data_KUF
# 
_chem_comp.id                                    KUF 
_chem_comp.name                                  7-METHYL-2H-ISOQUINOLIN-1-ONE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-08 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        159.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KUF 
_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        5AM2 
_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 
KUF C4   C4   C 0 1 Y N N -7.841  -7.853 22.633 -0.991 -1.818 0.000  C4   KUF 1  
KUF C3   C3   C 0 1 Y N N -8.985  -8.275 22.092 -2.190 -1.160 0.000  C3   KUF 2  
KUF C12  C12  C 0 1 Y N N -10.129 -8.147 24.279 -1.086 0.976  0.000  C12  KUF 3  
KUF C5   C5   C 0 1 Y N N -7.794  -7.598 24.028 0.197  -1.086 0.000  C5   KUF 4  
KUF C11  C11  C 0 1 Y N N -8.942  -7.733 24.888 0.149  0.328  0.000  C11  KUF 5  
KUF C2   C2   C 0 1 Y N N -10.062 -8.397 22.880 -2.242 0.227  -0.000 C2   KUF 6  
KUF C6   C6   C 0 1 N N N -6.518  -7.182 24.582 1.508  -1.737 -0.000 C6   KUF 7  
KUF C7   C7   C 0 1 N N N -6.490  -6.984 25.922 2.619  -0.982 -0.001 C7   KUF 8  
KUF C9   C9   C 0 1 N N N -8.875  -7.472 26.350 1.416  1.067  0.000  C9   KUF 9  
KUF C1   C1   C 0 1 N N N -11.104 -8.828 21.949 -3.579 0.923  -0.001 C1   KUF 10 
KUF N8   N8   N 0 1 N N N -7.605  -7.107 26.748 2.577  0.382  -0.000 N8   KUF 11 
KUF O10  O10  O 0 1 N N N -9.822  -7.572 27.135 1.419  2.285  0.000  O10  KUF 12 
KUF H4   H4   H 0 1 N N N -6.965  -7.708 22.019 -0.964 -2.897 0.005  H4   KUF 13 
KUF H3   H3   H 0 1 N N N -9.042  -8.514 21.040 -3.109 -1.728 0.000  H3   KUF 14 
KUF H12  H12  H 0 1 N N N -11.045 -8.270 24.838 -1.134 2.055  0.001  H12  KUF 15 
KUF H6   H6   H 0 1 N N N -5.644  -7.039 23.963 1.582  -2.814 -0.000 H6   KUF 16 
KUF H11C H11C H 0 0 N N N -11.121 -9.927 21.899 -3.902 1.090  1.026  H11C KUF 17 
KUF H12C H12C H 0 0 N N N -12.081 -8.462 22.297 -3.491 1.880  -0.515 H12C KUF 18 
KUF H13C H13C H 0 0 N N N -10.894 -8.419 20.950 -4.312 0.300  -0.515 H13C KUF 19 
KUF H7   H7   H 0 1 N N N -5.548  -6.715 26.376 3.581  -1.473 -0.001 H7   KUF 20 
KUF H8   H8   H 0 1 N N N -7.473  -6.913 27.720 3.412  0.877  0.000  H8   KUF 21 
# 
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 
KUF C4  C3   SING Y N 1  
KUF C4  C5   DOUB Y N 2  
KUF C3  C2   DOUB Y N 3  
KUF C12 C11  DOUB Y N 4  
KUF C12 C2   SING Y N 5  
KUF C5  C11  SING Y N 6  
KUF C5  C6   SING N N 7  
KUF C11 C9   SING N N 8  
KUF C2  C1   SING N N 9  
KUF C6  C7   DOUB N N 10 
KUF C7  N8   SING N N 11 
KUF C9  N8   SING N N 12 
KUF C9  O10  DOUB N N 13 
KUF C4  H4   SING N N 14 
KUF C3  H3   SING N N 15 
KUF C12 H12  SING N N 16 
KUF C6  H6   SING N N 17 
KUF C1  H11C SING N N 18 
KUF C1  H12C SING N N 19 
KUF C1  H13C SING N N 20 
KUF C7  H7   SING N N 21 
KUF N8  H8   SING N N 22 
# 
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 
KUF InChI            InChI                1.03  "InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)" 
KUF InChIKey         InChI                1.03  ZLTCEYHTNOZGIS-UHFFFAOYSA-N                                            
KUF SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2C=CNC(=O)c2c1"                                                 
KUF SMILES           CACTVS               3.385 "Cc1ccc2C=CNC(=O)c2c1"                                                 
KUF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)C(=O)NC=C2"                                               
KUF SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)C(=O)NC=C2"                                               
# 
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 
KUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 7-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 
KUF "Create component" 2015-03-08 EBI  
KUF "Initial release"  2015-05-13 RCSB 
# 
