data_LY1
# 
_chem_comp.id                                    LY1 
_chem_comp.name                                  8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 Cl2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-26 
_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                        216.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LY1 
_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        1N7I 
_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 
LY1 C1   C1   C  0 1 N N N 28.741 42.988 18.605 -1.343 0.022  1.470  C1   LY1 1  
LY1 N1   N1   N  0 1 N N N 30.204 42.962 18.962 -1.107 0.756  2.718  N1   LY1 2  
LY1 C2   C2   C  0 1 N N N 30.599 44.097 19.842 -0.636 -0.227 3.703  C2   LY1 3  
LY1 C3   C3   C  0 1 N N N 30.578 45.432 19.110 0.680  -0.836 3.255  C3   LY1 4  
LY1 C4   C4   C  0 1 N N N 29.182 45.833 18.663 1.460  0.242  2.496  C4   LY1 5  
LY1 C4A  C4A  C  0 1 Y N N 28.728 45.174 17.390 1.160  0.144  1.024  C4A  LY1 6  
LY1 C5   C5   C  0 1 Y N N 28.533 45.955 16.267 2.220  0.153  0.130  C5   LY1 7  
LY1 C6   C6   C  0 1 Y N N 28.115 45.369 15.085 1.988  0.085  -1.228 C6   LY1 8  
LY1 C7   C7   C  0 1 Y N N 27.876 43.994 15.005 0.689  0.012  -1.697 C7   LY1 9  
LY1 C8   C8   C  0 1 Y N N 28.067 43.160 16.152 -0.365 0.005  -0.806 C8   LY1 10 
LY1 C8A  C8A  C  0 1 Y N N 28.503 43.787 17.346 -0.133 0.060  0.565  C8A  LY1 11 
LY1 CL1  CL1  CL 0 0 N N N 27.461 43.486 13.690 0.384  -0.063 -3.404 CL1  LY1 12 
LY1 CL2  CL2  CL 0 0 N N N 27.799 41.670 16.148 -1.994 -0.080 -1.400 CL2  LY1 13 
LY1 HC11 1HC1 H  0 0 N N N 28.118 43.361 19.452 -1.578 -1.014 1.707  HC11 LY1 14 
LY1 HC12 2HC1 H  0 0 N N N 28.320 41.959 18.524 -2.190 0.468  0.950  HC12 LY1 15 
LY1 HN11 1HN1 H  0 0 N N N 30.785 42.928 18.124 -2.007 1.080  3.038  HN11 LY1 16 
LY1 HC21 1HC2 H  0 0 N N N 31.592 43.913 20.315 -1.381 -1.017 3.808  HC21 LY1 17 
LY1 HC22 2HC2 H  0 0 N N N 29.968 44.132 20.761 -0.498 0.263  4.666  HC22 LY1 18 
LY1 HC31 1HC3 H  0 0 N N N 31.288 45.428 18.250 0.490  -1.685 2.599  HC31 LY1 19 
LY1 HC32 2HC3 H  0 0 N N N 31.047 46.234 19.727 1.251  -1.161 4.125  HC32 LY1 20 
LY1 HC41 1HC4 H  0 0 N N N 29.104 46.942 18.577 2.529  0.099  2.659  HC41 LY1 21 
LY1 HC42 2HC4 H  0 0 N N N 28.445 45.653 19.480 1.167  1.226  2.861  HC42 LY1 22 
LY1 HC51 1HC5 H  0 0 N N N 28.710 47.043 16.314 3.233  0.213  0.500  HC51 LY1 23 
LY1 HC61 1HC6 H  0 0 N N N 27.971 46.006 14.196 2.817  0.088  -1.921 HC61 LY1 24 
# 
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 
LY1 C1  N1   SING N N 1  
LY1 C1  C8A  SING N N 2  
LY1 C1  HC11 SING N N 3  
LY1 C1  HC12 SING N N 4  
LY1 N1  C2   SING N N 5  
LY1 N1  HN11 SING N N 6  
LY1 C2  C3   SING N N 7  
LY1 C2  HC21 SING N N 8  
LY1 C2  HC22 SING N N 9  
LY1 C3  C4   SING N N 10 
LY1 C3  HC31 SING N N 11 
LY1 C3  HC32 SING N N 12 
LY1 C4  C4A  SING N N 13 
LY1 C4  HC41 SING N N 14 
LY1 C4  HC42 SING N N 15 
LY1 C4A C5   DOUB Y N 16 
LY1 C4A C8A  SING Y N 17 
LY1 C5  C6   SING Y N 18 
LY1 C5  HC51 SING N N 19 
LY1 C6  C7   DOUB Y N 20 
LY1 C6  HC61 SING N N 21 
LY1 C7  C8   SING Y N 22 
LY1 C7  CL1  SING N N 23 
LY1 C8  C8A  DOUB Y N 24 
LY1 C8  CL2  SING N N 25 
# 
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 
LY1 SMILES           ACDLabs              10.04 Clc1c2c(ccc1Cl)CCCNC2                                                    
LY1 InChI            InChI                1.02b InChI=1/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2 
LY1 InChIKey         InChI                1.02b IADAQXMUWITWNG-UHFFFAOYAL                                                
LY1 SMILES_CANONICAL CACTVS               3.341 Clc1ccc2CCCNCc2c1Cl                                                      
LY1 SMILES           CACTVS               3.341 Clc1ccc2CCCNCc2c1Cl                                                      
LY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c2c1CCCNC2)Cl)Cl                                                  
LY1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c2c1CCCNC2)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 
LY1 "SYSTEMATIC NAME" ACDLabs              10.04 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 
LY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 
# 
