data_5SG
# 
_chem_comp.id                                    5SG 
_chem_comp.name                                  isoquinolin-5-ol 
_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                     2015-11-21 
_chem_comp.pdbx_modified_date                    2016-06-03 
_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                     5SG 
_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        5EWH 
_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 
5SG CAD C1 C 0 1 Y N N 9.138  -13.085 3.282 2.280  -0.297 0.011  CAD 5SG 1  
5SG CAB C2 C 0 1 Y N N 9.789  -12.825 4.479 1.862  -1.625 -0.001 CAB 5SG 2  
5SG CAE C3 C 0 1 Y N N 9.309  -11.862 5.355 0.539  -1.948 -0.008 CAE 5SG 3  
5SG CAJ C4 C 0 1 Y N N 8.162  -11.145 5.036 -0.425 -0.927 -0.004 CAJ 5SG 4  
5SG CAG C5 C 0 1 Y N N 7.692  -10.182 5.919 -1.801 -1.202 -0.010 CAG 5SG 5  
5SG NAH N1 N 0 1 Y N N 6.541  -9.459  5.601 -2.665 -0.214 -0.005 NAH 5SG 6  
5SG CAC C6 C 0 1 Y N N 5.874  -9.712  4.392 -2.299 1.060  0.005  CAC 5SG 7  
5SG CAF C7 C 0 1 Y N N 6.352  -10.680 3.514 -0.987 1.431  0.013  CAF 5SG 8  
5SG CAK C8 C 0 1 Y N N 7.498  -11.395 3.837 -0.003 0.428  0.008  CAK 5SG 9  
5SG CAI C9 C 0 1 Y N N 7.997  -12.365 2.973 1.372  0.726  0.020  CAI 5SG 10 
5SG OAA O1 O 0 1 N N N 7.321  -12.582 1.820 1.794  2.017  0.031  OAA 5SG 11 
5SG H1  H1 H 0 1 N N N 9.515  -13.836 2.603 3.336  -0.071 0.016  H1  5SG 12 
5SG H2  H2 H 0 1 N N N 10.681 -13.379 4.732 2.601  -2.413 -0.004 H2  5SG 13 
5SG H3  H3 H 0 1 N N N 9.826  -11.670 6.284 0.233  -2.984 -0.017 H3  5SG 14 
5SG H4  H4 H 0 1 N N N 8.214  -9.994  6.846 -2.149 -2.224 -0.020 H4  5SG 15 
5SG H5  H5 H 0 1 N N N 4.985  -9.152  4.142 -3.060 1.826  0.009  H5  5SG 16 
5SG H6  H6 H 0 1 N N N 5.834  -10.874 2.586 -0.710 2.474  0.021  H6  5SG 17 
5SG H7  H7 H 0 1 N N N 6.570  -12.001 1.778 1.915  2.398  -0.849 H7  5SG 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 
5SG OAA CAI SING N N 1  
5SG CAI CAD DOUB Y N 2  
5SG CAI CAK SING Y N 3  
5SG CAD CAB SING Y N 4  
5SG CAF CAK DOUB Y N 5  
5SG CAF CAC SING Y N 6  
5SG CAK CAJ SING Y N 7  
5SG CAC NAH DOUB Y N 8  
5SG CAB CAE DOUB Y N 9  
5SG CAJ CAE SING Y N 10 
5SG CAJ CAG DOUB Y N 11 
5SG NAH CAG SING Y N 12 
5SG CAD H1  SING N N 13 
5SG CAB H2  SING N N 14 
5SG CAE H3  SING N N 15 
5SG CAG H4  SING N N 16 
5SG CAC H5  SING N N 17 
5SG CAF H6  SING N N 18 
5SG OAA 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 
5SG InChI            InChI                1.03  "InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H" 
5SG InChIKey         InChI                1.03  CSNXUYRHPXGSJD-UHFFFAOYSA-N                             
5SG SMILES_CANONICAL CACTVS               3.385 Oc1cccc2cnccc12                                         
5SG SMILES           CACTVS               3.385 Oc1cccc2cnccc12                                         
5SG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2cnccc2c(c1)O"                                     
5SG SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc2cnccc2c(c1)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 
5SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 isoquinolin-5-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5SG "Create component" 2015-11-21 EBI  
5SG "Initial release"  2016-06-08 RCSB 
# 
