 
# 
