data_SKA
# 
_chem_comp.id                                    SKA 
_chem_comp.name                                  7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 Cl2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SK&F 64139" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        202.080 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SKA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YZ3 
_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 
SKA CL4  CL4  CL 0 0 N N N 26.683 41.443 16.484 -1.229 -1.985 0.047  CL4  SKA 1  
SKA C4   C4   C  0 1 Y N N 27.258 43.076 16.437 -0.575 -0.377 0.013  C4   SKA 2  
SKA C5   C5   C  0 1 Y N N 27.886 43.615 17.559 0.799  -0.190 0.004  C5   SKA 3  
SKA C11  C11  C  0 1 N N N 28.074 42.807 18.846 1.696  -1.399 0.026  C11  SKA 4  
SKA N10  N10  N  0 1 N N N 29.106 43.407 19.711 3.035  -1.061 -0.462 N10  SKA 5  
SKA C9   C9   C  0 1 N N N 28.818 44.824 19.975 3.525  0.039  0.381  C9   SKA 6  
SKA C8   C8   C  0 1 N N N 29.042 45.615 18.684 2.804  1.326  -0.022 C8   SKA 7  
SKA C6   C6   C  0 1 Y N N 28.332 44.936 17.508 1.314  1.089  -0.017 C6   SKA 8  
SKA C1   C1   C  0 1 Y N N 28.152 45.697 16.360 0.461  2.180  -0.035 C1   SKA 9  
SKA C2   C2   C  0 1 Y N N 27.524 45.151 15.243 -0.907 1.994  -0.032 C2   SKA 10 
SKA C3   C3   C  0 1 Y N N 27.076 43.837 15.282 -1.427 0.712  -0.011 C3   SKA 11 
SKA CL3  CL3  CL 0 0 N N N 26.302 43.192 13.876 -3.146 0.472  -0.008 CL3  SKA 12 
SKA H111 1H11 H  0 0 N N N 28.396 41.791 18.574 1.268  -2.174 -0.610 H111 SKA 13 
SKA H112 2H11 H  0 0 N N N 27.120 42.784 19.394 1.770  -1.773 1.047  H112 SKA 14 
SKA H10  H10  H  0 1 N N N 29.128 42.913 20.580 3.624  -1.858 -0.270 H10  SKA 15 
SKA H91  1H9  H  0 1 N N N 29.482 45.201 20.767 4.599  0.161  0.236  H91  SKA 16 
SKA H92  2H9  H  0 1 N N N 27.775 44.937 20.304 3.319  -0.183 1.428  H92  SKA 17 
SKA H81  1H8  H  0 1 N N N 30.121 45.655 18.474 3.121  1.623  -1.022 H81  SKA 18 
SKA H82  2H8  H  0 1 N N N 28.640 46.631 18.810 3.048  2.117  0.686  H82  SKA 19 
SKA H1   H1   H  0 1 N N N 28.501 46.719 16.333 0.868  3.181  -0.051 H1   SKA 20 
SKA H2   H2   H  0 1 N N N 27.386 45.746 14.352 -1.570 2.847  -0.047 H2   SKA 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 
SKA CL4 C4   SING N N 1  
SKA C4  C5   DOUB Y N 2  
SKA C4  C3   SING Y N 3  
SKA C5  C11  SING N N 4  
SKA C5  C6   SING Y N 5  
SKA C11 N10  SING N N 6  
SKA C11 H111 SING N N 7  
SKA C11 H112 SING N N 8  
SKA N10 C9   SING N N 9  
SKA N10 H10  SING N N 10 
SKA C9  C8   SING N N 11 
SKA C9  H91  SING N N 12 
SKA C9  H92  SING N N 13 
SKA C8  C6   SING N N 14 
SKA C8  H81  SING N N 15 
SKA C8  H82  SING N N 16 
SKA C6  C1   DOUB Y N 17 
SKA C1  C2   SING Y N 18 
SKA C1  H1   SING N N 19 
SKA C2  C3   DOUB Y N 20 
SKA C2  H2   SING N N 21 
SKA C3  CL3  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 
SKA SMILES           ACDLabs              10.04 Clc1c(Cl)ccc2c1CNCC2                                            
SKA InChI            InChI                1.02b InChI=1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2 
SKA InChIKey         InChI                1.02b WFPUBEDBBOGGIQ-UHFFFAOYAZ                                       
SKA SMILES_CANONICAL CACTVS               3.341 Clc1ccc2CCNCc2c1Cl                                              
SKA SMILES           CACTVS               3.341 Clc1ccc2CCNCc2c1Cl                                              
SKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c2c1CCNC2)Cl)Cl                                          
SKA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c2c1CCNC2)Cl)Cl                                          
# 
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 
SKA "SYSTEMATIC NAME" ACDLabs              10.04 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline 
SKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline 
# 
