data_4YS
# 
_chem_comp.id                                    4YS 
_chem_comp.name                                  "isoquinolin-1(2H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-26 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        145.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4YS 
_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        5C87 
_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 
4YS CAE C1 C 0 1 Y N N 7.926  -11.334 3.708 1.762  -1.296 0.003  CAE 4YS 1  
4YS CAB C2 C 0 1 Y N N 6.669  -10.776 3.501 2.738  -0.339 0.002  CAB 4YS 2  
4YS CAC C3 C 0 1 Y N N 5.751  -11.434 2.693 2.414  1.011  -0.001 CAC 4YS 3  
4YS CAF C4 C 0 1 Y N N 6.082  -12.646 2.091 1.098  1.419  -0.002 CAF 4YS 4  
4YS CAK C5 C 0 1 Y N N 7.339  -13.206 2.292 0.085  0.461  -0.001 CAK 4YS 5  
4YS CAJ C6 C 0 1 Y N N 8.258  -12.545 3.107 0.420  -0.912 -0.004 CAJ 4YS 6  
4YS CAG C7 C 0 1 N N N 9.515  -13.101 3.321 -0.667 -1.893 -0.003 CAG 4YS 7  
4YS CAD C8 C 0 1 N N N 9.837  -14.312 2.715 -1.940 -1.467 0.001  CAD 4YS 8  
4YS NAH N1 N 0 1 N N N 8.896  -14.965 1.905 -2.268 -0.141 0.003  NAH 4YS 9  
4YS CAI C9 C 0 1 N N N 7.688  -14.427 1.705 -1.335 0.831  -0.002 CAI 4YS 10 
4YS OAA O1 O 0 1 N N N 6.768  -15.056 0.914 -1.666 2.003  0.001  OAA 4YS 11 
4YS H1  H1 H 0 1 N N N 8.645  -10.828 4.335 2.027  -2.343 0.005  H1  4YS 12 
4YS H2  H2 H 0 1 N N N 6.408  -9.837  3.966 3.776  -0.638 0.004  H2  4YS 13 
4YS H3  H3 H 0 1 N N N 4.774  -11.003 2.530 3.202  1.749  -0.001 H3  4YS 14 
4YS H4  H4 H 0 1 N N N 5.361  -13.152 1.467 0.854  2.471  0.001  H4  4YS 15 
4YS H5  H5 H 0 1 N N N 10.234 -12.598 3.951 -0.447 -2.950 -0.006 H5  4YS 16 
4YS H6  H6 H 0 1 N N N 10.812 -14.749 2.869 -2.734 -2.199 0.001  H6  4YS 17 
4YS H7  H7 H 0 1 N N N 9.130  -15.837 1.475 -3.205 0.109  0.005  H7  4YS 18 
# 
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 
4YS OAA CAI DOUB N N 1  
4YS CAI NAH SING N N 2  
4YS CAI CAK SING N N 3  
4YS NAH CAD SING N N 4  
4YS CAF CAK DOUB Y N 5  
4YS CAF CAC SING Y N 6  
4YS CAK CAJ SING Y N 7  
4YS CAC CAB DOUB Y N 8  
4YS CAD CAG DOUB N N 9  
4YS CAJ CAG SING N N 10 
4YS CAJ CAE DOUB Y N 11 
4YS CAB CAE SING Y N 12 
4YS CAE H1  SING N N 13 
4YS CAB H2  SING N N 14 
4YS CAC H3  SING N N 15 
4YS CAF H4  SING N N 16 
4YS CAG H5  SING N N 17 
4YS CAD H6  SING N N 18 
4YS NAH H7  SING N N 19 
# 
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 
4YS SMILES           ACDLabs              12.01 c1cccc2c1C=CNC2=O                                              
4YS InChI            InChI                1.03  "InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)" 
4YS InChIKey         InChI                1.03  VDBNYAPERZTOOF-UHFFFAOYSA-N                                    
4YS SMILES_CANONICAL CACTVS               3.385 O=C1NC=Cc2ccccc12                                              
4YS SMILES           CACTVS               3.385 O=C1NC=Cc2ccccc12                                              
4YS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C=CNC2=O"                                          
4YS SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C=CNC2=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 
4YS "SYSTEMATIC NAME" ACDLabs              12.01 "isoquinolin-1(2H)-one" 
4YS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 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 
4YS "Create component" 2015-06-26 EBI  
4YS "Initial release"  2016-05-25 RCSB 
# 
