data_1SQ
# 
_chem_comp.id                                    1SQ 
_chem_comp.name                                  ISOQUINOLIN-1-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-AMINO-ISOQUINOLINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        144.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1SQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
1SQ N1   N1   N 0 1 N N N 66.651 49.046 6.124  -2.936 1.746  3.495 N1   1SQ 1  
1SQ C2   C2   C 0 1 Y N N 67.421 49.087 7.244  -1.608 2.192  3.719 C2   1SQ 2  
1SQ N3   N3   N 0 1 Y N N 67.883 50.292 7.640  -1.412 2.978  4.802 N3   1SQ 3  
1SQ C4   C4   C 0 1 Y N N 68.651 50.333 8.735  -0.149 3.402  5.016 C4   1SQ 4  
1SQ C5   C5   C 0 1 Y N N 68.955 49.222 9.497  0.929  3.084  4.203 C5   1SQ 5  
1SQ C6   C6   C 0 1 Y N N 68.455 47.981 9.133  0.705  2.270  3.087 C6   1SQ 6  
1SQ C7   C7   C 0 1 Y N N 68.715 46.826 9.862  1.743  1.902  2.216 C7   1SQ 7  
1SQ C8   C8   C 0 1 Y N N 68.196 45.613 9.454  1.488  1.089  1.110 C8   1SQ 8  
1SQ C9   C9   C 0 1 Y N N 67.425 45.540 8.314  0.196  0.633  0.861 C9   1SQ 9  
1SQ C10  C10  C 0 1 Y N N 67.156 46.674 7.584  -0.847 0.988  1.716 C10  1SQ 10 
1SQ C11  C11  C 0 1 Y N N 67.657 47.906 7.978  -0.602 1.806  2.831 C11  1SQ 11 
1SQ HN11 1HN1 H 0 0 N N N 65.685 49.036 6.383  -3.355 1.136  4.161 HN11 1SQ 12 
1SQ HN12 2HN1 H 0 0 N N N 66.837 49.852 5.562  -3.380 1.977  2.634 HN12 1SQ 13 
1SQ H4   H4   H 0 1 N N N 69.055 51.287 9.040  -0.016 4.031  5.890 H4   1SQ 14 
1SQ H5   H5   H 0 1 N N N 69.580 49.319 10.373 1.918  3.464  4.440 H5   1SQ 15 
1SQ H7   H7   H 0 1 N N N 69.326 46.878 10.751 2.761  2.246  2.391 H7   1SQ 16 
1SQ H8   H8   H 0 1 N N N 68.395 44.721 10.029 2.299  0.811  0.444 H8   1SQ 17 
1SQ H9   H9   H 0 1 N N N 67.030 44.588 7.992  0.000  -0.000 0.000 H9   1SQ 18 
1SQ H10  H10  H 0 1 N N N 66.548 46.605 6.694  -1.842 0.614  1.489 H10  1SQ 19 
# 
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 
1SQ N1  C2   SING N N 1  
1SQ N1  HN11 SING N N 2  
1SQ N1  HN12 SING N N 3  
1SQ C2  N3   DOUB Y N 4  
1SQ C2  C11  SING Y N 5  
1SQ N3  C4   SING Y N 6  
1SQ C4  C5   DOUB Y N 7  
1SQ C4  H4   SING N N 8  
1SQ C5  C6   SING Y N 9  
1SQ C5  H5   SING N N 10 
1SQ C6  C11  SING Y N 11 
1SQ C6  C7   DOUB Y N 12 
1SQ C7  C8   SING Y N 13 
1SQ C7  H7   SING N N 14 
1SQ C8  C9   DOUB Y N 15 
1SQ C8  H8   SING N N 16 
1SQ C9  C10  SING Y N 17 
1SQ C9  H9   SING N N 18 
1SQ C10 C11  DOUB Y N 19 
1SQ C10 H10  SING N N 20 
# 
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 
1SQ SMILES           ACDLabs              10.04 n1c(c2c(cc1)cccc2)N                                                  
1SQ InChI            InChI                1.02b InChI=1/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)/f/h10H2 
1SQ InChIKey         InChI                1.02b OSILBMSORKFRTB-GIMVELNWCP                                            
1SQ SMILES_CANONICAL CACTVS               3.341 Nc1nccc2ccccc12                                                      
1SQ SMILES           CACTVS               3.341 Nc1nccc2ccccc12                                                      
1SQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccnc2N                                                    
1SQ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)ccnc2N                                                    
# 
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 
1SQ "SYSTEMATIC NAME" ACDLabs              10.04 isoquinolin-1-amine 
1SQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 isoquinolin-1-amine 
# 
